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 2024.09.22 11:11:01 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.664 0.665 1.000- 3 2.77 2 2.77 10 2.77 11 2.77 7 2.77 5 2.77 17 2.80 19 2.80 18 2.80 2 0.414 0.915 1.000- 3 2.77 1 2.77 15 2.77 11 2.77 4 2.77 8 2.77 23 2.80 21 2.80 19 2.81 3 0.414 0.665 1.000- 2 2.77 1 2.77 4 2.77 7 2.77 12 2.77 14 2.78 26 2.79 25 2.80 19 2.80 4 0.164 0.915 1.000- 2 2.77 12 2.77 6 2.77 3 2.77 8 2.77 9 2.77 32 2.80 26 2.80 23 2.80 5 0.914 0.415 0.000- 16 2.77 8 2.77 6 2.77 10 2.77 7 2.77 1 2.77 18 2.79 24 2.80 20 2.81 6 0.914 0.165 1.000- 7 2.77 5 2.77 13 2.77 9 2.77 4 2.77 8 2.77 32 2.79 29 2.80 24 2.82 7 0.664 0.415 1.000- 6 2.77 5 2.77 1 2.77 13 2.77 14 2.77 3 2.77 25 2.79 29 2.80 18 2.80 8 0.164 0.165 0.000- 16 2.77 15 2.77 5 2.77 6 2.77 4 2.77 2 2.77 23 2.79 24 2.80 22 2.81 9 0.914 0.915 1.000- 13 2.77 11 2.77 6 2.77 12 2.77 4 2.77 10 2.77 32 2.80 30 2.80 28 2.80 10 0.914 0.665 1.000- 11 2.77 5 2.77 1 2.77 16 2.77 12 2.77 9 2.77 28 2.79 17 2.79 20 2.81 11 0.664 0.915 1.000- 10 2.77 9 2.77 1 2.77 2 2.77 15 2.77 13 2.77 30 2.80 21 2.80 17 2.80 12 0.164 0.665 1.000- 4 2.77 9 2.77 10 2.77 3 2.77 14 2.77 16 2.78 28 2.79 26 2.79 27 2.80 13 0.664 0.165 1.000- 9 2.77 6 2.77 11 2.77 7 2.77 14 2.77 15 2.78 30 2.80 29 2.80 31 2.80 14 0.414 0.415 1.000- 15 2.77 13 2.77 7 2.77 16 2.77 12 2.77 3 2.78 25 2.79 31 2.80 27 2.80 15 0.414 0.165 0.000- 8 2.77 2 2.77 11 2.77 16 2.77 14 2.77 13 2.78 31 2.79 21 2.79 22 2.81 16 0.164 0.415 0.000- 8 2.77 5 2.77 15 2.77 10 2.77 14 2.77 12 2.78 27 2.79 20 2.80 22 2.81 17 0.747 0.748 0.079- 40 2.77 38 2.77 18 2.77 19 2.77 28 2.77 21 2.77 36 2.77 20 2.78 30 2.78 10 2.79 1 2.80 11 2.80 18 0.748 0.498 0.079- 41 2.77 17 2.77 36 2.77 29 2.77 19 2.77 25 2.77 24 2.77 44 2.77 20 2.77 5 2.79 1 2.80 7 2.80 19 0.498 0.748 0.079- 45 2.76 38 2.77 17 2.77 21 2.77 18 2.77 41 2.77 26 2.77 23 2.77 25 2.77 1 2.80 3 2.80 2 2.81 20 0.998 0.498 0.080- 24 2.76 34 2.76 36 2.76 22 2.76 27 2.77 28 2.77 18 2.77 17 2.78 35 2.79 16 2.80 5 2.81 10 2.81 21 0.497 0.998 0.079- 23 2.77 19 2.77 38 2.77 31 2.77 37 2.77 30 2.77 17 2.77 39 2.77 22 2.78 15 2.79 2 2.80 11 2.80 22 0.247 0.249 0.080- 33 2.76 24 2.76 39 2.76 20 2.76 31 2.76 27 2.76 23 2.77 21 2.78 35 2.78 16 2.81 8 2.81 15 2.81 23 0.248 0.998 0.079- 45 2.77 21 2.77 24 2.77 19 2.77 32 2.77 26 2.77 39 2.77 46 2.77 22 2.77 8 2.79 2 2.80 4 2.80 24 0.998 0.249 0.080- 44 2.75 46 2.76 20 2.76 22 2.76 23 2.77 18 2.77 32 2.78 29 2.78 8 2.80 35 2.80 5 2.80 6 2.82 25 0.498 0.498 0.079- 43 2.76 42 2.77 29 2.77 18 2.77 19 2.77 31 2.77 27 2.77 41 2.78 26 2.78 7 2.79 14 2.79 3 2.80 26 0.247 0.748 0.079- 43 2.76 47 2.76 45 2.77 19 2.77 23 2.77 28 2.78 25 2.78 32 2.78 27 2.78 3 2.79 12 2.79 4 2.80 27 0.247 0.498 0.079- 43 2.76 22 2.76 20 2.77 31 2.77 28 2.77 34 2.77 25 2.77 26 2.78 33 2.78 16 2.79 14 2.80 12 2.80 28 0.997 0.748 0.079- 47 2.76 40 2.77 20 2.77 17 2.77 27 2.77 26 2.78 30 2.78 34 2.78 32 2.78 10 2.79 12 2.79 9 2.80 29 0.748 0.248 0.079- 42 2.75 32 2.77 48 2.77 18 2.77 25 2.77 44 2.77 30 2.77 31 2.78 24 2.78 6 2.80 13 2.80 7 2.80 30 0.747 0.998 0.079- 40 2.76 37 2.77 21 2.77 29 2.77 31 2.77 48 2.77 32 2.78 28 2.78 17 2.78 13 2.80 9 2.80 11 2.80 31 0.497 0.248 0.079- 42 2.76 22 2.76 27 2.77 37 2.77 21 2.77 30 2.77 25 2.77 29 2.78 33 2.79 15 2.79 14 2.80 13 2.80 32 0.997 0.999 0.079- 47 2.75 29 2.77 23 2.77 48 2.77 30 2.78 26 2.78 24 2.78 46 2.78 28 2.78 6 2.79 4 2.80 9 2.80 33 0.330 0.332 0.157- 49 2.73 35 2.74 22 2.76 34 2.76 39 2.78 37 2.78 27 2.78 43 2.78 31 2.79 42 2.79 50 2.81 51 2.86 34 0.081 0.581 0.157- 35 2.76 20 2.76 33 2.76 53 2.77 27 2.77 40 2.78 36 2.78 43 2.78 28 2.78 47 2.78 55 2.80 51 2.85 35 0.082 0.332 0.159- 33 2.74 34 2.76 36 2.77 39 2.77 44 2.78 46 2.78 22 2.78 58 2.79 57 2.79 20 2.79 51 2.80 24 2.80 36 0.831 0.581 0.157- 20 2.76 41 2.77 44 2.77 18 2.77 38 2.77 35 2.77 17 2.77 34 2.78 40 2.78 55 2.79 64 2.80 58 2.81 37 0.581 0.081 0.157- 42 2.76 31 2.77 30 2.77 40 2.77 21 2.77 39 2.77 38 2.77 48 2.78 33 2.78 50 2.80 52 2.81 56 2.81 38 0.581 0.831 0.157- 19 2.77 17 2.77 36 2.77 21 2.77 39 2.77 40 2.77 37 2.77 45 2.78 41 2.78 56 2.80 61 2.81 64 2.81 39 0.331 0.081 0.157- 22 2.76 45 2.76 46 2.76 38 2.77 23 2.77 37 2.77 21 2.77 35 2.77 33 2.78 50 2.79 61 2.80 57 2.81 40 0.831 0.832 0.156- 30 2.76 28 2.77 17 2.77 47 2.77 48 2.77 37 2.77 38 2.77 34 2.78 36 2.78 55 2.79 54 2.81 56 2.81 41 0.581 0.580 0.157- 43 2.77 18 2.77 36 2.77 19 2.77 42 2.77 44 2.77 25 2.78 38 2.78 45 2.78 60 2.80 62 2.80 64 2.81 42 0.582 0.330 0.156- 29 2.75 49 2.76 31 2.76 48 2.76 37 2.76 25 2.77 41 2.77 44 2.78 43 2.79 33 2.79 60 2.82 52 2.83 43 0.331 0.582 0.156- 26 2.76 25 2.76 27 2.76 45 2.76 41 2.77 49 2.77 34 2.78 47 2.78 33 2.78 42 2.79 53 2.79 62 2.82 44 0.832 0.331 0.157- 24 2.75 46 2.76 48 2.77 36 2.77 29 2.77 18 2.77 41 2.77 42 2.78 35 2.78 60 2.80 58 2.80 59 2.81 45 0.330 0.832 0.157- 39 2.76 19 2.76 43 2.76 23 2.77 46 2.77 26 2.77 47 2.77 38 2.78 41 2.78 63 2.80 62 2.80 61 2.81 46 0.081 0.082 0.157- 24 2.76 44 2.76 39 2.76 47 2.77 45 2.77 48 2.77 23 2.77 32 2.78 35 2.78 63 2.80 59 2.81 57 2.81 47 0.080 0.833 0.156- 32 2.75 48 2.76 28 2.76 26 2.76 40 2.77 46 2.77 45 2.77 53 2.78 43 2.78 34 2.78 54 2.82 63 2.82 48 0.831 0.081 0.157- 47 2.76 42 2.76 44 2.77 29 2.77 40 2.77 46 2.77 30 2.77 32 2.77 37 2.78 54 2.80 59 2.80 52 2.81 49 0.415 0.414 0.233- 65 2.64 66 2.70 33 2.73 42 2.76 43 2.77 52 2.78 60 2.78 50 2.79 62 2.79 53 2.80 51 2.81 50 0.415 0.162 0.236- 61 2.76 56 2.76 57 2.77 52 2.78 49 2.79 39 2.79 37 2.80 33 2.81 51 2.82 51 0.161 0.416 0.238- 67 2.71 68 2.75 58 2.76 55 2.77 57 2.79 35 2.80 49 2.81 53 2.81 50 2.82 34 2.85 33 2.86 52 0.665 0.163 0.236- 54 2.76 56 2.77 59 2.77 50 2.78 49 2.78 60 2.78 48 2.81 37 2.81 42 2.83 53 0.163 0.668 0.234- 63 2.74 54 2.75 34 2.77 47 2.78 62 2.78 43 2.79 55 2.80 49 2.80 51 2.81 54 0.914 0.915 0.236- 53 2.75 52 2.76 59 2.76 55 2.77 56 2.77 63 2.78 48 2.80 40 2.81 47 2.82 55 0.912 0.667 0.235- 56 2.74 64 2.76 54 2.77 51 2.77 36 2.79 40 2.79 58 2.79 53 2.80 34 2.80 56 0.664 0.914 0.236- 55 2.74 50 2.76 52 2.77 61 2.77 64 2.77 54 2.77 38 2.80 37 2.81 40 2.81 57 0.165 0.163 0.237- 63 2.75 61 2.77 59 2.77 50 2.77 51 2.79 35 2.79 58 2.79 46 2.81 39 2.81 58 0.913 0.414 0.237- 60 2.74 51 2.76 64 2.76 59 2.77 35 2.79 57 2.79 55 2.79 44 2.80 36 2.81 59 0.915 0.164 0.236- 54 2.76 58 2.77 60 2.77 57 2.77 63 2.77 52 2.77 48 2.80 46 2.81 44 2.81 60 0.666 0.414 0.236- 58 2.74 59 2.77 64 2.77 62 2.78 49 2.78 52 2.78 41 2.80 44 2.80 42 2.82 61 0.415 0.914 0.236- 62 2.75 50 2.76 57 2.77 64 2.77 63 2.77 56 2.77 39 2.80 38 2.81 45 2.81 62 0.415 0.665 0.236- 66 2.70 61 2.75 64 2.75 63 2.77 53 2.78 60 2.78 49 2.79 41 2.80 45 2.80 43 2.82 63 0.165 0.915 0.236- 53 2.74 57 2.75 59 2.77 61 2.77 62 2.77 54 2.78 45 2.80 46 2.80 47 2.82 64 0.664 0.664 0.236- 62 2.75 55 2.76 58 2.76 61 2.77 60 2.77 56 2.77 36 2.80 41 2.81 38 2.81 65 0.516 0.367 0.318- 69 0.98 66 1.57 49 2.64 66 0.424 0.530 0.314- 69 1.00 65 1.57 67 2.42 49 2.70 62 2.70 67 0.251 0.458 0.320- 70 0.99 68 1.55 66 2.42 51 2.71 68 0.093 0.567 0.319- 70 0.98 67 1.55 51 2.75 69 0.421 0.443 0.321- 65 0.98 66 1.00 70 0.157 0.467 0.319- 68 0.98 67 0.99 71 0.567 0.446 0.403- 72 0.308 0.575 0.412- 73 0.440 0.444 0.413- IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6662 direct lattice vectors reciprocal lattice vectors 11.086899640 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) 0.663635610 0.664954280 0.999890270 0.413894570 0.914717050 0.999745610 0.413916490 0.665062870 0.999917200 0.163771940 0.915000680 0.999626160 0.913927310 0.414769600 0.000200420 0.913752950 0.165029760 0.999885810 0.663991210 0.414766580 0.999749970 0.163836420 0.165110050 0.000269480 0.913568540 0.915099010 0.999646950 0.913620120 0.664831400 0.999972880 0.663819220 0.914809110 0.999726740 0.163715540 0.665014550 0.999867160 0.664081240 0.164673180 0.999833220 0.413907370 0.414695150 0.999813970 0.413739670 0.164692100 0.000132810 0.163700630 0.414689530 0.000168400 0.747362620 0.747736720 0.078907680 0.747516380 0.497980910 0.078965750 0.497529330 0.747904840 0.079102810 0.997904730 0.497630210 0.079547080 0.497297590 0.997836790 0.078943740 0.247313950 0.248534870 0.079824300 0.247643480 0.998141480 0.078834580 0.998286270 0.248626590 0.079519350 0.497620140 0.497761710 0.078656990 0.247397680 0.748180970 0.078669570 0.247356070 0.497790470 0.078948350 0.997328750 0.747706390 0.078683950 0.747671990 0.248064310 0.078944230 0.747159120 0.998251450 0.078878020 0.496795040 0.248070850 0.078929790 0.997253140 0.998763780 0.078639040 0.329689840 0.331633920 0.157303400 0.081018710 0.581131980 0.157005340 0.081947910 0.332098890 0.158576640 0.830665690 0.580895760 0.156887160 0.580648040 0.081391590 0.156783190 0.581135570 0.831001010 0.156729950 0.330906420 0.080587110 0.157018650 0.830865310 0.831674200 0.156353160 0.581420740 0.580312870 0.156777080 0.581722530 0.330166800 0.156169040 0.331075190 0.582011520 0.156011970 0.832017300 0.330556750 0.156747890 0.330419900 0.831667530 0.156536040 0.080990130 0.081866650 0.156811520 0.079836670 0.832752210 0.155902680 0.831104110 0.081446330 0.156765080 0.414695570 0.413949790 0.233371200 0.414964210 0.162244840 0.236043140 0.160824730 0.415971610 0.238424190 0.665168580 0.163124420 0.236254650 0.163392490 0.667882450 0.234393710 0.914052670 0.914914120 0.235942730 0.911588390 0.666684280 0.235466950 0.664233020 0.914064290 0.236029570 0.164623740 0.162933810 0.236648560 0.912580130 0.414347830 0.236520070 0.914571960 0.163922160 0.236218820 0.665564400 0.413897020 0.235849650 0.414559950 0.913860710 0.236156240 0.415185320 0.665363310 0.235892180 0.164527810 0.914602740 0.235854630 0.664166840 0.664251940 0.236207820 0.516383360 0.366878960 0.317891550 0.423770800 0.529667750 0.314072820 0.250764940 0.457739390 0.320367960 0.092979110 0.567261660 0.318707380 0.420620860 0.443260740 0.321133240 0.157450540 0.466602650 0.318777040 0.566528510 0.446086460 0.403251530 0.307620630 0.574519720 0.412052760 0.439566430 0.444194340 0.413431880 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) 0.66363561 0.66495428 0.99989027 0.41389457 0.91471705 0.99974561 0.41391649 0.66506287 0.99991720 0.16377194 0.91500068 0.99962616 0.91392731 0.41476960 0.00020042 0.91375295 0.16502976 0.99988581 0.66399121 0.41476658 0.99974997 0.16383642 0.16511005 0.00026948 0.91356854 0.91509901 0.99964695 0.91362012 0.66483140 0.99997288 0.66381922 0.91480911 0.99972674 0.16371554 0.66501455 0.99986716 0.66408124 0.16467318 0.99983322 0.41390737 0.41469515 0.99981397 0.41373967 0.16469210 0.00013281 0.16370063 0.41468953 0.00016840 0.74736262 0.74773672 0.07890768 0.74751638 0.49798091 0.07896575 0.49752933 0.74790484 0.07910281 0.99790473 0.49763021 0.07954708 0.49729759 0.99783679 0.07894374 0.24731395 0.24853487 0.07982430 0.24764348 0.99814148 0.07883458 0.99828627 0.24862659 0.07951935 0.49762014 0.49776171 0.07865699 0.24739768 0.74818097 0.07866957 0.24735607 0.49779047 0.07894835 0.99732875 0.74770639 0.07868395 0.74767199 0.24806431 0.07894423 0.74715912 0.99825145 0.07887802 0.49679504 0.24807085 0.07892979 0.99725314 0.99876378 0.07863904 0.32968984 0.33163392 0.15730340 0.08101871 0.58113198 0.15700534 0.08194791 0.33209889 0.15857664 0.83066569 0.58089576 0.15688716 0.58064804 0.08139159 0.15678319 0.58113557 0.83100101 0.15672995 0.33090642 0.08058711 0.15701865 0.83086531 0.83167420 0.15635316 0.58142074 0.58031287 0.15677708 0.58172253 0.33016680 0.15616904 0.33107519 0.58201152 0.15601197 0.83201730 0.33055675 0.15674789 0.33041990 0.83166753 0.15653604 0.08099013 0.08186665 0.15681152 0.07983667 0.83275221 0.15590268 0.83110411 0.08144633 0.15676508 0.41469557 0.41394979 0.23337120 0.41496421 0.16224484 0.23604314 0.16082473 0.41597161 0.23842419 0.66516858 0.16312442 0.23625465 0.16339249 0.66788245 0.23439371 0.91405267 0.91491412 0.23594273 0.91158839 0.66668428 0.23546695 0.66423302 0.91406429 0.23602957 0.16462374 0.16293381 0.23664856 0.91258013 0.41434783 0.23652007 0.91457196 0.16392216 0.23621882 0.66556440 0.41389702 0.23584965 0.41455995 0.91386071 0.23615624 0.41518532 0.66536331 0.23589218 0.16452781 0.91460274 0.23585463 0.66416684 0.66425194 0.23620782 0.51638336 0.36687896 0.31789155 0.42377080 0.52966775 0.31407282 0.25076494 0.45773939 0.32036796 0.09297911 0.56726166 0.31870738 0.42062086 0.44326074 0.32113324 0.15745054 0.46660265 0.31877704 0.56652851 0.44608646 0.40325153 0.30762063 0.57451972 0.41205276 0.43956643 0.44419434 0.41343188 position of ions in cartesian coordinates (Angst): 11.04380201 6.38458299 29.04922281 9.65949552 8.78268942 29.04502009 8.27579315 6.38562562 29.05000519 6.88798331 8.78541270 29.04154978 12.43187478 3.98242558 0.00582268 11.04552143 1.58453931 29.04909324 9.66084158 3.98239658 29.04514676 2.73171720 1.58531022 0.00782904 15.20144805 8.78635682 29.04215378 13.81467400 6.38340315 29.05162283 12.43089536 8.78357333 29.04447187 5.50157247 6.38516167 29.04855141 8.27545955 1.58111560 29.04756537 6.88779118 3.98171074 29.04700611 5.50005257 1.58129726 0.00385845 4.11374301 3.98165678 0.00489243 12.43097526 7.17942163 2.29245833 11.04817121 4.78138203 2.29414540 9.66203061 7.18103584 2.29812733 13.82225763 4.77801477 2.31103444 11.04494653 9.58076666 2.29350596 4.11968549 2.38631670 2.31908835 8.27874550 9.58369215 2.29033460 12.44614868 2.38719735 2.31022882 8.27638155 4.77927738 2.28517518 6.89037682 7.18368712 2.28554066 5.50188836 4.77955352 2.29363989 15.20215652 7.17913042 2.28595843 9.66449634 2.38179860 2.29352019 13.81743488 9.58474803 2.29159663 6.88308503 2.38186140 2.29310068 16.59304226 9.58966719 2.28465369 5.49363412 3.18419529 4.57004299 4.11972221 5.57976009 4.56138362 2.74952175 3.18865971 4.60703368 12.42967357 5.57749202 4.55795021 6.88877673 0.78148435 4.55492963 11.04960404 7.97888678 4.55338288 4.11545686 0.77376010 4.56177031 13.82206440 7.98535044 4.54243622 9.66308860 5.57189538 4.55475212 8.27976236 3.17010868 4.53708709 6.89694899 5.58820503 4.53252383 11.05691702 3.17385280 4.55390408 8.27363939 7.98528639 4.54774933 1.35175310 0.78604565 4.55575269 5.50146114 7.99570099 4.52934869 9.66586149 0.78200993 4.55440349 6.89239800 3.97455414 6.77999595 5.50006266 1.55779980 6.85762225 4.08896534 3.99396672 6.92679750 8.27892931 1.56624512 6.86376713 5.51388891 6.41269792 6.80970234 15.20579062 8.78458159 6.85470510 13.80241976 6.40119365 6.84088254 12.43135424 8.77642192 6.85722801 2.72838226 1.56441497 6.87521116 12.41460067 3.97837594 6.87147822 11.04846178 1.57390465 6.86272618 9.67346302 3.97404747 6.85200090 9.66212544 8.77446724 6.86090808 8.29152602 6.38851031 6.85323650 6.89415760 8.78159187 6.85214558 11.04579832 6.37783945 6.86240660 7.75886555 3.52260184 9.23551588 7.63449086 5.08562439 9.12457257 5.31766101 4.39500160 9.30746156 4.17543654 5.44658370 9.25921771 7.12057488 4.25598431 9.32969479 4.33222666 4.48010251 9.26124150 8.75390259 4.28311556 11.71542908 6.59538022 5.51627223 11.97112603 7.33579788 4.26494830 12.01119279 -------------------------------------------------------------------------------------------------------- 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 4689 (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) : 0.4215595E+04 (-0.2537998E+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] -14404.936253 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010424 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64180169 Ewald energy TEWEN = 350198.40312294 -Hartree energ DENC = -400686.56204806 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.14484903 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00202389 eigenvalues EBANDS = 2463.16638251 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4215.59464123 eV energy without entropy = 4215.59666512 energy(sigma->0) = 4215.59531586 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11040 total energy-change (2. order) :-0.4321986E+04 (-0.3927636E+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] -14404.936253 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010424 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64180169 Ewald energy TEWEN = 350198.40312294 -Hartree energ DENC = -400686.56204806 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.14484903 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00102807 eigenvalues EBANDS = -1858.82075719 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -106.39150265 eV energy without entropy = -106.39047458 energy(sigma->0) = -106.39115996 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10208 total energy-change (2. order) :-0.3210688E+03 (-0.3000286E+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] -14404.936253 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010424 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64180169 Ewald energy TEWEN = 350198.40312294 -Hartree energ DENC = -400686.56204806 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.14484903 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00982950 eigenvalues EBANDS = -2179.90041930 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -427.46030718 eV energy without entropy = -427.47013669 energy(sigma->0) = -427.46358369 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10760 total energy-change (2. order) :-0.8450191E+01 (-0.8351731E+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] -14404.936253 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010424 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64180169 Ewald energy TEWEN = 350198.40312294 -Hartree energ DENC = -400686.56204806 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.14484903 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01175136 eigenvalues EBANDS = -2188.35253226 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.91049829 eV energy without entropy = -435.92224965 energy(sigma->0) = -435.91441541 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11200 total energy-change (2. order) :-0.2947933E+00 (-0.2939941E+00) number of electron 674.0000008 magnetization 69.8727758 augmentation part 188.3591099 magnetization 53.6362435 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.000153 electrons x Angstroem Tr[quadrupol] -14404.936253 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010424 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99209E+01 rms(broyden)= 0.99205E+01 rms(prec ) = 0.99964E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64180169 Ewald energy TEWEN = 350198.40312294 -Hartree energ DENC = -400686.56204806 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.14484903 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01190304 eigenvalues EBANDS = -2188.64747728 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -436.20529162 eV energy without entropy = -436.21719466 energy(sigma->0) = -436.20925930 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9710 total energy-change (2. order) : 0.4727055E+02 (-0.1104708E+02) number of electron 674.0000009 magnetization 67.0785647 augmentation part 199.3840797 magnetization 50.5853710 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.800117 electrons x Angstroem Tr[quadrupol] -14392.229467 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018729 eV added-field ion interaction 37.946453 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71769E+01 rms(broyden)= 0.71762E+01 rms(prec ) = 0.76747E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9148 0.9148 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1391.57994937 Ewald energy TEWEN = 350198.40312294 -Hartree energ DENC = -399831.01820881 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.62656357 PAW double counting = 52049.48126459 -50341.22948258 entropy T*S EENTRO = 0.01806584 eigenvalues EBANDS = -2949.74665309 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.93474485 eV energy without entropy = -388.95281069 energy(sigma->0) = -388.94076680 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11265 total energy-change (2. order) :-0.3916004E+03 (-0.4164930E+02) number of electron 674.0000008 magnetization 65.5063681 augmentation part 181.9892793 magnetization 47.7251556 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -6.274999 electrons x Angstroem Tr[quadrupol] -14404.337528 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.151942 eV added-field ion interaction -241.432236 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14616E+02 rms(broyden)= 0.14616E+02 rms(prec ) = 0.19601E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6135 1.0745 0.1525 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1111.06804786 Ewald energy TEWEN = 350198.40312294 -Hartree energ DENC = -400684.04836983 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.98221183 PAW double counting = 56001.70728148 -54326.83017383 entropy T*S EENTRO = -0.00401581 eigenvalues EBANDS = -2166.76386786 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -780.53512991 eV energy without entropy = -780.53111410 energy(sigma->0) = -780.53379131 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10058 total energy-change (2. order) : 0.2838600E+03 (-0.1116458E+02) number of electron 674.0000008 magnetization 62.7283137 augmentation part 196.1147566 magnetization 50.3447264 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 2.434684 electrons x Angstroem Tr[quadrupol] -14407.531261 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.173416 eV added-field ion interaction 93.675120 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90688E+01 rms(broyden)= 0.90685E+01 rms(prec ) = 0.10271E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6315 1.4048 0.3290 0.1607 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1447.15393006 Ewald energy TEWEN = 350198.40312294 -Hartree energ DENC = -400402.58302848 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.10475127 PAW double counting = 57940.25574726 -56289.78119243 entropy T*S EENTRO = -0.02350301 eigenvalues EBANDS = -2476.15557331 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -496.67511239 eV energy without entropy = -496.65160938 energy(sigma->0) = -496.66727805 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10186 total energy-change (2. order) : 0.8262940E+02 (-0.6662417E+01) number of electron 674.0000009 magnetization 60.3269313 augmentation part 200.7997205 magnetization 48.5422694 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.242501 electrons x Angstroem Tr[quadrupol] -14385.512319 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001720 eV added-field ion interaction -10.777348 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55485E+01 rms(broyden)= 0.55483E+01 rms(prec ) = 0.72966E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7077 1.6944 0.6320 0.3824 0.1218 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.87315727 Ewald energy TEWEN = 350198.40312294 -Hartree energ DENC = -399784.65661315 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.43791667 PAW double counting = 60630.36899912 -59008.97044329 entropy T*S EENTRO = -0.00870727 eigenvalues EBANDS = -2882.44378065 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.04571505 eV energy without entropy = -414.03700778 energy(sigma->0) = -414.04281263 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10335 total energy-change (2. order) : 0.1712642E+02 (-0.4103346E+01) number of electron 674.0000009 magnetization 58.5865959 augmentation part 199.9334025 magnetization 43.8564838 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -2.402125 electrons x Angstroem Tr[quadrupol] -14411.076589 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.168809 eV added-field ion interaction -92.422397 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43078E+01 rms(broyden)= 0.43072E+01 rms(prec ) = 0.61897E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6935 1.8411 0.6224 0.5091 0.3691 0.1256 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1261.06101985 Ewald energy TEWEN = 350198.40312294 -Hartree energ DENC = -400432.94665658 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.16893727 PAW double counting = 61114.33284246 -59485.92634256 entropy T*S EENTRO = -0.02563863 eigenvalues EBANDS = -2142.93720871 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.91929066 eV energy without entropy = -396.89365203 energy(sigma->0) = -396.91074445 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10330 total energy-change (2. order) : 0.4132885E+01 (-0.2488486E+01) number of electron 674.0000009 magnetization 56.8891163 augmentation part 199.2993332 magnetization 40.9619556 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.672654 electrons x Angstroem Tr[quadrupol] -14424.183153 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013237 eV added-field ion interaction -27.887479 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46950E+01 rms(broyden)= 0.46947E+01 rms(prec ) = 0.59606E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6751 2.1358 0.7245 0.4298 0.4298 0.1276 0.2031 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.75150941 Ewald energy TEWEN = 350198.40312294 -Hartree energ DENC = -400662.48776249 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.68739208 PAW double counting = 61584.78020430 -59957.96786484 entropy T*S EENTRO = -0.00866649 eigenvalues EBANDS = -1974.89497386 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -392.78640565 eV energy without entropy = -392.77773916 energy(sigma->0) = -392.78351682 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9962 total energy-change (2. order) : 0.1631087E+02 (-0.7757730E+00) number of electron 674.0000009 magnetization 55.8940560 augmentation part 200.3950644 magnetization 39.7516066 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.005043 electrons x Angstroem Tr[quadrupol] -14416.200961 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction -0.224135 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29986E+01 rms(broyden)= 0.29977E+01 rms(prec ) = 0.38182E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6377 2.0731 0.6131 0.6131 0.3889 0.3889 0.1266 0.2601 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.42808992 Ewald energy TEWEN = 350198.40312294 -Hartree energ DENC = -400470.88285262 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.99470866 PAW double counting = 62305.00890804 -60687.23742706 entropy T*S EENTRO = 0.01062568 eigenvalues EBANDS = -2168.15134227 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.47553339 eV energy without entropy = -376.48615908 energy(sigma->0) = -376.47907529 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10164 total energy-change (2. order) : 0.6132770E+00 (-0.3328704E+00) number of electron 674.0000009 magnetization 55.2633957 augmentation part 200.8220833 magnetization 39.2384686 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.213973 electrons x Angstroem Tr[quadrupol] -14411.016446 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001339 eV added-field ion interaction 6.955849 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24522E+01 rms(broyden)= 0.24521E+01 rms(prec ) = 0.31784E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6000 2.0897 0.5831 0.4836 0.4836 0.4056 0.4056 0.1269 0.2223 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.60673498 Ewald energy TEWEN = 350198.40312294 -Hartree energ DENC = -400352.27882983 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.38608826 PAW double counting = 62134.96568351 -60516.27821017 entropy T*S EENTRO = 0.00014337 eigenvalues EBANDS = -2292.61762274 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.86225636 eV energy without entropy = -375.86239973 energy(sigma->0) = -375.86230415 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10130 total energy-change (2. order) : 0.1439780E+01 (-0.1362912E+00) number of electron 674.0000009 magnetization 53.8636490 augmentation part 200.9076434 magnetization 38.1497560 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.246424 electrons x Angstroem Tr[quadrupol] -14408.253270 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001777 eV added-field ion interaction 9.481217 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16481E+01 rms(broyden)= 0.16480E+01 rms(prec ) = 0.20015E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6188 2.1321 0.7144 0.7144 0.6093 0.4197 0.4197 0.1268 0.2399 0.1933 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.13166640 Ewald energy TEWEN = 350198.40312294 -Hartree energ DENC = -400291.24182106 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.83103280 PAW double counting = 62147.54678321 -60529.04822426 entropy T*S EENTRO = -0.01370791 eigenvalues EBANDS = -2352.98196224 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.42247680 eV energy without entropy = -374.40876889 energy(sigma->0) = -374.41790749 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10470 total energy-change (2. order) :-0.2581201E+01 (-0.1290323E+00) number of electron 674.0000009 magnetization 52.0762156 augmentation part 201.0398757 magnetization 36.3029890 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.343743 electrons x Angstroem Tr[quadrupol] -14402.340310 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003457 eV added-field ion interaction 10.148813 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12052E+01 rms(broyden)= 0.12051E+01 rms(prec ) = 0.13032E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6249 2.1087 0.8783 0.8783 0.5468 0.5468 0.3637 0.3637 0.1268 0.2379 0.1984 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.79758153 Ewald energy TEWEN = 350198.40312294 -Hartree energ DENC = -400182.37997801 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.84714135 PAW double counting = 62226.86122321 -60609.23453223 entropy T*S EENTRO = -0.00722862 eigenvalues EBANDS = -2461.24164147 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.00367798 eV energy without entropy = -376.99644936 energy(sigma->0) = -377.00126844 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10451 total energy-change (2. order) :-0.5098348E+01 (-0.1113537E+00) number of electron 674.0000009 magnetization 49.2511386 augmentation part 201.0273759 magnetization 33.8387820 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.448976 electrons x Angstroem Tr[quadrupol] -14400.543659 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005897 eV added-field ion interaction 26.651489 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13270E+01 rms(broyden)= 0.13270E+01 rms(prec ) = 0.15889E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6509 1.9589 1.1187 1.1187 0.6561 0.6561 0.3678 0.3678 0.3549 0.1268 0.2486 0.1856 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1380.29781670 Ewald energy TEWEN = 350198.40312294 -Hartree energ DENC = -400142.28549933 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.89866137 PAW double counting = 62177.82905420 -60558.89813607 entropy T*S EENTRO = -0.01185320 eigenvalues EBANDS = -2521.28582569 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.10202577 eV energy without entropy = -382.09017257 energy(sigma->0) = -382.09807470 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11260 total energy-change (2. order) :-0.5291190E+01 (-0.1950275E+00) number of electron 674.0000009 magnetization 46.8579090 augmentation part 200.6469728 magnetization 32.0408240 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.576347 electrons x Angstroem Tr[quadrupol] -14400.915366 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009718 eV added-field ion interaction 39.371147 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10024E+01 rms(broyden)= 0.10023E+01 rms(prec ) = 0.11123E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6702 1.8019 1.8019 0.9746 0.6823 0.6823 0.5774 0.3660 0.3660 0.1268 0.2538 0.2260 0.1830 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1393.01365490 Ewald energy TEWEN = 350198.40312294 -Hartree energ DENC = -400157.97474444 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.78232401 PAW double counting = 62051.70951352 -60429.67372103 entropy T*S EENTRO = -0.00335740 eigenvalues EBANDS = -2523.60064177 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.39321596 eV energy without entropy = -387.38985856 energy(sigma->0) = -387.39209682 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10638 total energy-change (2. order) :-0.3627826E+01 (-0.9372082E-01) number of electron 674.0000009 magnetization 44.7231775 augmentation part 200.4943573 magnetization 30.3038985 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.696808 electrons x Angstroem Tr[quadrupol] -14400.956126 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014205 eV added-field ion interaction 51.758063 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68630E+00 rms(broyden)= 0.68627E+00 rms(prec ) = 0.72554E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6728 1.9623 1.9623 0.6664 0.6664 0.8611 0.7036 0.3804 0.3804 0.3737 0.1268 0.2404 0.2404 0.1826 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1405.39608332 Ewald energy TEWEN = 350198.40312294 -Hartree energ DENC = -400157.38241551 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.26696327 PAW double counting = 62035.16239871 -60412.21022958 entropy T*S EENTRO = -0.00978210 eigenvalues EBANDS = -2538.59781581 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.02104146 eV energy without entropy = -391.01125936 energy(sigma->0) = -391.01778076 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10479 total energy-change (2. order) :-0.3110002E+01 (-0.4956452E-01) number of electron 674.0000009 magnetization 41.5736819 augmentation part 200.4882641 magnetization 27.7887712 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.766799 electrons x Angstroem Tr[quadrupol] -14400.023223 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017202 eV added-field ion interaction 54.669050 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65565E+00 rms(broyden)= 0.65564E+00 rms(prec ) = 0.72821E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7080 2.1289 2.1289 0.8629 0.8629 0.6988 0.6988 0.6654 0.3833 0.3833 0.1268 0.3160 0.2464 0.2269 0.1828 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1408.30407411 Ewald energy TEWEN = 350198.40312294 -Hartree energ DENC = -400139.63188349 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.01059072 PAW double counting = 62064.87597084 -60442.23325833 entropy T*S EENTRO = -0.01367617 eigenvalues EBANDS = -2559.79661769 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.13104376 eV energy without entropy = -394.11736759 energy(sigma->0) = -394.12648503 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11500 total energy-change (2. order) :-0.3633303E+01 (-0.1002049E+00) number of electron 674.0000009 magnetization 38.1673451 augmentation part 200.4944430 magnetization 25.4642579 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.788789 electrons x Angstroem Tr[quadrupol] -14399.428925 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018202 eV added-field ion interaction 56.236801 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71890E+00 rms(broyden)= 0.71889E+00 rms(prec ) = 0.84188E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7299 2.2919 2.2919 1.0590 1.0590 0.6869 0.6869 0.6332 0.3750 0.3750 0.4140 0.1268 0.2974 0.2427 0.2258 0.1826 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1409.87082407 Ewald energy TEWEN = 350198.40312294 -Hartree energ DENC = -400125.53962127 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.52008481 PAW double counting = 62061.44572151 -60439.02606189 entropy T*S EENTRO = -0.01740686 eigenvalues EBANDS = -2576.37164364 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.76434700 eV energy without entropy = -397.74694014 energy(sigma->0) = -397.75854472 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11959 total energy-change (2. order) :-0.3041635E+01 (-0.1117589E+00) number of electron 674.0000009 magnetization 35.0159538 augmentation part 200.4271424 magnetization 23.6555108 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.793964 electrons x Angstroem Tr[quadrupol] -14399.353099 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018442 eV added-field ion interaction 49.499086 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69064E+00 rms(broyden)= 0.69063E+00 rms(prec ) = 0.79700E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7537 2.4919 2.4919 1.2249 1.2249 0.6681 0.6681 0.6070 0.6070 0.3758 0.3758 0.1268 0.3232 0.1827 0.2375 0.2375 0.2165 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1403.13286947 Ewald energy TEWEN = 350198.40312294 -Hartree energ DENC = -400130.35485436 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.42341146 PAW double counting = 62024.25208421 -60401.70224940 entropy T*S EENTRO = -0.01731060 eigenvalues EBANDS = -2565.89368877 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.80598174 eV energy without entropy = -400.78867114 energy(sigma->0) = -400.80021154 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11763 total energy-change (2. order) :-0.2706393E+01 (-0.8540760E-01) number of electron 674.0000009 magnetization 29.3852994 augmentation part 200.3314607 magnetization 19.1815244 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.728973 electrons x Angstroem Tr[quadrupol] -14400.005114 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015546 eV added-field ion interaction 43.272302 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59241E+00 rms(broyden)= 0.59240E+00 rms(prec ) = 0.68062E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8276 3.7325 2.4139 1.3779 1.3779 0.6719 0.6719 0.6843 0.6843 0.3780 0.3780 0.4211 0.1268 0.2969 0.2455 0.2267 0.1827 0.1989 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1396.90898137 Ewald energy TEWEN = 350198.40312294 -Hartree energ DENC = -400146.02834026 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.37723496 PAW double counting = 61957.04013864 -60334.09179949 entropy T*S EENTRO = -0.01580833 eigenvalues EBANDS = -2545.05653777 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.51237463 eV energy without entropy = -403.49656630 energy(sigma->0) = -403.50710519 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12905 total energy-change (2. order) :-0.4145069E+01 (-0.1923367E+00) number of electron 674.0000009 magnetization 26.1541756 augmentation part 200.1180193 magnetization 18.1993349 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.521030 electrons x Angstroem Tr[quadrupol] -14401.536551 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007942 eV added-field ion interaction 24.710423 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61720E+00 rms(broyden)= 0.61718E+00 rms(prec ) = 0.72645E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8551 4.4529 2.5021 1.4285 1.4285 0.6785 0.6785 0.6855 0.6855 0.5394 0.3784 0.3784 0.1268 0.2957 0.2908 0.2391 0.2290 0.1826 0.1919 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1378.35470659 Ewald energy TEWEN = 350198.40312294 -Hartree energ DENC = -400184.15208775 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.24757077 PAW double counting = 61829.91800446 -60206.26479892 entropy T*S EENTRO = -0.02189665 eigenvalues EBANDS = -2490.09269802 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.65744326 eV energy without entropy = -407.63554661 energy(sigma->0) = -407.65014438 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11775 total energy-change (2. order) :-0.1989396E+01 (-0.6226907E-01) number of electron 674.0000009 magnetization 25.1600801 augmentation part 200.0062357 magnetization 18.7515874 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.329112 electrons x Angstroem Tr[quadrupol] -14403.016426 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003169 eV added-field ion interaction 13.644618 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64525E+00 rms(broyden)= 0.64524E+00 rms(prec ) = 0.77625E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8109 4.4377 2.4883 1.4245 1.4245 0.6779 0.6779 0.6881 0.6881 0.5379 0.3783 0.3783 0.1268 0.3015 0.2868 0.2400 0.2286 0.1826 0.1922 0.0462 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.29367500 Ewald energy TEWEN = 350198.40312294 -Hartree energ DENC = -400213.97997753 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.70774099 PAW double counting = 61746.66004980 -60122.61710183 entropy T*S EENTRO = -0.02201973 eigenvalues EBANDS = -2450.04296218 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.64683923 eV energy without entropy = -409.62481950 energy(sigma->0) = -409.63949932 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10568 total energy-change (2. order) :-0.3096811E+00 (-0.7646758E-02) number of electron 674.0000009 magnetization 24.3832512 augmentation part 199.9819697 magnetization 18.4279456 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.295316 electrons x Angstroem Tr[quadrupol] -14404.321573 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002551 eV added-field ion interaction 23.697958 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60148E+00 rms(broyden)= 0.60148E+00 rms(prec ) = 0.71424E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7902 4.4237 2.4781 1.4203 1.4203 0.6782 0.6782 0.6929 0.6929 0.5505 0.3077 0.3783 0.3783 0.1268 0.3013 0.2946 0.2399 0.2288 0.1826 0.1923 0.1392 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1377.34763192 Ewald energy TEWEN = 350198.40312294 -Hartree energ DENC = -400225.66476204 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.45077901 PAW double counting = 61719.80631875 -60095.66415542 entropy T*S EENTRO = -0.02289872 eigenvalues EBANDS = -2448.56319012 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.95652038 eV energy without entropy = -409.93362166 energy(sigma->0) = -409.94888747 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10727 total energy-change (2. order) :-0.4238771E+00 (-0.4018454E-02) number of electron 674.0000009 magnetization 23.7863307 augmentation part 199.9691941 magnetization 18.2243995 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 0.276423 electrons x Angstroem Tr[quadrupol] -14405.094112 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002235 eV added-field ion interaction 27.955083 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59209E+00 rms(broyden)= 0.59209E+00 rms(prec ) = 0.69412E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7870 4.4072 2.4674 1.4141 1.4141 0.7590 0.6795 0.6795 0.6950 0.6950 0.5667 0.3784 0.3784 0.1268 0.2958 0.2958 0.2390 0.2289 0.1826 0.1919 0.2156 0.2156 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1381.60507301 Ewald energy TEWEN = 350198.40312294 -Hartree energ DENC = -400233.56956597 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.05831613 PAW double counting = 61703.95023687 -60079.79318865 entropy T*S EENTRO = -0.02218543 eigenvalues EBANDS = -2444.96283972 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.38039751 eV energy without entropy = -410.35821208 energy(sigma->0) = -410.37300237 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10607 total energy-change (2. order) :-0.2985225E+00 (-0.1774863E-02) number of electron 674.0000009 magnetization 26.1068819 augmentation part 199.9627448 magnetization 20.8498663 DIPCOR: dipole corrections for dipol direction 3 min pos 280, dipolmoment 0.000000 0.000000 0.259480 electrons x Angstroem Tr[quadrupol] -14405.368345 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001970 eV added-field ion interaction 28.564160 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59394E+00 rms(broyden)= 0.59394E+00 rms(prec ) = 0.69488E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8816 4.4987 2.7460 2.3999 1.3871 1.3871 0.6866 0.6866 0.7518 0.7518 0.6267 0.6267 0.3776 0.3776 0.3908 0.1268 0.3024 0.2565 0.2423 0.2276 0.1827 0.1927 0.1682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1382.21441586 Ewald energy TEWEN = 350198.40312294 -Hartree energ DENC = -400238.44428290 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.78250574 PAW double counting = 61693.56196375 -60069.41096449 entropy T*S EENTRO = -0.02115014 eigenvalues EBANDS = -2440.71516405 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.67891997 eV energy without entropy = -410.65776983 energy(sigma->0) = -410.67186993 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12495 total energy-change (2. order) : 0.6279155E+00 (-0.9343035E-02) number of electron 674.0000009 magnetization 30.1577498 augmentation part 199.9797509 magnetization 23.5792844 DIPCOR: dipole corrections for dipol direction 3 min pos 282, dipolmoment 0.000000 0.000000 0.399789 electrons x Angstroem Tr[quadrupol] -14405.072383 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004676 eV added-field ion interaction 46.395338 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49769E+00 rms(broyden)= 0.49769E+00 rms(prec ) = 0.54377E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9863 5.0344 4.8241 2.3590 1.3655 1.3655 0.8483 0.8483 0.6821 0.6821 0.7184 0.7184 0.3777 0.3777 0.4505 0.1268 0.3383 0.3040 0.2459 0.2459 0.2271 0.1827 0.1927 0.1687 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1400.04288774 Ewald energy TEWEN = 350198.40312294 -Hartree energ DENC = -400225.82676619 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.34883536 PAW double counting = 61728.63445061 -60104.53672210 entropy T*S EENTRO = -0.02614578 eigenvalues EBANDS = -2471.04130033 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.05100445 eV energy without entropy = -410.02485867 energy(sigma->0) = -410.04228919 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14490 total energy-change (2. order) : 0.1238368E+00 (-0.2155284E-01) number of electron 674.0000009 magnetization 33.9224134 augmentation part 200.0210180 magnetization 25.1516087 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.493657 electrons x Angstroem Tr[quadrupol] -14402.813254 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007129 eV added-field ion interaction 36.668192 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49589E+00 rms(broyden)= 0.49588E+00 rms(prec ) = 0.54400E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0947 7.6098 5.1664 2.4214 1.3691 1.3691 0.9341 0.9341 0.6796 0.6796 0.7380 0.7380 0.5437 0.3777 0.3777 0.1268 0.3289 0.3289 0.2883 0.2484 0.2412 0.2275 0.1827 0.1926 0.1680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1390.31328783 Ewald energy TEWEN = 350198.40312294 -Hartree energ DENC = -400203.38296770 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.73839100 PAW double counting = 61771.07272436 -60147.12925951 entropy T*S EENTRO = -0.01043150 eigenvalues EBANDS = -2483.88266841 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.92716768 eV energy without entropy = -409.91673618 energy(sigma->0) = -409.92369052 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13810 total energy-change (2. order) : 0.4729766E+00 (-0.1235665E-01) number of electron 674.0000009 magnetization 30.4317048 augmentation part 200.0167123 magnetization 20.4979713 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.572443 electrons x Angstroem Tr[quadrupol] -14400.878320 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009587 eV added-field ion interaction 30.564668 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60272E+00 rms(broyden)= 0.60272E+00 rms(prec ) = 0.64560E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9735 5.7227 4.7227 2.3455 1.3882 1.3882 0.8776 0.8776 0.6808 0.6808 0.7589 0.7589 0.5016 0.5510 0.3777 0.3777 0.3515 0.1268 0.3095 0.2820 0.2471 0.2413 0.2275 0.1827 0.1926 0.1681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1384.20730661 Ewald energy TEWEN = 350198.40312294 -Hartree energ DENC = -400183.71742780 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.57247589 PAW double counting = 61793.79261351 -60169.82741584 entropy T*S EENTRO = -0.00935827 eigenvalues EBANDS = -2497.82614148 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.45419112 eV energy without entropy = -409.44483286 energy(sigma->0) = -409.45107170 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12219 total energy-change (2. order) :-0.9345452E+00 (-0.8491570E-02) number of electron 674.0000009 magnetization 19.1564301 augmentation part 200.0120281 magnetization 10.1771740 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.484656 electrons x Angstroem Tr[quadrupol] -14403.024753 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006872 eV added-field ion interaction 41.783758 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55713E+00 rms(broyden)= 0.55713E+00 rms(prec ) = 0.61113E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0414 8.9480 2.1428 2.1428 2.2600 1.4889 1.4889 0.8860 0.8860 0.6803 0.6803 0.7285 0.7285 0.6555 0.3776 0.3776 0.1268 0.3578 0.3517 0.2999 0.2483 0.2435 0.2273 0.1827 0.1924 0.2053 0.1681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1395.42911136 Ewald energy TEWEN = 350198.40312294 -Hartree energ DENC = -400205.41671625 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.48893746 PAW double counting = 61762.53593433 -60138.56923688 entropy T*S EENTRO = -0.00880303 eigenvalues EBANDS = -2487.20171957 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.38873633 eV energy without entropy = -410.37993330 energy(sigma->0) = -410.38580198 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16484 total energy-change (2. order) :-0.2296879E+01 (-0.1368774E+00) number of electron 674.0000009 magnetization 11.0686492 augmentation part 199.9213714 magnetization 7.0915413 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.095123 electrons x Angstroem Tr[quadrupol] -14407.724133 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000265 eV added-field ion interaction -4.511336 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69397E+00 rms(broyden)= 0.69393E+00 rms(prec ) = 0.78774E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1443 11.4243 2.5536 2.5536 2.2694 1.5320 1.5320 0.9862 0.9862 0.6795 0.6795 0.6577 0.6577 0.5948 0.5038 0.3778 0.3778 0.3663 0.1268 0.3006 0.2843 0.2466 0.2434 0.2273 0.1827 0.1682 0.1927 0.1901 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.14062490 Ewald energy TEWEN = 350198.40312294 -Hartree energ DENC = -400291.51212916 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.30506158 PAW double counting = 61633.39384401 -60009.40837119 entropy T*S EENTRO = -0.01526589 eigenvalues EBANDS = -2354.94313588 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.68561537 eV energy without entropy = -412.67034948 energy(sigma->0) = -412.68052674 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15891 total energy-change (2. order) :-0.1476783E+01 (-0.5459871E-01) number of electron 674.0000009 magnetization 4.0735113 augmentation part 199.8109949 magnetization 2.4134588 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.468804 electrons x Angstroem Tr[quadrupol] -14413.297953 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006430 eV added-field ion interaction -16.638607 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46716E+00 rms(broyden)= 0.46710E+00 rms(prec ) = 0.48180E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1998 13.5074 2.6655 2.6655 2.2378 1.5645 1.5645 0.9719 0.9719 0.6795 0.6795 0.6522 0.6522 0.6038 0.6038 0.3777 0.3777 0.3674 0.1268 0.3067 0.3067 0.2640 0.2458 0.2434 0.2273 0.1928 0.1827 0.1682 0.1859 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.00718877 Ewald energy TEWEN = 350198.40312294 -Hartree energ DENC = -400374.21185794 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.92737861 PAW double counting = 61544.18667161 -59920.01476735 entropy T*S EENTRO = 0.01629092 eigenvalues EBANDS = -2260.42705974 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.16239887 eV energy without entropy = -414.17868978 energy(sigma->0) = -414.16782917 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14668 total energy-change (2. order) :-0.1720017E+01 (-0.2417815E-01) number of electron 674.0000009 magnetization 4.1072348 augmentation part 199.0979333 magnetization 3.6159012 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.710268 electrons x Angstroem Tr[quadrupol] -14417.562261 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014759 eV added-field ion interaction -20.970217 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89077E+00 rms(broyden)= 0.88864E+00 rms(prec ) = 0.10466E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1628 13.6017 2.6597 2.6597 2.2282 1.5703 1.5703 0.9755 0.9755 0.6796 0.6796 0.6528 0.6528 0.6035 0.6035 0.3777 0.3777 0.3671 0.1268 0.3094 0.3094 0.2653 0.2445 0.2445 0.2273 0.1928 0.1827 0.1682 0.1859 0.0283 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.66724974 Ewald energy TEWEN = 350198.40312294 -Hartree energ DENC = -400428.32741227 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.66360633 PAW double counting = 61502.11197110 -59878.06386175 entropy T*S EENTRO = 0.03071073 eigenvalues EBANDS = -2202.31843572 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.88241559 eV energy without entropy = -415.91312631 energy(sigma->0) = -415.89265250 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10738 total energy-change (2. order) : 0.7885681E+00 (-0.1117272E-02) number of electron 674.0000009 magnetization 4.1635046 augmentation part 199.1052087 magnetization 3.6642631 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.671126 electrons x Angstroem Tr[quadrupol] -14416.575278 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013177 eV added-field ion interaction -41.840829 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89310E+00 rms(broyden)= 0.89303E+00 rms(prec ) = 0.10544E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1266 13.6000 2.6555 2.6555 2.2249 1.5753 1.5753 0.9768 0.9768 0.6796 0.6796 0.6552 0.6552 0.5970 0.5970 0.3777 0.3777 0.3662 0.0613 0.0613 0.1268 0.3072 0.3072 0.2631 0.2444 0.2444 0.2272 0.1928 0.1827 0.1855 0.1682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1311.79821985 Ewald energy TEWEN = 350198.40312294 -Hartree energ DENC = -400427.23328012 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.39398736 PAW double counting = 61501.56197519 -59877.50688419 entropy T*S EENTRO = 0.02996655 eigenvalues EBANDS = -2182.49158838 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.09384750 eV energy without entropy = -415.12381405 energy(sigma->0) = -415.10383635 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10885 total energy-change (2. order) : 0.2551262E+00 (-0.1829684E-03) number of electron 674.0000009 magnetization 4.1371572 augmentation part 199.1173008 magnetization 3.6087408 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.645811 electrons x Angstroem Tr[quadrupol] -14415.927537 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012202 eV added-field ion interaction -49.896921 eV (added to PSCEN) Broyden mixing: rms(total) = 0.88309E+00 rms(broyden)= 0.88309E+00 rms(prec ) = 0.10429E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1073 13.7202 2.6546 2.6546 2.2309 1.5785 1.5785 0.9676 0.9676 0.6795 0.6795 0.6542 0.6542 0.6120 0.6120 0.3777 0.3777 0.1869 0.1869 0.3714 0.3132 0.3132 0.1268 0.2694 0.2479 0.2417 0.2274 0.1827 0.1929 0.1875 0.1682 0.1116 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1303.74310261 Ewald energy TEWEN = 350198.40312294 -Hartree energ DENC = -400425.61871374 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.59771767 PAW double counting = 61501.85793593 -59877.81203060 entropy T*S EENTRO = 0.02867282 eigenvalues EBANDS = -2175.98916224 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.83872132 eV energy without entropy = -414.86739413 energy(sigma->0) = -414.84827892 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11139 total energy-change (2. order) : 0.3065052E-01 (-0.8108964E-03) number of electron 674.0000009 magnetization 4.1563534 augmentation part 199.1752883 magnetization 3.4278071 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.645602 electrons x Angstroem Tr[quadrupol] -14415.565536 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012194 eV added-field ion interaction -55.659442 eV (added to PSCEN) Broyden mixing: rms(total) = 0.81012E+00 rms(broyden)= 0.81008E+00 rms(prec ) = 0.95233E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0783 13.7419 2.6563 2.6563 2.2320 1.5777 1.5777 0.9638 0.9638 0.6795 0.6795 0.6534 0.6534 0.6126 0.6126 0.3777 0.3777 0.2157 0.2157 0.3702 0.3115 0.3115 0.1268 0.2681 0.2471 0.2424 0.2273 0.1827 0.1928 0.1864 0.1682 0.1114 0.1114 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1297.98058940 Ewald energy TEWEN = 350198.40312294 -Hartree energ DENC = -400423.78494265 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.58140444 PAW double counting = 61506.31900683 -59882.29166865 entropy T*S EENTRO = 0.02189507 eigenvalues EBANDS = -2171.98811150 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.80807080 eV energy without entropy = -414.82996587 energy(sigma->0) = -414.81536916 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10374 total energy-change (2. order) :-0.1527932E+00 (-0.1191020E-03) number of electron 674.0000009 magnetization 4.2638558 augmentation part 199.2500995 magnetization 3.3404464 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.634025 electrons x Angstroem Tr[quadrupol] -14415.443051 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011760 eV added-field ion interaction -56.553081 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76473E+00 rms(broyden)= 0.76466E+00 rms(prec ) = 0.89757E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0508 13.7164 2.6565 2.6565 2.2342 1.5765 1.5765 0.9669 0.9669 0.6795 0.6795 0.6528 0.6528 0.6138 0.6138 0.3777 0.3777 0.2347 0.2347 0.0975 0.3711 0.3119 0.3119 0.1268 0.2683 0.2473 0.2421 0.2273 0.1928 0.1827 0.1860 0.1682 0.1369 0.1369 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1297.08738383 Ewald energy TEWEN = 350198.40312294 -Hartree energ DENC = -400423.05890742 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.42436754 PAW double counting = 61506.75748506 -59882.72680907 entropy T*S EENTRO = 0.01698760 eigenvalues EBANDS = -2171.81512776 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.96086396 eV energy without entropy = -414.97785157 energy(sigma->0) = -414.96652650 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10560 total energy-change (2. order) :-0.3151713E-01 (-0.7914130E-04) number of electron 674.0000009 magnetization 4.3064350 augmentation part 199.2972761 magnetization 3.2449015 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.630046 electrons x Angstroem Tr[quadrupol] -14415.119114 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011613 eV added-field ion interaction -58.077945 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72090E+00 rms(broyden)= 0.72086E+00 rms(prec ) = 0.83922E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0726 14.2762 2.6545 2.6545 2.2052 1.6010 1.6010 0.9225 0.9225 0.6803 0.6803 0.7097 0.7097 0.4431 0.4431 0.5905 0.5905 0.4253 0.4253 0.3777 0.3777 0.3712 0.3166 0.3166 0.1268 0.2690 0.2493 0.2402 0.2276 0.1928 0.1827 0.1857 0.1683 0.1647 0.1647 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1295.56266720 Ewald energy TEWEN = 350198.40312294 -Hartree energ DENC = -400419.85495453 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.34390945 PAW double counting = 61506.71462720 -59882.68595774 entropy T*S EENTRO = 0.01558081 eigenvalues EBANDS = -2173.44200973 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.99238109 eV energy without entropy = -415.00796190 energy(sigma->0) = -414.99757469 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15946 total energy-change (2. order) :-0.5738130E+00 (-0.3590720E-02) number of electron 674.0000009 magnetization 5.1789178 augmentation part 199.1664643 magnetization 4.4340224 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.653040 electrons x Angstroem Tr[quadrupol] -14415.948137 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012476 eV added-field ion interaction -60.197516 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86100E+00 rms(broyden)= 0.86091E+00 rms(prec ) = 0.10279E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0881 14.7232 2.7532 2.7532 2.2143 1.5985 1.5985 0.9786 0.9786 0.6901 0.6901 0.6800 0.6800 0.6614 0.6614 0.4458 0.4458 0.6061 0.6061 0.3777 0.3777 0.3461 0.3461 0.3479 0.3148 0.1268 0.2819 0.2507 0.2388 0.2280 0.1827 0.1930 0.1904 0.1904 0.1680 0.1558 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1293.44223358 Ewald energy TEWEN = 350198.40312294 -Hartree energ DENC = -400436.75706576 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.11352382 PAW double counting = 61520.88863963 -59896.93510395 entropy T*S EENTRO = 0.01859054 eigenvalues EBANDS = -2154.69076816 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.56619406 eV energy without entropy = -415.58478461 energy(sigma->0) = -415.57239091 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17073 total energy-change (2. order) :-0.2589249E+00 (-0.1616522E-01) number of electron 674.0000009 magnetization 5.4485703 augmentation part 199.4254343 magnetization 3.9575350 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.738428 electrons x Angstroem Tr[quadrupol] -14415.784491 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015952 eV added-field ion interaction -68.068669 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61164E+00 rms(broyden)= 0.61096E+00 rms(prec ) = 0.71450E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1082 15.5349 2.8615 2.8615 2.2065 1.5794 1.5794 0.9509 0.9509 1.0547 1.0547 0.6784 0.6784 0.4228 0.4228 0.6123 0.6123 0.6176 0.6176 0.3777 0.3777 0.3635 0.3272 0.3272 0.3187 0.3187 0.1268 0.2786 0.2488 0.2411 0.2276 0.1827 0.1931 0.1885 0.1743 0.1676 0.1599 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1285.56760386 Ewald energy TEWEN = 350198.40312294 -Hartree energ DENC = -400438.30241696 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.93885388 PAW double counting = 61542.42463167 -59918.70349496 entropy T*S EENTRO = 0.01664444 eigenvalues EBANDS = -2145.12069712 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.82511894 eV energy without entropy = -415.84176339 energy(sigma->0) = -415.83066709 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17690 total energy-change (2. order) :-0.7648920E+00 (-0.5309491E-01) number of electron 674.0000009 magnetization 5.2882647 augmentation part 199.4938204 magnetization 3.7421458 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.884819 electrons x Angstroem Tr[quadrupol] -14416.016280 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.022904 eV added-field ion interaction -81.563078 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53555E+00 rms(broyden)= 0.53548E+00 rms(prec ) = 0.62196E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1065 16.0813 2.8515 2.8515 2.1542 1.5602 1.5602 1.0909 1.0909 1.0568 1.0568 0.6781 0.6781 0.4167 0.4167 0.6182 0.6182 0.5703 0.5703 0.4250 0.4250 0.3778 0.3778 0.3843 0.3202 0.3202 0.1268 0.2734 0.2498 0.2395 0.2277 0.1953 0.1953 0.1925 0.1827 0.1827 0.1680 0.1568 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1272.06624350 Ewald energy TEWEN = 350198.40312294 -Hartree energ DENC = -400445.91527687 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.19550036 PAW double counting = 61564.07181732 -59940.80512685 entropy T*S EENTRO = 0.01663070 eigenvalues EBANDS = -2123.57355532 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.59001091 eV energy without entropy = -416.60664161 energy(sigma->0) = -416.59555447 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17173 total energy-change (2. order) : 0.4484698E+00 (-0.1019130E+00) number of electron 674.0000009 magnetization 5.2660227 augmentation part 199.5474545 magnetization 3.7346657 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.935685 electrons x Angstroem Tr[quadrupol] -14415.949142 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.025613 eV added-field ion interaction -86.251940 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54550E+00 rms(broyden)= 0.54549E+00 rms(prec ) = 0.63425E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0826 16.1066 2.8630 2.8630 2.1337 1.5463 1.5463 1.1267 1.1267 1.0468 1.0468 0.6781 0.6781 0.4156 0.4156 0.6260 0.6260 0.5672 0.5672 0.4378 0.4378 0.3778 0.3778 0.3807 0.3179 0.3179 0.1268 0.2707 0.2497 0.2396 0.2276 0.1978 0.1978 0.1927 0.1827 0.1856 0.1681 0.1552 0.1185 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1267.37467198 Ewald energy TEWEN = 350198.40312294 -Hartree energ DENC = -400441.66184091 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.14535590 PAW double counting = 61577.03443117 -59954.07442810 entropy T*S EENTRO = 0.01533228 eigenvalues EBANDS = -2122.32881972 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.14154115 eV energy without entropy = -416.15687343 energy(sigma->0) = -416.14665191 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15310 total energy-change (2. order) : 0.4338156E+00 (-0.2418552E-01) number of electron 674.0000009 magnetization 5.2587064 augmentation part 199.5699148 magnetization 3.7342017 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.924397 electrons x Angstroem Tr[quadrupol] -14415.524920 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.024999 eV added-field ion interaction -85.211411 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54981E+00 rms(broyden)= 0.54981E+00 rms(prec ) = 0.65033E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0575 16.1145 2.8584 2.8584 2.1340 1.5462 1.5462 1.1292 1.1292 1.0473 1.0473 0.6781 0.6781 0.4159 0.4159 0.6251 0.6251 0.5649 0.5649 0.4484 0.4484 0.3778 0.3778 0.3807 0.0526 0.3178 0.3178 0.1268 0.2698 0.2497 0.2395 0.2275 0.2024 0.2024 0.1927 0.1827 0.1857 0.1681 0.1537 0.1429 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1268.41581512 Ewald energy TEWEN = 350198.40312294 -Hartree energ DENC = -400430.02268713 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.22287395 PAW double counting = 61582.36240118 -59959.51534688 entropy T*S EENTRO = 0.01523390 eigenvalues EBANDS = -2134.53977195 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.70772557 eV energy without entropy = -415.72295947 energy(sigma->0) = -415.71280353 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10939 total energy-change (2. order) : 0.6956751E-01 (-0.1253412E-03) number of electron 674.0000009 magnetization 5.2256560 augmentation part 199.5687987 magnetization 3.7025310 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.923383 electrons x Angstroem Tr[quadrupol] -14415.515343 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.024944 eV added-field ion interaction -85.117862 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54863E+00 rms(broyden)= 0.54863E+00 rms(prec ) = 0.64905E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0503 16.2696 2.8584 2.8584 2.1236 1.5466 1.5466 1.1510 1.1510 1.0391 1.0391 0.6778 0.6778 0.6404 0.6404 0.4158 0.4158 0.5425 0.5425 0.5047 0.5047 0.3778 0.3778 0.2401 0.2401 0.3854 0.3188 0.3188 0.1268 0.2607 0.2607 0.2494 0.2409 0.2277 0.1932 0.1827 0.1897 0.1851 0.1681 0.1588 0.1644 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1268.50941925 Ewald energy TEWEN = 350198.40312294 -Hartree energ DENC = -400429.79606323 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.28978705 PAW double counting = 61582.25416484 -59959.40516273 entropy T*S EENTRO = 0.01521509 eigenvalues EBANDS = -2134.85927459 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.63815806 eV energy without entropy = -415.65337315 energy(sigma->0) = -415.64322976 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12404 total energy-change (2. order) : 0.2696016E-01 (-0.2287161E-03) number of electron 674.0000009 magnetization 4.9053049 augmentation part 199.5742755 magnetization 3.3879269 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.914711 electrons x Angstroem Tr[quadrupol] -14415.322028 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.024478 eV added-field ion interaction -84.318495 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55318E+00 rms(broyden)= 0.55318E+00 rms(prec ) = 0.66042E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0711 17.0300 2.8852 2.8852 2.0611 1.5101 1.5101 1.2613 1.2613 0.9850 0.9850 0.5837 0.5837 0.6780 0.6780 0.4179 0.4179 0.6043 0.6043 0.6034 0.6034 0.5289 0.5289 0.3778 0.3778 0.3652 0.3273 0.3273 0.1268 0.3067 0.2734 0.2734 0.2487 0.2411 0.2276 0.1930 0.1827 0.1876 0.1796 0.1571 0.1682 0.1682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1269.30925320 Ewald energy TEWEN = 350198.40312294 -Hartree energ DENC = -400425.15984306 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.28919018 PAW double counting = 61582.20177496 -59959.34240176 entropy T*S EENTRO = 0.01521751 eigenvalues EBANDS = -2140.27814518 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.61119790 eV energy without entropy = -415.62641541 energy(sigma->0) = -415.61627040 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16853 total energy-change (2. order) : 0.3180150E+00 (-0.8190400E-02) number of electron 674.0000009 magnetization 4.8671514 augmentation part 199.6104070 magnetization 3.3971916 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.880666 electrons x Angstroem Tr[quadrupol] -14414.594557 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.022690 eV added-field ion interaction -81.180228 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58452E+00 rms(broyden)= 0.58452E+00 rms(prec ) = 0.72215E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0682 17.0848 3.0412 3.0412 2.0170 1.5012 1.5012 1.2674 1.2674 0.9784 0.9784 0.7538 0.7538 0.6795 0.6795 0.4177 0.4177 0.6228 0.6228 0.5018 0.5018 0.5867 0.5867 0.3778 0.3778 0.3623 0.3623 0.3693 0.3128 0.3128 0.1268 0.2751 0.2504 0.2379 0.2274 0.2328 0.1930 0.1875 0.1826 0.1824 0.1573 0.1678 0.1660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1272.44930759 Ewald energy TEWEN = 350198.40312294 -Hartree energ DENC = -400404.68533998 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.30838894 PAW double counting = 61587.18765858 -59964.40789895 entropy T*S EENTRO = 0.01425548 eigenvalues EBANDS = -2163.51331078 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.29318286 eV energy without entropy = -415.30743835 energy(sigma->0) = -415.29793469 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16797 total energy-change (2. order) : 0.2316804E+00 (-0.6553659E-02) number of electron 674.0000009 magnetization 5.5501970 augmentation part 199.6384779 magnetization 4.1008598 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.785401 electrons x Angstroem Tr[quadrupol] -14413.974169 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018046 eV added-field ion interaction -67.712009 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56534E+00 rms(broyden)= 0.56534E+00 rms(prec ) = 0.70712E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1007 17.2917 3.4999 3.4999 1.9349 1.5068 1.5068 1.4939 1.4939 1.0891 1.0891 0.8238 0.8238 0.6796 0.6796 0.6369 0.6369 0.4175 0.4175 0.5207 0.5207 0.5960 0.5960 0.4401 0.4401 0.3778 0.3778 0.4166 0.3310 0.1268 0.3145 0.2809 0.2809 0.2508 0.2274 0.2376 0.2376 0.1930 0.1827 0.1875 0.1810 0.1572 0.1674 0.1670 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1285.92216980 Ewald energy TEWEN = 350198.40312294 -Hartree energ DENC = -400377.33697368 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.32379006 PAW double counting = 61595.59798775 -59972.86445160 entropy T*S EENTRO = 0.01445346 eigenvalues EBANDS = -2204.07223449 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.06150246 eV energy without entropy = -415.07595591 energy(sigma->0) = -415.06632028 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17807 total energy-change (2. order) : 0.7659665E+00 (-0.1429776E-01) number of electron 674.0000009 magnetization 4.7195415 augmentation part 199.7100112 magnetization 3.2187718 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.520183 electrons x Angstroem Tr[quadrupol] -14411.690597 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007916 eV added-field ion interaction -43.294617 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53364E+00 rms(broyden)= 0.53364E+00 rms(prec ) = 0.66219E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1286 18.7734 3.5189 3.5189 1.8861 1.6348 1.6348 1.5218 1.5218 1.1475 1.1475 0.8366 0.8366 0.6787 0.6787 0.5321 0.5321 0.4175 0.4175 0.6058 0.6058 0.6087 0.6087 0.5013 0.5013 0.3778 0.3778 0.3555 0.3555 0.1268 0.3349 0.3172 0.2800 0.2800 0.2498 0.2389 0.2273 0.2323 0.1930 0.1875 0.1826 0.1813 0.1572 0.1676 0.1667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1310.34969221 Ewald energy TEWEN = 350198.40312294 -Hartree energ DENC = -400304.90077744 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.29564055 PAW double counting = 61623.66147803 -60001.11634763 entropy T*S EENTRO = 0.01684012 eigenvalues EBANDS = -2299.95581807 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.29553597 eV energy without entropy = -414.31237609 energy(sigma->0) = -414.30114934 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17532 total energy-change (2. order) : 0.5295362E+00 (-0.1145537E-01) number of electron 674.0000009 magnetization 7.4693990 augmentation part 199.9104874 magnetization 6.3645418 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.404816 electrons x Angstroem Tr[quadrupol] -14410.667405 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004794 eV added-field ion interaction -33.692662 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51270E+00 rms(broyden)= 0.51233E+00 rms(prec ) = 0.59159E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0132 15.6515 2.7585 2.7585 1.4484 1.4484 1.4950 1.4950 1.1827 0.8435 0.8435 0.5374 0.5374 0.5590 0.5590 0.5921 0.5921 0.6418 0.6418 0.5524 0.1240 0.1240 0.4154 0.4154 0.3442 0.3442 0.3892 0.3506 0.2975 0.2778 0.2778 0.2560 0.2464 0.2291 0.2164 0.1646 0.1680 0.1928 0.1820 0.1847 0.1878 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1319.95476956 Ewald energy TEWEN = 350198.40312294 -Hartree energ DENC = -400266.30151725 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.30142477 PAW double counting = 61623.87445916 -60001.44448245 entropy T*S EENTRO = 0.00641380 eigenvalues EBANDS = -2347.51082365 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.76599982 eV energy without entropy = -413.77241361 energy(sigma->0) = -413.76813775 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17912 total energy-change (2. order) : 0.1298543E+01 (-0.1029360E+00) number of electron 674.0000009 magnetization 7.5736703 augmentation part 200.1738545 magnetization 6.4388820 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.302057 electrons x Angstroem Tr[quadrupol] -14408.833912 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002669 eV added-field ion interaction -23.337672 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83292E+00 rms(broyden)= 0.83231E+00 rms(prec ) = 0.94428E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9908 15.7703 2.7397 2.7397 1.4870 1.4870 1.5089 1.5089 1.2025 0.8356 0.8356 0.5129 0.5129 0.5450 0.5450 0.5955 0.5955 0.6370 0.6370 0.5421 0.0369 0.1611 0.1611 0.4107 0.4107 0.3892 0.3330 0.3330 0.3507 0.2997 0.2665 0.2665 0.2460 0.2405 0.2285 0.1671 0.1671 0.1674 0.1803 0.1920 0.1873 0.1896 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.31188443 Ewald energy TEWEN = 350198.40312294 -Hartree energ DENC = -400220.90529734 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.71202419 PAW double counting = 61717.51784858 -60095.84617501 entropy T*S EENTRO = 0.01502842 eigenvalues EBANDS = -2401.62652656 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.46745704 eV energy without entropy = -412.48248547 energy(sigma->0) = -412.47246652 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14881 total energy-change (2. order) : 0.6510110E+00 (-0.1650615E-02) number of electron 674.0000009 magnetization 7.6173042 augmentation part 200.1663428 magnetization 6.4633732 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.305696 electrons x Angstroem Tr[quadrupol] -14409.012335 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002734 eV added-field ion interaction -19.058386 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83070E+00 rms(broyden)= 0.83068E+00 rms(prec ) = 0.94193E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9744 15.7029 2.7747 2.7747 1.4809 1.4809 1.5003 1.5003 1.2036 0.8448 0.8448 0.5374 0.5374 0.5657 0.5657 0.5936 0.5936 0.6360 0.6360 0.0741 0.5841 0.0630 0.0630 0.4188 0.4188 0.3854 0.3405 0.3405 0.3516 0.2512 0.2512 0.3011 0.2495 0.2495 0.2547 0.2459 0.2285 0.1639 0.1679 0.1819 0.1927 0.1862 0.1877 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.59110558 Ewald energy TEWEN = 350198.40312294 -Hartree energ DENC = -400221.30517909 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.29100348 PAW double counting = 61718.02378655 -60096.34128900 entropy T*S EENTRO = 0.01551330 eigenvalues EBANDS = -2405.44514312 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.81644604 eV energy without entropy = -411.83195934 energy(sigma->0) = -411.82161714 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11177 total energy-change (2. order) : 0.1052961E+00 (-0.1227104E-03) number of electron 674.0000009 magnetization 7.5404575 augmentation part 200.1740184 magnetization 6.3930050 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.299670 electrons x Angstroem Tr[quadrupol] -14409.147767 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002627 eV added-field ion interaction -16.000406 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83972E+00 rms(broyden)= 0.83971E+00 rms(prec ) = 0.94948E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9732 15.7662 2.7882 2.7882 1.4635 1.4635 1.4938 1.4938 1.2068 0.6788 0.6788 0.8475 0.8475 0.5738 0.5738 0.6205 0.6205 0.6295 0.6295 0.1157 0.1157 0.5889 0.4361 0.4361 0.3804 0.3804 0.4012 0.0803 0.3479 0.2777 0.2777 0.3012 0.2576 0.2576 0.2565 0.2465 0.2294 0.2156 0.1638 0.1680 0.1819 0.1926 0.1871 0.1871 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.64919199 Ewald energy TEWEN = 350198.40312294 -Hartree energ DENC = -400219.60812690 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.39056410 PAW double counting = 61719.82498260 -60098.13631282 entropy T*S EENTRO = 0.01549986 eigenvalues EBANDS = -2410.20070503 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.71114996 eV energy without entropy = -411.72664982 energy(sigma->0) = -411.71631658 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11669 total energy-change (2. order) :-0.1079839E+00 (-0.1304390E-02) number of electron 674.0000009 magnetization 7.1242128 augmentation part 200.1696896 magnetization 5.9803868 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.309300 electrons x Angstroem Tr[quadrupol] -14409.240543 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002799 eV added-field ion interaction -15.591740 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83268E+00 rms(broyden)= 0.83268E+00 rms(prec ) = 0.94683E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9648 15.9272 2.7174 2.7174 1.4520 1.4520 1.5516 1.5516 1.1515 0.6760 0.6760 0.8536 0.8536 0.5601 0.5601 0.3048 0.3048 0.6211 0.6211 0.6346 0.6346 0.5835 0.4484 0.4484 0.0932 0.0932 0.3830 0.3830 0.4009 0.3523 0.2941 0.2941 0.3001 0.2629 0.2629 0.2451 0.2451 0.2335 0.2261 0.1641 0.1680 0.1817 0.1927 0.1853 0.1876 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.05768715 Ewald energy TEWEN = 350198.40312294 -Hartree energ DENC = -400220.10217783 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.34427539 PAW double counting = 61716.82566148 -60095.14909589 entropy T*S EENTRO = 0.01548292 eigenvalues EBANDS = -2410.16472333 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.81913386 eV energy without entropy = -411.83461678 energy(sigma->0) = -411.82429483 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15120 total energy-change (2. order) :-0.4474273E+00 (-0.1620770E-01) number of electron 674.0000009 magnetization 5.4944760 augmentation part 199.9851588 magnetization 4.0851657 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.347056 electrons x Angstroem Tr[quadrupol] -14409.577039 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003524 eV added-field ion interaction -14.388537 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71281E+00 rms(broyden)= 0.71240E+00 rms(prec ) = 0.88019E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8921 11.8046 2.8187 2.8187 1.3549 1.3549 0.5615 0.5615 0.9553 0.9553 1.0882 0.6411 0.6411 0.8633 0.6891 0.6891 0.5469 0.5469 0.6451 0.6451 0.5063 0.4081 0.4081 0.0610 0.0610 0.3726 0.3519 0.3519 0.3112 0.2950 0.2782 0.2782 0.2449 0.2338 0.2338 0.2131 0.1645 0.1679 0.1807 0.1864 0.1928 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.26016487 Ewald energy TEWEN = 350198.40312294 -Hartree energ DENC = -400225.24505202 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.12416977 PAW double counting = 61706.75050038 -60085.08666325 entropy T*S EENTRO = 0.01077180 eigenvalues EBANDS = -2406.43420894 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.26656112 eV energy without entropy = -412.27733292 energy(sigma->0) = -412.27015172 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17840 total energy-change (2. order) :-0.6510832E+00 (-0.1991815E-01) number of electron 674.0000009 magnetization 4.5366068 augmentation part 200.2213257 magnetization 3.7579630 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.239849 electrons x Angstroem Tr[quadrupol] -14408.764353 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001683 eV added-field ion interaction -13.521978 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75815E+00 rms(broyden)= 0.75784E+00 rms(prec ) = 0.84152E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9129 12.9911 2.6851 2.6851 1.3615 1.3615 1.2669 0.6484 0.6484 0.9379 0.9379 0.6428 0.6428 0.8691 0.5631 0.5631 0.6804 0.6804 0.6516 0.6516 0.5141 0.5141 0.5169 0.0605 0.0605 0.3458 0.3458 0.3472 0.3247 0.3247 0.2918 0.2709 0.1641 0.1681 0.2436 0.2333 0.2333 0.2240 0.2080 0.1942 0.1849 0.1888 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.12856437 Ewald energy TEWEN = 350198.40312294 -Hartree energ DENC = -400197.41560887 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.55650142 PAW double counting = 61690.22357862 -60068.57303302 entropy T*S EENTRO = 0.00270917 eigenvalues EBANDS = -2435.19411226 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.91764431 eV energy without entropy = -412.92035349 energy(sigma->0) = -412.91854737 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17478 total energy-change (2. order) :-0.1133901E+00 (-0.2453458E-02) number of electron 674.0000009 magnetization 3.7075520 augmentation part 200.2499487 magnetization 3.1331910 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.239183 electrons x Angstroem Tr[quadrupol] -14408.303894 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001674 eV added-field ion interaction -12.057147 eV (added to PSCEN) Broyden mixing: rms(total) = 0.80385E+00 rms(broyden)= 0.80383E+00 rms(prec ) = 0.92776E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9477 14.1230 2.5049 2.5049 2.3045 1.1858 1.1858 0.8955 0.8955 0.9238 0.9238 0.9368 0.6327 0.6327 0.7304 0.7304 0.6474 0.6474 0.4804 0.4804 0.6387 0.5244 0.5244 0.0602 0.0602 0.3109 0.3109 0.3595 0.3595 0.3519 0.3092 0.2869 0.1642 0.1678 0.1834 0.1869 0.1928 0.2533 0.2533 0.2126 0.2305 0.2416 0.2551 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.59340452 Ewald energy TEWEN = 350198.40312294 -Hartree energ DENC = -400180.54838122 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.42231000 PAW double counting = 61675.04855844 -60053.43372552 entropy T*S EENTRO = -0.00194938 eigenvalues EBANDS = -2453.46500747 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.03103437 eV energy without entropy = -413.02908499 energy(sigma->0) = -413.03038457 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17679 total energy-change (2. order) :-0.3946661E+00 (-0.6014674E-02) number of electron 674.0000009 magnetization 3.3523344 augmentation part 200.2706295 magnetization 2.9846872 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.190991 electrons x Angstroem Tr[quadrupol] -14407.216954 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001067 eV added-field ion interaction -9.057958 eV (added to PSCEN) Broyden mixing: rms(total) = 0.81134E+00 rms(broyden)= 0.81134E+00 rms(prec ) = 0.97230E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9563 14.2737 2.7023 2.7023 2.5494 1.2433 1.2433 0.9030 0.9030 1.0077 0.6298 0.6298 0.8477 0.8477 0.5088 0.5088 0.6486 0.6486 0.7341 0.7341 0.6397 0.5424 0.5424 0.0510 0.0510 0.3579 0.3579 0.3648 0.3648 0.3564 0.3056 0.3056 0.2679 0.2679 0.2502 0.2502 0.2411 0.2341 0.2087 0.1638 0.1679 0.1926 0.1842 0.1881 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.59320022 Ewald energy TEWEN = 350198.40312294 -Hartree energ DENC = -400150.98106756 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.21234716 PAW double counting = 61660.39343460 -60038.79362978 entropy T*S EENTRO = -0.00410548 eigenvalues EBANDS = -2486.19963589 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.42570049 eV energy without entropy = -413.42159501 energy(sigma->0) = -413.42433199 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17344 total energy-change (2. order) :-0.5710885E+00 (-0.1102436E-01) number of electron 674.0000009 magnetization 3.0970133 augmentation part 200.2675753 magnetization 2.7905383 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.137829 electrons x Angstroem Tr[quadrupol] -14406.230636 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000556 eV added-field ion interaction -6.536695 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78938E+00 rms(broyden)= 0.78938E+00 rms(prec ) = 0.97662E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9644 14.6472 2.7161 2.7161 2.5981 1.2705 1.2705 1.1060 1.1060 1.0275 0.6461 0.6461 0.7979 0.7979 0.4288 0.4288 0.6853 0.6853 0.7377 0.7377 0.6161 0.5713 0.5713 0.0422 0.0422 0.3950 0.3950 0.4258 0.4258 0.3274 0.3274 0.3305 0.3056 0.1637 0.1679 0.1924 0.1838 0.1863 0.2072 0.2731 0.2578 0.2578 0.2338 0.2464 0.2397 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.11497463 Ewald energy TEWEN = 350198.40312294 -Hartree energ DENC = -400127.58281832 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.93417549 PAW double counting = 61648.70530552 -60027.08834027 entropy T*S EENTRO = -0.00472130 eigenvalues EBANDS = -2512.42912100 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.99678899 eV energy without entropy = -413.99206770 energy(sigma->0) = -413.99521523 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16155 total energy-change (2. order) :-0.2566914E+00 (-0.2177866E-02) number of electron 674.0000009 magnetization 3.2480423 augmentation part 200.2587017 magnetization 2.9752089 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.145124 electrons x Angstroem Tr[quadrupol] -14406.048543 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000616 eV added-field ion interaction -6.882663 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78171E+00 rms(broyden)= 0.78171E+00 rms(prec ) = 0.98738E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8382 9.3429 2.3488 2.2185 1.7878 1.7878 1.4425 1.4425 0.6747 0.6747 0.4643 0.4643 0.7268 0.7268 0.7667 0.6997 0.6997 0.5948 0.5948 0.0532 0.0532 0.5185 0.4253 0.4253 0.4354 0.4354 0.3392 0.3392 0.3400 0.3094 0.1641 0.1678 0.1826 0.1852 0.1929 0.2680 0.2680 0.2472 0.2472 0.2446 0.2286 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.76894595 Ewald energy TEWEN = 350198.40312294 -Hartree energ DENC = -400124.11906555 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.79329329 PAW double counting = 61639.02538874 -60017.40730074 entropy T*S EENTRO = -0.00493646 eigenvalues EBANDS = -2515.66356188 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.25348040 eV energy without entropy = -414.24854394 energy(sigma->0) = -414.25183491 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16197 total energy-change (2. order) :-0.2973258E+00 (-0.4760725E-02) number of electron 674.0000009 magnetization 2.5053645 augmentation part 200.2480911 magnetization 2.1724748 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.114780 electrons x Angstroem Tr[quadrupol] -14405.655549 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000385 eV added-field ion interaction -5.443585 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74464E+00 rms(broyden)= 0.74464E+00 rms(prec ) = 0.94663E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8420 9.0584 2.2495 2.2495 2.0969 2.0969 1.5051 1.5051 0.7763 0.7763 0.6296 0.6296 0.6805 0.6805 0.7559 0.7559 0.7714 0.5394 0.5394 0.3932 0.3932 0.5099 0.0735 0.0735 0.3970 0.3970 0.2622 0.2622 0.3358 0.3358 0.3347 0.3097 0.1650 0.1678 0.1823 0.1848 0.1927 0.2808 0.2536 0.2536 0.2423 0.2268 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.20825464 Ewald energy TEWEN = 350198.40312294 -Hartree energ DENC = -400116.23663511 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.63681664 PAW double counting = 61632.22934387 -60010.59832703 entropy T*S EENTRO = -0.00483600 eigenvalues EBANDS = -2525.13917946 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.55080621 eV energy without entropy = -414.54597021 energy(sigma->0) = -414.54919421 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17314 total energy-change (2. order) :-0.6619222E+00 (-0.1594386E-01) number of electron 674.0000009 magnetization 2.5922424 augmentation part 200.2434793 magnetization 2.4071875 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.178872 electrons x Angstroem Tr[quadrupol] -14405.817985 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000936 eV added-field ion interaction -9.550597 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76101E+00 rms(broyden)= 0.76101E+00 rms(prec ) = 0.10009E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8408 8.9734 2.3505 2.3505 2.0754 2.0754 1.6517 1.6517 0.5772 0.5772 0.6536 0.6536 0.8264 0.8264 0.5894 0.5894 0.6340 0.6340 0.7295 0.5577 0.5577 0.5232 0.0002 0.3580 0.3580 0.0784 0.3938 0.3938 0.3432 0.3432 0.3358 0.2814 0.2814 0.1619 0.1681 0.1822 0.1869 0.1919 0.2550 0.2550 0.2222 0.2222 0.2441 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.10069216 Ewald energy TEWEN = 350198.40312294 -Hartree energ DENC = -400121.08759306 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.24231121 PAW double counting = 61606.12331145 -59984.51822464 entropy T*S EENTRO = -0.00478223 eigenvalues EBANDS = -2516.42219949 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.21272836 eV energy without entropy = -415.20794612 energy(sigma->0) = -415.21113428 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15527 total energy-change (2. order) :-0.2527347E+00 (-0.8301479E-02) number of electron 674.0000009 magnetization 2.4056384 augmentation part 200.2281543 magnetization 2.1862295 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.211515 electrons x Angstroem Tr[quadrupol] -14405.979028 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001309 eV added-field ion interaction -11.924556 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75852E+00 rms(broyden)= 0.75852E+00 rms(prec ) = 0.10016E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8475 8.7346 2.3387 2.3387 2.0969 2.0969 1.6361 1.6361 1.3087 0.8305 0.8305 0.6603 0.6603 0.8371 0.8371 0.2389 0.7433 0.6403 0.6403 0.5861 0.5861 0.5413 0.0379 0.3625 0.3625 0.3854 0.3854 0.4060 0.0932 0.3578 0.3364 0.2950 0.1626 0.1681 0.2229 0.2229 0.1909 0.1831 0.1837 0.2777 0.2553 0.2553 0.2480 0.2313 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.72636051 Ewald energy TEWEN = 350198.40312294 -Hartree energ DENC = -400128.48383601 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.13561345 PAW double counting = 61599.19504704 -59977.59870959 entropy T*S EENTRO = -0.00467407 eigenvalues EBANDS = -2506.78902061 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.46546303 eV energy without entropy = -415.46078896 energy(sigma->0) = -415.46390501 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13792 total energy-change (2. order) : 0.1366942E+00 (-0.3513489E-02) number of electron 674.0000009 magnetization 2.4494627 augmentation part 200.2405336 magnetization 2.2812888 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.196529 electrons x Angstroem Tr[quadrupol] -14405.821557 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001130 eV added-field ion interaction -11.079722 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76868E+00 rms(broyden)= 0.76868E+00 rms(prec ) = 0.10163E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8460 8.8680 2.2895 2.2895 2.1154 2.1154 1.7464 1.7464 0.8422 0.8422 0.9755 0.9755 0.6295 0.6295 0.7792 0.7792 0.7486 0.6445 0.6445 0.5752 0.5752 0.3807 0.3807 0.0454 0.0454 0.4567 0.4567 0.4030 0.4030 0.2391 0.2391 0.3508 0.3294 0.1646 0.1681 0.1824 0.1875 0.1911 0.2944 0.2784 0.2271 0.2271 0.2583 0.2583 0.2465 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.57137397 Ewald energy TEWEN = 350198.40312294 -Hartree energ DENC = -400123.00852224 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.19132211 PAW double counting = 61598.39703058 -59976.80256085 entropy T*S EENTRO = -0.00466518 eigenvalues EBANDS = -2513.02650350 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.32876886 eV energy without entropy = -415.32410368 energy(sigma->0) = -415.32721380 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15072 total energy-change (2. order) :-0.3134953E+00 (-0.2107709E-01) number of electron 674.0000009 magnetization 1.8092957 augmentation part 200.2305698 magnetization 1.6251164 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.212949 electrons x Angstroem Tr[quadrupol] -14405.967587 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001327 eV added-field ion interaction -12.005426 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75843E+00 rms(broyden)= 0.75843E+00 rms(prec ) = 0.10018E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8383 7.9924 2.9458 2.0717 2.0717 1.4857 1.2041 0.9801 0.9801 1.1471 1.1471 0.9760 0.7149 0.7149 0.8092 0.6918 0.6918 0.4973 0.4973 0.5560 0.3402 0.3402 0.0375 0.0375 0.4434 0.4434 0.2870 0.2870 0.3476 0.3402 0.2824 0.2824 0.2623 0.2623 0.1641 0.1726 0.1823 0.1871 0.2171 0.2171 0.2239 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.64547270 Ewald energy TEWEN = 350198.40312294 -Hartree energ DENC = -400127.83721696 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.07822975 PAW double counting = 61600.06165367 -59978.46188858 entropy T*S EENTRO = -0.00463107 eigenvalues EBANDS = -2507.47763993 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.64226416 eV energy without entropy = -415.63763309 energy(sigma->0) = -415.64072047 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16884 total energy-change (2. order) :-0.3834422E+00 (-0.3503321E-01) number of electron 674.0000009 magnetization 2.4203494 augmentation part 200.2382936 magnetization 2.3961668 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.214378 electrons x Angstroem Tr[quadrupol] -14405.911975 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001345 eV added-field ion interaction -12.725596 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74705E+00 rms(broyden)= 0.74705E+00 rms(prec ) = 0.98496E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8280 7.3349 3.1376 1.9969 1.9969 1.6099 1.6099 1.1947 1.1947 0.9602 0.9602 0.9922 0.7055 0.7055 0.8096 0.7068 0.7068 0.3368 0.3368 0.5224 0.5224 0.5454 0.0392 0.0392 0.3490 0.3490 0.4543 0.3830 0.3830 0.3396 0.1639 0.1729 0.1843 0.1843 0.2787 0.2787 0.2672 0.2672 0.2413 0.2413 0.2246 0.2201 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.92528540 Ewald energy TEWEN = 350198.40312294 -Hartree energ DENC = -400125.42377310 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.88876799 PAW double counting = 61593.22682240 -59971.62596368 entropy T*S EENTRO = -0.00484561 eigenvalues EBANDS = -2509.36575604 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.02570640 eV energy without entropy = -416.02086078 energy(sigma->0) = -416.02409119 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16494 total energy-change (2. order) :-0.5220085E-01 (-0.4811151E-02) number of electron 674.0000009 magnetization 3.2910114 augmentation part 200.2288913 magnetization 3.1200543 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.200011 electrons x Angstroem Tr[quadrupol] -14405.829097 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001170 eV added-field ion interaction -11.872802 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72909E+00 rms(broyden)= 0.72909E+00 rms(prec ) = 0.94696E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8303 6.5729 3.5049 2.2399 2.2399 1.7929 1.7929 0.8472 0.8472 1.1235 1.1235 1.0649 0.7616 0.7616 0.8321 0.4428 0.4428 0.7267 0.7267 0.5813 0.5813 0.5010 0.5010 0.0474 0.0474 0.3572 0.3572 0.3948 0.3716 0.3280 0.2684 0.2684 0.2773 0.2773 0.2788 0.1646 0.1741 0.1959 0.1851 0.1851 0.2387 0.2199 0.2274 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.77825306 Ewald energy TEWEN = 350198.40312294 -Hartree energ DENC = -400126.15543330 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.85809619 PAW double counting = 61605.99303779 -59984.37738349 entropy T*S EENTRO = -0.00527673 eigenvalues EBANDS = -2509.52295702 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.07790724 eV energy without entropy = -416.07263051 energy(sigma->0) = -416.07614833 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17437 total energy-change (2. order) :-0.2135155E+00 (-0.1622981E-01) number of electron 674.0000009 magnetization 2.2896438 augmentation part 200.2130839 magnetization 1.9001032 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.176796 electrons x Angstroem Tr[quadrupol] -14405.424192 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000914 eV added-field ion interaction -10.494719 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72129E+00 rms(broyden)= 0.72129E+00 rms(prec ) = 0.91683E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8273 6.6919 3.2801 2.4366 2.4366 1.8459 1.8459 0.7986 0.7986 1.1533 1.1533 0.7381 0.7381 0.9249 0.5422 0.5422 0.7922 0.7530 0.7530 0.5829 0.5829 0.5020 0.5020 0.0559 0.0559 0.3892 0.3892 0.4251 0.3609 0.2567 0.2567 0.3336 0.1663 0.1663 0.1730 0.1810 0.1885 0.2797 0.2797 0.2695 0.2695 0.2315 0.2315 0.2199 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.15659156 Ewald energy TEWEN = 350198.40312294 -Hartree energ DENC = -400122.77156929 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.72515018 PAW double counting = 61622.36861588 -60000.71904764 entropy T*S EENTRO = -0.00308298 eigenvalues EBANDS = -2514.40183670 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.29142273 eV energy without entropy = -416.28833976 energy(sigma->0) = -416.29039508 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17272 total energy-change (2. order) :-0.4316603E+00 (-0.1209825E-01) number of electron 674.0000009 magnetization 1.9098613 augmentation part 200.2242236 magnetization 1.6932108 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.190355 electrons x Angstroem Tr[quadrupol] -14404.958252 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001060 eV added-field ion interaction -11.299595 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76748E+00 rms(broyden)= 0.76748E+00 rms(prec ) = 0.98796E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8252 6.5502 3.3271 2.5565 2.5565 1.9718 1.9718 1.2578 1.2578 0.8830 0.8830 0.5175 0.5175 0.9027 0.7796 0.7300 0.7300 0.5545 0.5545 0.5820 0.5820 0.4582 0.4582 0.5106 0.5106 0.0548 0.0548 0.2779 0.2779 0.4137 0.3710 0.3384 0.1639 0.1732 0.1732 0.1855 0.1855 0.2625 0.2625 0.2776 0.2776 0.2730 0.2169 0.2360 0.2288 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.35157001 Ewald energy TEWEN = 350198.40312294 -Hartree energ DENC = -400111.67486169 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.43837928 PAW double counting = 61601.94841892 -59980.32444151 entropy T*S EENTRO = -0.00466624 eigenvalues EBANDS = -2524.81123807 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.72308306 eV energy without entropy = -416.71841681 energy(sigma->0) = -416.72152764 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15972 total energy-change (2. order) :-0.9566346E-01 (-0.3077890E-02) number of electron 674.0000009 magnetization 0.4424285 augmentation part 200.2328615 magnetization 0.2917321 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.157863 electrons x Angstroem Tr[quadrupol] -14404.354700 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000729 eV added-field ion interaction -9.370872 eV (added to PSCEN) Broyden mixing: rms(total) = 0.79639E+00 rms(broyden)= 0.79639E+00 rms(prec ) = 0.10288E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8441 7.3690 2.5104 2.5104 2.3895 1.7498 1.7498 0.8660 1.0701 1.0701 0.9468 0.9468 0.9071 0.9071 0.6791 0.6791 0.1707 0.6251 0.6251 0.4719 0.4719 0.0015 0.3729 0.3729 0.4293 0.4293 0.0929 0.1231 0.3490 0.2771 0.2771 0.3106 0.1636 0.2926 0.1793 0.2692 0.2007 0.2069 0.2453 0.2258 0.2270 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.28062412 Ewald energy TEWEN = 350198.40312294 -Hartree energ DENC = -400096.85995655 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.41848485 PAW double counting = 61597.20246876 -59975.60467952 entropy T*S EENTRO = -0.00471703 eigenvalues EBANDS = -2541.60472740 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.81874652 eV energy without entropy = -416.81402949 energy(sigma->0) = -416.81717418 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16533 total energy-change (2. order) : 0.4936302E-02 (-0.1619856E-02) number of electron 674.0000009 magnetization 0.5831062 augmentation part 200.2506660 magnetization 0.7974346 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.203415 electrons x Angstroem Tr[quadrupol] -14404.849993 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001211 eV added-field ion interaction -12.074814 eV (added to PSCEN) Broyden mixing: rms(total) = 0.79703E+00 rms(broyden)= 0.79703E+00 rms(prec ) = 0.10315E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8426 7.7821 2.5043 2.5043 2.3810 1.7701 1.7701 0.8920 1.0651 1.0651 0.9606 0.9606 0.9027 0.9027 0.6895 0.6895 0.1599 0.6334 0.6334 0.4818 0.4818 0.0008 0.4660 0.4660 0.3497 0.3497 0.0908 0.1406 0.3487 0.2260 0.2260 0.3190 0.2962 0.2962 0.1635 0.1752 0.2713 0.2030 0.2132 0.2270 0.2414 0.2471 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.57620127 Ewald energy TEWEN = 350198.40312294 -Hartree energ DENC = -400101.00955889 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.36302379 PAW double counting = 61578.33153767 -59956.79969986 entropy T*S EENTRO = -0.00339150 eigenvalues EBANDS = -2534.62567894 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.81381022 eV energy without entropy = -416.81041872 energy(sigma->0) = -416.81267972 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11060 total energy-change (2. order) : 0.2607156E-01 (-0.7199315E-04) number of electron 674.0000009 magnetization 0.3646846 augmentation part 200.2487511 magnetization 0.5514918 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.203752 electrons x Angstroem Tr[quadrupol] -14404.911596 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001215 eV added-field ion interaction -12.094849 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78885E+00 rms(broyden)= 0.78885E+00 rms(prec ) = 0.10171E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8541 8.4886 2.5690 2.5690 2.4996 1.7595 1.7595 0.9914 1.0414 1.0414 1.0024 1.0024 0.8890 0.8890 0.7045 0.7045 0.7087 0.0976 0.0208 0.6015 0.4749 0.4749 0.5201 0.5201 0.2099 0.2099 0.3246 0.3246 0.1300 0.1300 0.3619 0.3409 0.2978 0.2978 0.1608 0.1696 0.1736 0.2731 0.2002 0.2175 0.2269 0.2461 0.2461 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.55616141 Ewald energy TEWEN = 350198.40312294 -Hartree energ DENC = -400103.04252590 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.37656487 PAW double counting = 61580.95064191 -59959.41182282 entropy T*S EENTRO = -0.00383444 eigenvalues EBANDS = -2532.56667994 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.78773866 eV energy without entropy = -416.78390422 energy(sigma->0) = -416.78646051 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 73) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12772 total energy-change (2. order) :-0.6278743E-01 (-0.1763002E-03) number of electron 674.0000009 magnetization 0.3474697 augmentation part 200.2541318 magnetization 0.5818168 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.201334 electrons x Angstroem Tr[quadrupol] -14404.766346 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001186 eV added-field ion interaction -11.951327 eV (added to PSCEN) Broyden mixing: rms(total) = 0.80756E+00 rms(broyden)= 0.80756E+00 rms(prec ) = 0.10462E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8556 8.6290 2.6688 2.5007 2.5007 1.9277 1.9277 1.2845 0.9140 0.9140 0.9074 0.9074 0.9405 0.7625 0.7625 0.7822 0.7822 0.6099 0.6099 0.5826 0.2114 0.2114 0.0407 0.0407 0.4437 0.4437 0.3371 0.3371 0.3694 0.1431 0.1431 0.3399 0.3293 0.2889 0.2889 0.1635 0.1736 0.1836 0.1836 0.2744 0.2177 0.2266 0.2405 0.2455 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.69971235 Ewald energy TEWEN = 350198.40312294 -Hartree energ DENC = -400098.43047152 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.32432354 PAW double counting = 61578.69410168 -59957.17044935 entropy T*S EENTRO = -0.00336052 eigenvalues EBANDS = -2537.31813850 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.85052608 eV energy without entropy = -416.84716556 energy(sigma->0) = -416.84940591 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 74) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15458 total energy-change (2. order) :-0.1014005E+00 (-0.7206710E-03) number of electron 674.0000009 magnetization 0.3649233 augmentation part 200.2630913 magnetization 0.5987024 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.176089 electrons x Angstroem Tr[quadrupol] -14404.214827 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000907 eV added-field ion interaction -10.452738 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84966E+00 rms(broyden)= 0.84966E+00 rms(prec ) = 0.11078E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8766 9.1299 3.0166 2.3939 2.3939 2.0978 2.0978 1.3009 0.8226 0.8226 1.1337 1.0752 1.0752 0.9207 0.9207 0.7831 0.5532 0.5532 0.6639 0.0609 0.2608 0.2608 0.5737 0.3965 0.3965 0.0703 0.0703 0.4072 0.4072 0.1367 0.3004 0.3004 0.3555 0.3350 0.1623 0.1652 0.1786 0.2072 0.2072 0.2860 0.2770 0.2770 0.2267 0.2511 0.2460 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.19858078 Ewald energy TEWEN = 350198.40312294 -Hartree energ DENC = -400084.76839178 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.25396369 PAW double counting = 61579.58788597 -59958.07785439 entropy T*S EENTRO = -0.00291206 eigenvalues EBANDS = -2552.49695499 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.95192654 eV energy without entropy = -416.94901448 energy(sigma->0) = -416.95095585 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 75) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12490 total energy-change (2. order) :-0.3333842E-01 (-0.7090871E-04) number of electron 674.0000009 magnetization 1.9119086 augmentation part 200.2669471 magnetization 2.1371216 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.165027 electrons x Angstroem Tr[quadrupol] -14403.944158 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000797 eV added-field ion interaction -9.796124 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87275E+00 rms(broyden)= 0.87275E+00 rms(prec ) = 0.11383E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7068 2.1463 2.1463 2.4052 2.4052 1.9058 1.1699 1.2322 1.2322 1.0115 1.0115 1.0068 1.0068 0.8259 0.5587 0.5587 0.1611 0.6673 0.6130 0.6130 0.5149 0.4400 0.4400 0.0381 0.3489 0.3489 0.0855 0.3620 0.3217 0.3217 0.1531 0.1701 0.1701 0.1639 0.2212 0.2212 0.2502 0.2502 0.2721 0.2721 0.2284 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.85530486 Ewald energy TEWEN = 350198.40312294 -Hartree energ DENC = -400078.60037069 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.24213068 PAW double counting = 61579.85768913 -59958.35350730 entropy T*S EENTRO = -0.00282088 eigenvalues EBANDS = -2559.33744701 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.98526495 eV energy without entropy = -416.98244408 energy(sigma->0) = -416.98432466 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 76) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17920 total energy-change (2. order) : 0.1141972E+01 (-0.3418046E-01) number of electron 674.0000009 magnetization 1.6733018 augmentation part 200.1587000 magnetization 1.5936409 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.366488 electrons x Angstroem Tr[quadrupol] -14409.434209 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003929 eV added-field ion interaction -21.754940 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47694E+00 rms(broyden)= 0.47690E+00 rms(prec ) = 0.49747E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6991 2.4703 2.4703 1.9841 1.9841 1.9028 0.9931 1.2344 1.2344 1.2177 1.0050 1.0050 0.2888 0.9293 0.8891 0.6187 0.6187 0.6296 0.6296 0.6103 0.0354 0.5181 0.4506 0.4506 0.0917 0.3588 0.3588 0.3977 0.1327 0.3487 0.3216 0.3216 0.1549 0.1641 0.1641 0.1826 0.2683 0.2683 0.2693 0.2135 0.2461 0.2291 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.89335610 Ewald energy TEWEN = 350198.40312294 -Hartree energ DENC = -400211.76852805 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.95958115 PAW double counting = 61618.58983454 -59996.82670441 entropy T*S EENTRO = -0.00006273 eigenvalues EBANDS = -2414.04452551 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.84329265 eV energy without entropy = -415.84322993 energy(sigma->0) = -415.84327175 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 77) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17247 total energy-change (2. order) :-0.8006435E+00 (-0.2304124E-02) number of electron 674.0000009 magnetization 1.4121707 augmentation part 200.1609808 magnetization 1.3662519 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.354815 electrons x Angstroem Tr[quadrupol] -14409.548232 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003683 eV added-field ion interaction -14.710242 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41758E+00 rms(broyden)= 0.41758E+00 rms(prec ) = 0.44947E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7049 2.4708 2.4708 2.0349 2.0349 1.7620 1.7620 0.6885 0.5564 1.0850 1.0850 0.9914 0.9914 1.0347 0.9963 0.6489 0.6489 0.7473 0.6527 0.5097 0.5097 0.0339 0.5250 0.4795 0.4795 0.0912 0.3438 0.3438 0.3788 0.1471 0.1471 0.1656 0.1656 0.1842 0.3357 0.3093 0.3093 0.2087 0.2271 0.2459 0.2625 0.2727 0.2694 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.93830009 Ewald energy TEWEN = 350198.40312294 -Hartree energ DENC = -400206.44889184 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.18709559 PAW double counting = 61612.07641617 -59990.30443546 entropy T*S EENTRO = -0.00069896 eigenvalues EBANDS = -2426.44547797 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.64393612 eV energy without entropy = -416.64323717 energy(sigma->0) = -416.64370314 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 78) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16989 total energy-change (2. order) :-0.1004575E+00 (-0.2580131E-02) number of electron 674.0000009 magnetization 1.2583681 augmentation part 200.1733867 magnetization 1.2599303 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.292376 electrons x Angstroem Tr[quadrupol] -14409.130891 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002501 eV added-field ion interaction -14.738627 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32093E+00 rms(broyden)= 0.32092E+00 rms(prec ) = 0.34112E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7106 2.0141 2.0141 2.4220 2.4220 1.8565 1.8565 0.9305 1.3673 1.3673 0.4358 1.0958 0.9965 0.8588 0.8588 0.5970 0.5970 0.7313 0.5974 0.5974 0.5811 0.5811 0.5215 0.0493 0.4250 0.4250 0.0938 0.2739 0.2739 0.3473 0.3473 0.3398 0.1571 0.1740 0.1740 0.1644 0.2151 0.2151 0.2705 0.2705 0.2358 0.2677 0.2677 0.2696 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.91109733 Ewald energy TEWEN = 350198.40312294 -Hartree energ DENC = -400196.47986358 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.08420408 PAW double counting = 61621.45946171 -59999.67847875 entropy T*S EENTRO = -0.00016635 eigenvalues EBANDS = -2436.39440428 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.74439358 eV energy without entropy = -416.74422723 energy(sigma->0) = -416.74433813 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 79) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16966 total energy-change (2. order) :-0.2481590E+00 (-0.2354808E-02) number of electron 674.0000009 magnetization 1.2349521 augmentation part 200.1858160 magnetization 1.2211527 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.228686 electrons x Angstroem Tr[quadrupol] -14408.401781 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001530 eV added-field ion interaction -12.892646 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23834E+00 rms(broyden)= 0.23833E+00 rms(prec ) = 0.25185E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7259 1.8830 1.8830 2.4439 2.4439 1.3994 1.8134 1.8134 1.7176 1.7176 1.1024 0.2827 0.9760 0.7903 0.7903 0.5572 0.5572 0.8050 0.8050 0.7126 0.5930 0.5022 0.5022 0.5135 0.4490 0.4490 0.0540 0.3019 0.3019 0.1021 0.3939 0.1749 0.1749 0.1617 0.1617 0.1765 0.3398 0.3147 0.2168 0.2388 0.2751 0.2751 0.2583 0.2583 0.2569 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.75804983 Ewald energy TEWEN = 350198.40312294 -Hartree energ DENC = -400179.74621821 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.86211776 PAW double counting = 61628.20592655 -60006.43713328 entropy T*S EENTRO = 0.00033483 eigenvalues EBANDS = -2454.98938633 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.99255259 eV energy without entropy = -416.99288742 energy(sigma->0) = -416.99266420 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 80) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16868 total energy-change (2. order) :-0.2307067E+00 (-0.2948114E-02) number of electron 674.0000009 magnetization 0.8481881 augmentation part 200.1837122 magnetization 0.7853831 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.239707 electrons x Angstroem Tr[quadrupol] -14408.083349 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001681 eV added-field ion interaction -14.229170 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22421E+00 rms(broyden)= 0.22421E+00 rms(prec ) = 0.24658E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6837 2.3662 2.3662 1.1761 1.1761 1.6510 1.6510 1.3704 1.3704 1.2328 0.7230 0.7230 0.9100 0.9100 0.7723 0.7723 0.7556 0.6375 0.6375 0.0565 0.5010 0.4456 0.4456 0.4040 0.4040 0.3790 0.2901 0.2901 0.1706 0.1706 0.1617 0.1617 0.1820 0.2270 0.2270 0.2244 0.2953 0.2953 0.2757 0.2757 0.2646 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.42137451 Ewald energy TEWEN = 350198.40312294 -Hartree energ DENC = -400176.42669622 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.63510774 PAW double counting = 61630.49769917 -60008.74258681 entropy T*S EENTRO = -0.00022474 eigenvalues EBANDS = -2456.96168914 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.22325924 eV energy without entropy = -417.22303450 energy(sigma->0) = -417.22318433 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 81) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17555 total energy-change (2. order) :-0.9359592E-01 (-0.1290709E-01) number of electron 674.0000009 magnetization 0.9624660 augmentation part 200.2023940 magnetization 0.9036860 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.175036 electrons x Angstroem Tr[quadrupol] -14407.190045 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000896 eV added-field ion interaction -10.390244 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19488E+00 rms(broyden)= 0.19488E+00 rms(prec ) = 0.20391E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6869 2.4931 2.4931 1.1868 1.1868 1.5851 1.5851 1.4227 1.4227 1.2322 0.7638 0.7638 0.7679 0.7679 0.8689 0.8136 0.8136 0.7114 0.7114 0.0573 0.5280 0.3665 0.3665 0.4629 0.4420 0.4420 0.3909 0.3627 0.1674 0.1674 0.1610 0.1610 0.1765 0.2893 0.2893 0.2912 0.2129 0.2340 0.2340 0.2346 0.2717 0.2629 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.26108500 Ewald energy TEWEN = 350198.40312294 -Hartree energ DENC = -400155.09959099 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.54969618 PAW double counting = 61636.18508227 -60014.45567446 entropy T*S EENTRO = 0.00090468 eigenvalues EBANDS = -2482.11211409 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.31685517 eV energy without entropy = -417.31775984 energy(sigma->0) = -417.31715672 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 82) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16436 total energy-change (2. order) :-0.1209383E+00 (-0.9740331E-03) number of electron 674.0000009 magnetization 0.9077338 augmentation part 200.1842337 magnetization 0.7943157 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.244212 electrons x Angstroem Tr[quadrupol] -14407.682849 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001745 eV added-field ion interaction -14.496562 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19533E+00 rms(broyden)= 0.19533E+00 rms(prec ) = 0.20823E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6907 2.4377 2.4377 1.1286 1.1286 1.4565 1.4565 1.5819 1.5819 1.3472 0.8152 0.8152 1.0921 0.9380 0.9380 0.7397 0.7397 0.7571 0.6183 0.6183 0.5167 0.0505 0.4516 0.4516 0.3477 0.3477 0.3976 0.1653 0.1653 0.3131 0.3131 0.3380 0.3121 0.1608 0.1639 0.1805 0.2075 0.2075 0.2411 0.2411 0.2561 0.2714 0.2797 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.15391853 Ewald energy TEWEN = 350198.40312294 -Hartree energ DENC = -400170.09663967 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.40872506 PAW double counting = 61631.77441035 -60010.03594761 entropy T*S EENTRO = 0.00075103 eigenvalues EBANDS = -2462.99676737 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.43779342 eV energy without entropy = -417.43854446 energy(sigma->0) = -417.43804377 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 83) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15958 total energy-change (2. order) :-0.1298055E-01 (-0.9604926E-03) number of electron 674.0000009 magnetization 0.8438092 augmentation part 200.1798396 magnetization 0.7067569 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.263449 electrons x Angstroem Tr[quadrupol] -14407.610612 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002030 eV added-field ion interaction -14.852481 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20736E+00 rms(broyden)= 0.20736E+00 rms(prec ) = 0.22029E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7019 2.6996 2.2851 2.2851 1.0605 1.0605 1.4858 1.4858 1.3502 1.3502 1.2058 0.8124 0.8124 0.9245 0.9245 0.8175 0.6917 0.6917 0.6893 0.6893 0.5660 0.0550 0.3306 0.3306 0.4614 0.4410 0.4410 0.3962 0.3741 0.3741 0.1609 0.1609 0.1637 0.1613 0.1805 0.2014 0.2014 0.2947 0.2947 0.2350 0.2454 0.2706 0.2601 0.2601 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.79771347 Ewald energy TEWEN = 350198.40312294 -Hartree energ DENC = -400169.04156707 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.37033901 PAW double counting = 61631.72326726 -60009.98314862 entropy T*S EENTRO = 0.00089278 eigenvalues EBANDS = -2463.67202705 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.45077397 eV energy without entropy = -417.45166675 energy(sigma->0) = -417.45107156 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 84) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14924 total energy-change (2. order) :-0.5360459E-02 (-0.4059614E-03) number of electron 674.0000009 magnetization 0.7356504 augmentation part 200.1704255 magnetization 0.5949505 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.297116 electrons x Angstroem Tr[quadrupol] -14407.960310 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002583 eV added-field ion interaction -14.977566 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18725E+00 rms(broyden)= 0.18725E+00 rms(prec ) = 0.19757E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7199 3.3032 2.3194 2.3194 1.0752 1.0752 1.5440 1.5440 1.4159 1.4159 1.1770 0.7915 0.7915 0.9566 0.9249 0.9249 0.7259 0.7259 0.6609 0.6609 0.6209 0.5248 0.0514 0.3683 0.3683 0.4566 0.4087 0.4087 0.3692 0.3692 0.1586 0.1586 0.1613 0.1649 0.1851 0.1899 0.2282 0.2282 0.2968 0.2968 0.2961 0.2255 0.2587 0.2587 0.2696 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.67207716 Ewald energy TEWEN = 350198.40312294 -Hartree energ DENC = -400175.79086025 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.35594649 PAW double counting = 61632.41268162 -60010.67174676 entropy T*S EENTRO = 0.00089465 eigenvalues EBANDS = -2456.78888360 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.45613443 eV energy without entropy = -417.45702908 energy(sigma->0) = -417.45643265 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 85) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14508 total energy-change (2. order) :-0.4531079E-01 (-0.4107677E-03) number of electron 674.0000009 magnetization 0.6498428 augmentation part 200.1639188 magnetization 0.5165278 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.323385 electrons x Angstroem Tr[quadrupol] -14408.225679 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003059 eV added-field ion interaction -15.336908 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15906E+00 rms(broyden)= 0.15906E+00 rms(prec ) = 0.16609E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7433 3.4968 2.7565 2.7565 1.5388 1.2764 1.2764 1.2284 1.2284 1.0596 0.8471 0.8471 0.8151 0.8151 0.8404 0.7907 0.7907 0.5405 0.5405 0.5747 0.5747 0.0471 0.4256 0.4256 0.1454 0.1454 0.4064 0.3505 0.3505 0.1621 0.1732 0.1732 0.1908 0.2992 0.2992 0.2954 0.2317 0.2317 0.2790 0.2438 0.2605 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.31225764 Ewald energy TEWEN = 350198.40312294 -Hartree energ DENC = -400180.59295664 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.30514966 PAW double counting = 61635.60577126 -60013.86640542 entropy T*S EENTRO = 0.00127494 eigenvalues EBANDS = -2451.62029291 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.50144522 eV energy without entropy = -417.50272017 energy(sigma->0) = -417.50187020 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 86) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14481 total energy-change (2. order) :-0.2994400E-01 (-0.7185344E-03) number of electron 674.0000009 magnetization 0.5429772 augmentation part 200.1726982 magnetization 0.4273657 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.297273 electrons x Angstroem Tr[quadrupol] -14408.345199 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002585 eV added-field ion interaction -7.889845 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98453E-01 rms(broyden)= 0.98450E-01 rms(prec ) = 0.10345E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7590 4.2403 2.6115 2.6115 1.7298 1.2722 1.2722 1.2338 1.2338 1.0950 0.9618 0.9618 0.8848 0.7897 0.7897 0.7903 0.7248 0.7248 0.5667 0.5667 0.5623 0.0554 0.1361 0.1361 0.4190 0.4190 0.4253 0.3848 0.3545 0.3545 0.1618 0.1720 0.1782 0.1782 0.2000 0.3015 0.3015 0.2956 0.2369 0.2775 0.2473 0.2605 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.75979523 Ewald energy TEWEN = 350198.40312294 -Hartree energ DENC = -400174.24157219 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.27588071 PAW double counting = 61643.14836696 -60021.41235641 entropy T*S EENTRO = 0.00100220 eigenvalues EBANDS = -2465.41626196 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.53138922 eV energy without entropy = -417.53239142 energy(sigma->0) = -417.53172328 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 87) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12980 total energy-change (2. order) :-0.7040914E-01 (-0.1340874E-03) number of electron 674.0000009 magnetization 0.3992298 augmentation part 200.1733379 magnetization 0.2942559 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.299903 electrons x Angstroem Tr[quadrupol] -14408.407032 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002631 eV added-field ion interaction -4.380462 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83411E-01 rms(broyden)= 0.83410E-01 rms(prec ) = 0.87689E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7667 4.6734 2.5932 2.5932 1.7054 1.2593 1.2593 1.2634 1.2634 1.0887 1.0887 0.8040 0.8040 0.8027 0.8027 0.8466 0.8466 0.8048 0.6008 0.6008 0.0635 0.5631 0.5268 0.1813 0.1813 0.3815 0.3815 0.3558 0.3558 0.4002 0.3831 0.1637 0.1637 0.1658 0.1800 0.1954 0.2394 0.2394 0.2981 0.2625 0.2625 0.2757 0.2804 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.26913244 Ewald energy TEWEN = 350198.40312294 -Hartree energ DENC = -400171.49059275 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.19955930 PAW double counting = 61647.84522425 -60026.09840603 entropy T*S EENTRO = 0.00124818 eigenvalues EBANDS = -2471.68172000 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.60179836 eV energy without entropy = -417.60304654 energy(sigma->0) = -417.60221442 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 88) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12484 total energy-change (2. order) :-0.6859037E-01 (-0.9660146E-04) number of electron 674.0000009 magnetization 0.2880993 augmentation part 200.1706486 magnetization 0.2089490 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.324443 electrons x Angstroem Tr[quadrupol] -14407.574087 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003080 eV added-field ion interaction -22.163210 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63441E-01 rms(broyden)= 0.63441E-01 rms(prec ) = 0.70016E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7752 5.1107 2.5860 2.5860 1.6476 1.1736 1.1736 1.3877 1.3877 0.8461 0.8461 1.1499 1.0919 0.8030 0.8030 0.8439 0.8439 0.7862 0.6239 0.6239 0.5791 0.0525 0.5187 0.4141 0.4141 0.4273 0.3963 0.3963 0.1363 0.2878 0.2878 0.1611 0.1695 0.1848 0.1953 0.1953 0.2406 0.2406 0.3256 0.3182 0.2943 0.2806 0.2478 0.2556 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.48593560 Ewald energy TEWEN = 350198.40312294 -Hartree energ DENC = -400172.68659509 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.12995692 PAW double counting = 61651.98508766 -60030.22479613 entropy T*S EENTRO = 0.00102535 eigenvalues EBANDS = -2452.71475929 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.67038873 eV energy without entropy = -417.67141408 energy(sigma->0) = -417.67073052 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 89) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11709 total energy-change (2. order) :-0.6977152E-01 (-0.4928097E-04) number of electron 674.0000009 magnetization 0.2472529 augmentation part 200.1712372 magnetization 0.1889028 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.331742 electrons x Angstroem Tr[quadrupol] -14407.080753 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003220 eV added-field ion interaction -30.580146 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51433E-01 rms(broyden)= 0.51433E-01 rms(prec ) = 0.57249E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7862 5.4417 2.4925 2.4925 1.7366 1.4700 1.4700 1.0331 1.0331 1.0287 1.0287 1.1498 1.1498 0.8455 0.8455 0.8368 0.8368 0.7610 0.7610 0.6240 0.5994 0.5994 0.5656 0.0540 0.3960 0.3960 0.3951 0.3951 0.3356 0.3356 0.1377 0.3169 0.3169 0.1582 0.1687 0.1890 0.1950 0.1950 0.2201 0.2468 0.2468 0.2944 0.2806 0.2586 0.2586 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1323.06885939 Ewald energy TEWEN = 350198.40312294 -Hartree energ DENC = -400170.66364927 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.05811145 PAW double counting = 61655.60706981 -60033.83702718 entropy T*S EENTRO = 0.00109550 eigenvalues EBANDS = -2446.32837621 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.74016026 eV energy without entropy = -417.74125576 energy(sigma->0) = -417.74052542 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 90) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11537 total energy-change (2. order) :-0.3463503E-01 (-0.4480400E-04) number of electron 674.0000009 magnetization 0.2110944 augmentation part 200.1742036 magnetization 0.1605359 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 -0.324561 electrons x Angstroem Tr[quadrupol] -14406.835329 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003082 eV added-field ion interaction -32.823313 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40695E-01 rms(broyden)= 0.40695E-01 rms(prec ) = 0.43911E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7741 4.8456 2.4110 2.4110 1.6686 1.1406 1.1406 1.3465 1.1910 1.1910 0.9907 0.9907 0.8981 0.8981 0.8354 0.8354 0.7266 0.5955 0.5610 0.5610 0.0483 0.5141 0.3823 0.3823 0.4367 0.4204 0.3524 0.1379 0.1917 0.1917 0.1617 0.1696 0.1939 0.1939 0.3169 0.2837 0.2837 0.2830 0.2647 0.2647 0.2533 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1320.82583072 Ewald energy TEWEN = 350198.40312294 -Hartree energ DENC = -400167.92905370 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.02646601 PAW double counting = 61659.36591500 -60037.59301754 entropy T*S EENTRO = 0.00117192 eigenvalues EBANDS = -2446.82586396 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.77479529 eV energy without entropy = -417.77596721 energy(sigma->0) = -417.77518593 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 91) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11130 total energy-change (2. order) :-0.2466952E-01 (-0.2377603E-04) number of electron 674.0000009 magnetization 0.1772160 augmentation part 200.1747670 magnetization 0.1323874 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 -0.323450 electrons x Angstroem Tr[quadrupol] -14406.730073 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003061 eV added-field ion interaction -33.676010 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36773E-01 rms(broyden)= 0.36772E-01 rms(prec ) = 0.39220E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7900 5.3364 2.4172 2.4172 1.7849 1.2118 1.2118 1.3511 1.2594 1.0464 1.0464 1.1599 0.9135 0.9135 0.8330 0.8330 0.7499 0.6415 0.0483 0.5954 0.5534 0.5534 0.3819 0.3819 0.4448 0.4448 0.3760 0.1338 0.3454 0.2345 0.2345 0.1614 0.1698 0.1870 0.1870 0.2052 0.3095 0.2271 0.2737 0.2737 0.2806 0.2605 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1319.97315461 Ewald energy TEWEN = 350198.40312294 -Hartree energ DENC = -400166.85246443 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.00300792 PAW double counting = 61661.99689599 -60040.22658081 entropy T*S EENTRO = 0.00116366 eigenvalues EBANDS = -2447.04839801 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.79946481 eV energy without entropy = -417.80062847 energy(sigma->0) = -417.79985270 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 92) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10338 total energy-change (2. order) :-0.1067182E-01 (-0.2599180E-04) number of electron 674.0000009 magnetization 0.1267466 augmentation part 200.1757754 magnetization 0.0874113 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 -0.321288 electrons x Angstroem Tr[quadrupol] -14406.669200 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003020 eV added-field ion interaction -33.450946 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31186E-01 rms(broyden)= 0.31185E-01 rms(prec ) = 0.33701E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8034 5.5321 2.5160 2.5160 1.7700 1.2986 1.2986 1.3500 1.2852 1.1298 1.1298 1.0048 1.0048 1.0295 0.8462 0.8462 0.8047 0.7080 0.0538 0.5975 0.5439 0.5439 0.3917 0.3917 0.4539 0.4539 0.4388 0.3551 0.1386 0.2387 0.2387 0.1610 0.1688 0.1821 0.2000 0.2000 0.2009 0.3308 0.3108 0.2734 0.2734 0.2596 0.2733 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1320.19825963 Ewald energy TEWEN = 350198.40312294 -Hartree energ DENC = -400165.69257587 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.99648991 PAW double counting = 61663.57580631 -60041.80969768 entropy T*S EENTRO = 0.00114596 eigenvalues EBANDS = -2448.43332115 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.81013663 eV energy without entropy = -417.81128259 energy(sigma->0) = -417.81051861 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 93) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10418 total energy-change (2. order) :-0.5986821E-02 (-0.2118324E-04) number of electron 674.0000009 magnetization 0.0766504 augmentation part 200.1773432 magnetization 0.0456755 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 -0.315984 electrons x Angstroem Tr[quadrupol] -14406.568680 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002921 eV added-field ion interaction -32.898618 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27953E-01 rms(broyden)= 0.27953E-01 rms(prec ) = 0.30778E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8186 5.5253 2.9123 2.4792 1.4246 1.4246 1.7166 1.7166 1.3486 1.2194 1.1801 0.9434 0.9434 0.9489 0.8276 0.8276 0.8208 0.8208 0.6062 0.0579 0.5434 0.5223 0.5223 0.4145 0.4145 0.4463 0.4463 0.3976 0.1276 0.3558 0.2106 0.2106 0.1609 0.1710 0.1830 0.1933 0.1996 0.3286 0.2316 0.2599 0.2832 0.2800 0.2800 0.2733 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1320.75068652 Ewald energy TEWEN = 350198.40312294 -Hartree energ DENC = -400163.44272439 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.99307135 PAW double counting = 61664.76044720 -60042.99655558 entropy T*S EENTRO = 0.00111481 eigenvalues EBANDS = -2451.23591960 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.81612345 eV energy without entropy = -417.81723826 energy(sigma->0) = -417.81649505 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 94) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9936 total energy-change (2. order) :-0.2058394E-02 (-0.1706092E-04) number of electron 674.0000009 magnetization 0.0456805 augmentation part 200.1786825 magnetization 0.0241770 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 -0.311252 electrons x Angstroem Tr[quadrupol] -14406.504424 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002834 eV added-field ion interaction -32.405972 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25212E-01 rms(broyden)= 0.25212E-01 rms(prec ) = 0.28600E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8312 5.5468 2.9464 2.4740 1.8989 1.8989 1.5455 1.5455 1.3688 1.2282 1.1444 0.9986 0.9986 0.8831 0.8831 0.9168 0.8963 0.8003 0.0519 0.6295 0.6083 0.4379 0.4379 0.5202 0.5202 0.4670 0.4670 0.4415 0.1302 0.1883 0.1883 0.3567 0.3424 0.1599 0.1720 0.1792 0.1975 0.1975 0.2377 0.2935 0.2935 0.2791 0.2791 0.2623 0.2592 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1321.24341913 Ewald energy TEWEN = 350198.40312294 -Hartree energ DENC = -400161.91042458 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.99606385 PAW double counting = 61665.54803794 -60043.78453964 entropy T*S EENTRO = 0.00110820 eigenvalues EBANDS = -2453.26560299 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.81818184 eV energy without entropy = -417.81929004 energy(sigma->0) = -417.81855124 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 95) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8682 total energy-change (2. order) :-0.7918594E-03 (-0.8209938E-05) number of electron 674.0000009 magnetization 0.0399638 augmentation part 200.1795304 magnetization 0.0246324 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 -0.307277 electrons x Angstroem Tr[quadrupol] -14406.532901 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002762 eV added-field ion interaction -31.075383 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22882E-01 rms(broyden)= 0.22882E-01 rms(prec ) = 0.25524E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7747 3.6336 3.0842 2.3052 1.9380 1.7615 1.4632 1.0385 1.0385 1.1606 1.0143 1.0143 0.8861 0.8155 0.8155 0.8122 0.6643 0.6643 0.6475 0.0442 0.5171 0.5171 0.4400 0.4400 0.4088 0.1637 0.1637 0.1682 0.1773 0.1820 0.2049 0.2049 0.3392 0.3314 0.2470 0.3018 0.2906 0.2868 0.2626 0.2706 0.2706 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1322.57408009 Ewald energy TEWEN = 350198.40312294 -Hartree energ DENC = -400161.35181734 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.00079205 PAW double counting = 61666.26326011 -60044.49955183 entropy T*S EENTRO = 0.00112398 eigenvalues EBANDS = -2455.16061703 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.81897370 eV energy without entropy = -417.82009768 energy(sigma->0) = -417.81934836 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 96) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11733 total energy-change (2. order) : 0.1907001E-02 (-0.4431193E-04) number of electron 674.0000009 magnetization 0.0375425 augmentation part 200.1836628 magnetization 0.0201002 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.288200 electrons x Angstroem Tr[quadrupol] -14406.949916 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002430 eV added-field ion interaction -18.827466 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22158E-01 rms(broyden)= 0.22157E-01 rms(prec ) = 0.23777E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7730 3.6412 3.0932 2.3473 1.9856 1.7660 1.4639 1.0371 1.0371 1.1617 1.0446 1.0446 0.9986 0.8814 0.8814 0.6939 0.6939 0.6535 0.6535 0.0406 0.5329 0.5329 0.4660 0.4111 0.3723 0.3723 0.1622 0.1674 0.1674 0.1772 0.1823 0.1907 0.3418 0.3198 0.3198 0.2439 0.2439 0.2939 0.2820 0.2670 0.2670 0.2615 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.82232993 Ewald energy TEWEN = 350198.40312294 -Hartree energ DENC = -400157.60324134 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.00132948 PAW double counting = 61666.89534486 -60045.13498273 entropy T*S EENTRO = 0.00116087 eigenvalues EBANDS = -2471.15276402 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.81706670 eV energy without entropy = -417.81822757 energy(sigma->0) = -417.81745366 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 97) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9346 total energy-change (2. order) : 0.1269915E-02 (-0.1822761E-04) number of electron 674.0000009 magnetization 0.0214249 augmentation part 200.1843921 magnetization 0.0071300 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.282878 electrons x Angstroem Tr[quadrupol] -14407.155077 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002341 eV added-field ion interaction -13.415824 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18199E-01 rms(broyden)= 0.18198E-01 rms(prec ) = 0.20036E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7793 3.8263 3.1027 2.3433 2.0089 1.8385 1.5057 1.0286 1.0286 1.1839 1.1127 1.1127 0.9972 0.9460 0.8000 0.7393 0.7393 0.0443 0.6385 0.6385 0.5607 0.5607 0.4199 0.4199 0.4615 0.4140 0.3968 0.1618 0.1657 0.1698 0.1769 0.1823 0.2023 0.2023 0.3424 0.3424 0.2435 0.2615 0.2682 0.2682 0.2998 0.2814 0.2939 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.23405999 Ewald energy TEWEN = 350198.40312294 -Hartree energ DENC = -400156.20628104 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.00880573 PAW double counting = 61666.98042089 -60045.22038531 entropy T*S EENTRO = 0.00113796 eigenvalues EBANDS = -2477.96731126 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.81579679 eV energy without entropy = -417.81693475 energy(sigma->0) = -417.81617611 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 98) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7853 total energy-change (2. order) :-0.5920249E-03 (-0.7620529E-05) number of electron 674.0000009 magnetization 0.0095083 augmentation part 200.1855387 magnetization -0.0006713 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.278917 electrons x Angstroem Tr[quadrupol] -14406.752361 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002276 eV added-field ion interaction -19.885435 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16074E-01 rms(broyden)= 0.16074E-01 rms(prec ) = 0.18046E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7846 3.8503 3.0745 2.3616 2.0260 1.7696 1.7696 1.2939 1.0102 1.0102 1.1582 1.0150 1.0150 1.0254 0.8081 0.8081 0.7214 0.0373 0.5563 0.5563 0.6322 0.6322 0.5554 0.5554 0.4928 0.4237 0.4111 0.1612 0.1641 0.1722 0.1767 0.1829 0.1953 0.3426 0.3426 0.2237 0.2495 0.2629 0.2629 0.2610 0.2990 0.2990 0.2822 0.2886 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.76451454 Ewald energy TEWEN = 350198.40312294 -Hartree energ DENC = -400154.90378450 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.01227898 PAW double counting = 61667.52655126 -60045.76843777 entropy T*S EENTRO = 0.00112362 eigenvalues EBANDS = -2472.80239119 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.81638881 eV energy without entropy = -417.81751243 energy(sigma->0) = -417.81676335 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 99) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7449 total energy-change (2. order) :-0.4936587E-03 (-0.5043608E-05) number of electron 674.0000009 magnetization 0.0041319 augmentation part 200.1866432 magnetization -0.0028820 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.274866 electrons x Angstroem Tr[quadrupol] -14406.541382 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002210 eV added-field ion interaction -22.876952 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14217E-01 rms(broyden)= 0.14217E-01 rms(prec ) = 0.15874E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8030 3.8487 2.9648 2.2563 2.1829 2.1829 1.9175 1.3479 1.3479 0.9958 0.9958 1.1765 1.0178 1.0178 0.8831 0.7938 0.7738 0.7264 0.7264 0.6489 0.6489 0.0336 0.5323 0.5323 0.4904 0.4181 0.4011 0.1613 0.1613 0.1684 0.1764 0.1823 0.1940 0.1940 0.3508 0.3508 0.3202 0.2502 0.2616 0.2665 0.2665 0.2807 0.2962 0.2962 0.2912 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.77306352 Ewald energy TEWEN = 350198.40312294 -Hartree energ DENC = -400153.72801323 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.01464208 PAW double counting = 61667.88698176 -60046.13047749 entropy T*S EENTRO = 0.00113754 eigenvalues EBANDS = -2470.98797290 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.81688247 eV energy without entropy = -417.81802001 energy(sigma->0) = -417.81726165 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 100) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8486 total energy-change (2. order) : 0.6650700E-04 (-0.9933387E-05) number of electron 674.0000009 magnetization -0.0270355 augmentation part 200.1885663 magnetization -0.0315261 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.265933 electrons x Angstroem Tr[quadrupol] -14406.429780 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002069 eV added-field ion interaction -22.926983 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11741E-01 rms(broyden)= 0.11740E-01 rms(prec ) = 0.12778E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7904 3.5356 2.8255 2.3312 1.8762 1.8762 1.3292 1.3292 1.2598 1.2306 0.8821 0.8821 0.9508 0.9508 0.7996 0.7996 0.7715 0.6701 0.6701 0.6061 0.6061 0.0331 0.4823 0.4823 0.4033 0.3605 0.3605 0.1626 0.1698 0.1749 0.1857 0.1857 0.1917 0.3252 0.2611 0.2611 0.2979 0.2651 0.2688 0.2818 0.2818 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.72317308 Ewald energy TEWEN = 350198.40312294 -Hartree energ DENC = -400151.62171086 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.01829428 PAW double counting = 61668.48726783 -60046.73310971 entropy T*S EENTRO = 0.00115437 eigenvalues EBANDS = -2473.04564121 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.81681596 eV energy without entropy = -417.81797033 energy(sigma->0) = -417.81720075 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 101) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13596 total energy-change (2. order) : 0.1620815E-03 (-0.1839572E-03) number of electron 674.0000009 magnetization -0.0138649 augmentation part 200.1963810 magnetization -0.0066144 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 -0.228476 electrons x Angstroem Tr[quadrupol] -14406.011671 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001527 eV added-field ion interaction -21.742733 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58282E-02 rms(broyden)= 0.58184E-02 rms(prec ) = 0.81625E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8005 4.0011 2.8097 2.4004 1.8974 1.8974 1.3316 1.3316 1.2617 1.2213 0.8367 0.8367 1.0197 1.0197 0.8333 0.8333 0.7775 0.7775 0.0330 0.6387 0.6387 0.6229 0.5397 0.4688 0.4181 0.3750 0.3693 0.1629 0.1692 0.1725 0.1835 0.1855 0.1920 0.3304 0.3209 0.2605 0.2605 0.2946 0.2821 0.2821 0.2680 0.2649 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.90796559 Ewald energy TEWEN = 350198.40312294 -Hartree energ DENC = -400142.57554981 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.03608185 PAW double counting = 61670.43832983 -60048.69323111 entropy T*S EENTRO = 0.00117816 eigenvalues EBANDS = -2483.28518464 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.81665388 eV energy without entropy = -417.81783204 energy(sigma->0) = -417.81704660 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 102) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8365 total energy-change (2. order) :-0.1287580E-02 (-0.5088744E-05) number of electron 674.0000009 magnetization -0.0075785 augmentation part 200.1964927 magnetization -0.0039098 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.231036 electrons x Angstroem Tr[quadrupol] -14406.405842 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001562 eV added-field ion interaction -13.025139 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29745E-02 rms(broyden)= 0.29729E-02 rms(prec ) = 0.35944E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8102 4.2793 2.8103 2.4040 1.9555 1.9555 1.3789 1.3789 1.2989 1.2989 1.1229 0.8788 0.8788 0.8931 0.8931 0.8777 0.7948 0.7948 0.6400 0.6400 0.0303 0.6043 0.5734 0.4566 0.4566 0.3978 0.3716 0.3562 0.1629 0.1691 0.1720 0.1850 0.1850 0.1903 0.3336 0.3083 0.2604 0.2604 0.2858 0.2820 0.2820 0.2655 0.2655 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.62552526 Ewald energy TEWEN = 350198.40312294 -Hartree energ DENC = -400141.28695657 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.03143106 PAW double counting = 61670.47443013 -60048.72834851 entropy T*S EENTRO = 0.00113666 eigenvalues EBANDS = -2493.28891574 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.81794146 eV energy without entropy = -417.81907812 energy(sigma->0) = -417.81832035 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 103) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7233 total energy-change (2. order) :-0.4550920E-03 (-0.2483826E-05) number of electron 674.0000009 magnetization 0.0021503 augmentation part 200.1968876 magnetization 0.0048213 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.224181 electrons x Angstroem Tr[quadrupol] -14406.105246 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001470 eV added-field ion interaction -17.989662 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31160E-02 rms(broyden)= 0.31152E-02 rms(prec ) = 0.43206E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8371 5.2234 2.8105 2.3833 1.9314 1.9314 1.8487 1.3460 1.3460 1.3134 1.1328 0.8634 0.8634 0.9696 0.9696 0.8041 0.7442 0.7442 0.7740 0.6436 0.6436 0.0298 0.6025 0.5511 0.4771 0.4086 0.3680 0.3680 0.1629 0.1685 0.1716 0.1801 0.1860 0.1903 0.3313 0.3173 0.3038 0.2595 0.2595 0.2897 0.2832 0.2613 0.2681 0.2725 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.66109324 Ewald energy TEWEN = 350198.40312294 -Hartree energ DENC = -400140.43981350 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.02973365 PAW double counting = 61670.28001196 -60048.53185262 entropy T*S EENTRO = 0.00114624 eigenvalues EBANDS = -2489.17247176 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.81839655 eV energy without entropy = -417.81954280 energy(sigma->0) = -417.81877863 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 104) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7050 total energy-change (2. order) :-0.3279816E-03 (-0.1915840E-05) number of electron 674.0000009 magnetization 0.0042395 augmentation part 200.1970145 magnetization 0.0048900 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.218555 electrons x Angstroem Tr[quadrupol] -14405.944308 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001397 eV added-field ion interaction -20.146488 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51796E-02 rms(broyden)= 0.51793E-02 rms(prec ) = 0.76628E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8465 5.6018 2.8335 2.4144 2.0230 2.0230 1.8467 1.4248 1.4248 1.3023 1.1271 0.8807 0.8807 0.9727 0.9727 0.7966 0.7966 0.7382 0.7382 0.6718 0.6718 0.0251 0.5966 0.5738 0.4695 0.4117 0.4117 0.3683 0.3683 0.1630 0.1693 0.1716 0.1779 0.1859 0.1895 0.3334 0.3116 0.2964 0.2913 0.2817 0.2584 0.2584 0.2561 0.2667 0.2667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.50433981 Ewald energy TEWEN = 350198.40312294 -Hartree energ DENC = -400139.51205730 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.02790834 PAW double counting = 61670.16855094 -60048.41774034 entropy T*S EENTRO = 0.00117278 eigenvalues EBANDS = -2487.94465501 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.81872453 eV energy without entropy = -417.81989731 energy(sigma->0) = -417.81911546 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 105) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6326 total energy-change (2. order) :-0.1655933E-03 (-0.6528680E-06) number of electron 674.0000009 magnetization 0.0032418 augmentation part 200.1969922 magnetization 0.0031704 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 -0.217811 electrons x Angstroem Tr[quadrupol] -14405.896038 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001388 eV added-field ion interaction -20.727812 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33857E-02 rms(broyden)= 0.33855E-02 rms(prec ) = 0.50467E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8378 5.0107 2.9709 2.2781 2.0459 1.7428 1.3510 1.3510 1.1652 1.1652 1.2631 0.9760 0.9760 0.8680 0.8680 0.7862 0.7862 0.6839 0.0273 0.5925 0.5619 0.5619 0.4908 0.4406 0.3799 0.3799 0.1712 0.1712 0.1802 0.1886 0.1934 0.2018 0.3592 0.3302 0.3190 0.2974 0.2974 0.2655 0.2688 0.2726 0.2726 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.92302570 Ewald energy TEWEN = 350198.40312294 -Hartree energ DENC = -400139.16104510 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.02641009 PAW double counting = 61670.06730548 -60048.31541369 entropy T*S EENTRO = 0.00115600 eigenvalues EBANDS = -2487.71408487 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.81889013 eV energy without entropy = -417.82004612 energy(sigma->0) = -417.81927546 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 106) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5704 total energy-change (2. order) : 0.4671205E-04 (-0.3245749E-06) number of electron 674.0000009 magnetization 0.0046831 augmentation part 200.1968707 magnetization 0.0046814 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 -0.218178 electrons x Angstroem Tr[quadrupol] -14405.861795 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001393 eV added-field ion interaction -21.413679 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22001E-02 rms(broyden)= 0.21998E-02 rms(prec ) = 0.31781E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8443 5.2853 2.9303 2.1907 2.1907 1.7802 1.4513 1.4513 1.2848 1.2234 1.2234 0.9436 0.9436 0.8936 0.8936 0.7994 0.7994 0.0236 0.6896 0.5712 0.5712 0.5701 0.5102 0.4608 0.4225 0.4225 0.1702 0.1702 0.1797 0.1871 0.1941 0.1996 0.3567 0.2622 0.2622 0.2697 0.2736 0.2937 0.3305 0.3126 0.3126 0.3166 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.23715421 Ewald energy TEWEN = 350198.40312294 -Hartree energ DENC = -400139.19490320 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.02610975 PAW double counting = 61669.99208197 -60048.24055733 entropy T*S EENTRO = 0.00115449 eigenvalues EBANDS = -2486.99363955 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.81884342 eV energy without entropy = -417.81999790 energy(sigma->0) = -417.81922824 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 107) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6248 total energy-change (2. order) :-0.4921056E-04 (-0.6703042E-06) number of electron 674.0000009 magnetization 0.0041619 augmentation part 200.1968916 magnetization 0.0038321 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 -0.217831 electrons x Angstroem Tr[quadrupol] -14405.851619 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001388 eV added-field ion interaction -21.379640 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75224E-03 rms(broyden)= 0.75138E-03 rms(prec ) = 0.10584E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8590 5.5962 2.8494 2.1616 2.1616 2.1900 1.8196 1.4382 1.2203 1.2203 1.2212 0.9103 0.9103 0.9786 0.9786 0.8994 0.0144 0.7181 0.6639 0.6639 0.5734 0.5734 0.5727 0.4732 0.4362 0.4201 0.1700 0.1700 0.1798 0.1873 0.1924 0.1996 0.3795 0.3484 0.2602 0.2602 0.2695 0.2727 0.2810 0.2902 0.3236 0.3172 0.3094 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.27119689 Ewald energy TEWEN = 350198.40312294 -Hartree energ DENC = -400138.94581402 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.02517287 PAW double counting = 61670.02139794 -60048.26922568 entropy T*S EENTRO = 0.00114134 eigenvalues EBANDS = -2487.27651821 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.81889263 eV energy without entropy = -417.82003396 energy(sigma->0) = -417.81927307 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 108) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4918 total energy-change (2. order) :-0.7806705E-04 (-0.3040464E-06) number of electron 674.0000009 magnetization 0.0030929 augmentation part 200.1969495 magnetization 0.0029431 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 -0.217453 electrons x Angstroem Tr[quadrupol] -14405.847633 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001383 eV added-field ion interaction -21.342523 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56863E-03 rms(broyden)= 0.56778E-03 rms(prec ) = 0.64794E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8696 5.9490 2.8671 2.2695 2.2695 2.2828 1.7831 1.4144 1.2198 1.2198 1.2386 1.1717 0.9191 0.9191 0.9121 0.9121 0.7143 0.7143 0.7113 0.0141 0.6049 0.5655 0.5655 0.4689 0.4689 0.4135 0.4135 0.1700 0.1700 0.1799 0.1873 0.1974 0.1924 0.3627 0.3399 0.3288 0.2928 0.2608 0.2608 0.2659 0.2744 0.2744 0.3142 0.3180 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.30831904 Ewald energy TEWEN = 350198.40312294 -Hartree energ DENC = -400138.78488719 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.02456368 PAW double counting = 61670.07957495 -60048.32727412 entropy T*S EENTRO = 0.00114245 eigenvalues EBANDS = -2487.47416575 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.81897069 eV energy without entropy = -417.82011315 energy(sigma->0) = -417.81935151 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 109) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3897 total energy-change (2. order) :-0.1208778E-03 (-0.1317481E-06) number of electron 674.0000009 magnetization 0.0021644 augmentation part 200.1969548 magnetization 0.0020863 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 -0.217230 electrons x Angstroem Tr[quadrupol] -14405.845061 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001381 eV added-field ion interaction -21.320613 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32689E-03 rms(broyden)= 0.32568E-03 rms(prec ) = 0.38437E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8757 6.1269 2.9222 2.3217 2.3217 2.3101 1.6657 1.4870 1.4019 1.4019 1.2916 1.1129 0.9381 0.9381 0.8611 0.8611 0.7473 0.7473 0.7154 0.0151 0.6201 0.5846 0.5846 0.4962 0.4962 0.4241 0.4241 0.3815 0.1699 0.1699 0.1798 0.1873 0.1965 0.1921 0.3477 0.3292 0.3292 0.3186 0.2968 0.2580 0.2580 0.2838 0.2802 0.2660 0.2710 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.33023202 Ewald energy TEWEN = 350198.40312294 -Hartree energ DENC = -400138.67410190 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.02410343 PAW double counting = 61670.13758109 -60048.38552814 entropy T*S EENTRO = 0.00114196 eigenvalues EBANDS = -2487.60627628 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.81909157 eV energy without entropy = -417.82023354 energy(sigma->0) = -417.81947223 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 110) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3833 total energy-change (2. order) :-0.8018996E-04 (-0.1033191E-06) number of electron 674.0000009 magnetization 0.0020467 augmentation part 200.1969237 magnetization 0.0020390 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 -0.217020 electrons x Angstroem Tr[quadrupol] -14405.842815 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001378 eV added-field ion interaction -21.300062 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16392E-03 rms(broyden)= 0.16146E-03 rms(prec ) = 0.17899E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8469 5.4163 2.2831 2.2831 2.1251 1.8578 1.5618 1.4048 1.3415 1.2139 1.1854 1.0196 0.9210 0.9210 0.8849 0.0116 0.7628 0.6953 0.6953 0.6154 0.6154 0.5020 0.4881 0.4718 0.3920 0.1746 0.1842 0.1842 0.1939 0.1989 0.3559 0.3332 0.3332 0.3173 0.3099 0.2955 0.2628 0.2628 0.2606 0.2666 0.2719 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.35078563 Ewald energy TEWEN = 350198.40312294 -Hartree energ DENC = -400138.58129508 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.02374723 PAW double counting = 61670.20029371 -60048.44846014 entropy T*S EENTRO = 0.00113929 eigenvalues EBANDS = -2487.71913867 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.81917176 eV energy without entropy = -417.82031105 energy(sigma->0) = -417.81955152 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 111) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3230 total energy-change (2. order) :-0.5357476E-04 (-0.5508393E-07) number of electron 674.0000009 magnetization 0.0012523 augmentation part 200.1969189 magnetization 0.0012311 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 -0.216731 electrons x Angstroem Tr[quadrupol] -14405.841796 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001374 eV added-field ion interaction -21.271683 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17761E-03 rms(broyden)= 0.17542E-03 rms(prec ) = 0.19626E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8520 5.4505 2.5344 2.5344 2.1543 1.9043 1.5610 1.4057 1.3493 1.2139 1.1873 1.0167 0.9297 0.9297 0.8960 0.0119 0.7523 0.7046 0.7046 0.6312 0.6312 0.5054 0.4878 0.4722 0.4120 0.3863 0.1738 0.1830 0.1830 0.1926 0.2004 0.3415 0.3296 0.3296 0.3161 0.3053 0.2958 0.2510 0.2638 0.2638 0.2704 0.2662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.37916791 Ewald energy TEWEN = 350198.40312294 -Hartree energ DENC = -400138.51130150 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.02360200 PAW double counting = 61670.25176163 -60048.50003738 entropy T*S EENTRO = 0.00114058 eigenvalues EBANDS = -2487.81731483 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.81922534 eV energy without entropy = -417.82036591 energy(sigma->0) = -417.81960553 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 112) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3152 total energy-change (2. order) :-0.5136093E-04 (-0.4337129E-07) number of electron 674.0000009 magnetization 0.0002987 augmentation part 200.1969256 magnetization 0.0003672 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 -0.216705 electrons x Angstroem Tr[quadrupol] -14405.873717 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001374 eV added-field ion interaction -20.622520 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15221E-03 rms(broyden)= 0.14965E-03 rms(prec ) = 0.16915E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8616 5.4267 3.0226 2.6614 2.1524 1.9439 1.5564 1.4560 1.3552 1.2083 1.1837 0.9986 0.9986 0.9933 0.9197 0.7654 0.7266 0.6893 0.6893 0.0129 0.5911 0.5911 0.5145 0.4603 0.4773 0.3925 0.1728 0.1808 0.1832 0.1926 0.1974 0.2014 0.3454 0.3327 0.3327 0.3167 0.3056 0.2561 0.2648 0.2648 0.2969 0.2872 0.2709 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.02833133 Ewald energy TEWEN = 350198.40312294 -Hartree energ DENC = -400138.45342727 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.02342981 PAW double counting = 61670.28807832 -60048.53639413 entropy T*S EENTRO = 0.00113960 eigenvalues EBANDS = -2488.52419061 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.81927670 eV energy without entropy = -417.82041629 energy(sigma->0) = -417.81965656 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 113) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5136 total energy-change (2. order) :-0.5985118E-04 (-0.1841008E-06) number of electron 674.0000009 magnetization 0.0006078 augmentation part 200.1968656 magnetization 0.0008068 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.218394 electrons x Angstroem Tr[quadrupol] -14406.465028 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001395 eV added-field ion interaction -9.054388 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15438E-02 rms(broyden)= 0.15435E-02 rms(prec ) = 0.22878E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8724 5.4154 3.1828 2.6968 2.2632 1.8885 1.5902 1.5286 1.4395 1.3447 1.1739 1.0832 0.9903 0.9903 0.9162 0.9162 0.7784 0.0133 0.6878 0.6878 0.6567 0.5474 0.5261 0.5261 0.4774 0.4299 0.3863 0.1722 0.1798 0.1814 0.1872 0.1933 0.1997 0.3445 0.3326 0.3326 0.3135 0.3045 0.2966 0.2545 0.2827 0.2649 0.2649 0.2709 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.59644199 Ewald energy TEWEN = 350198.40312294 -Hartree energ DENC = -400138.39372022 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.02325075 PAW double counting = 61670.31615265 -60048.56446900 entropy T*S EENTRO = 0.00113050 eigenvalues EBANDS = -2500.15187948 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.81933655 eV energy without entropy = -417.82046705 energy(sigma->0) = -417.81971338 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 114) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2740 total energy-change (2. order) :-0.1662871E-04 (-0.2023463E-07) number of electron 674.0000009 magnetization 0.0006217 augmentation part 200.1969054 magnetization 0.0008082 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.217202 electrons x Angstroem Tr[quadrupol] -14406.170586 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001380 eV added-field ion interaction -14.837394 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19597E-03 rms(broyden)= 0.19366E-03 rms(prec ) = 0.27877E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8725 5.4074 3.4109 2.7228 2.3778 1.7803 1.5895 1.5399 1.5399 1.3364 1.1939 1.1504 1.0257 1.0257 0.9282 0.8803 0.8021 0.0047 0.6872 0.6872 0.6609 0.5525 0.5525 0.5330 0.4755 0.4302 0.1713 0.1780 0.1821 0.1821 0.1925 0.2006 0.3854 0.3587 0.3334 0.3334 0.3308 0.3142 0.3044 0.2950 0.2545 0.2645 0.2645 0.2811 0.2707 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.81345093 Ewald energy TEWEN = 350198.40312294 -Hartree energ DENC = -400138.40585601 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.02331248 PAW double counting = 61670.32183570 -60048.57012730 entropy T*S EENTRO = 0.00113962 eigenvalues EBANDS = -2494.35686485 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.81935318 eV energy without entropy = -417.82049279 energy(sigma->0) = -417.81973305 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 115) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2758 total energy-change (2. order) :-0.2958974E-04 (-0.2036905E-07) number of electron 674.0000009 magnetization 0.0009615 augmentation part 200.1968944 magnetization 0.0011317 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.217840 electrons x Angstroem Tr[quadrupol] -14406.598337 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001388 eV added-field ion interaction -6.431592 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57081E-03 rms(broyden)= 0.57013E-03 rms(prec ) = 0.83994E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8722 5.2500 3.0835 2.3417 2.0866 1.9437 1.5497 1.5497 1.3611 1.2291 1.2291 1.1587 0.9629 0.9629 0.8424 0.8424 0.0065 0.6666 0.6666 0.5386 0.5575 0.4743 0.4608 0.4446 0.3944 0.1786 0.1786 0.1872 0.2057 0.2094 0.3607 0.3461 0.3461 0.2427 0.3234 0.3123 0.2982 0.2889 0.2638 0.2717 0.2717 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.21924465 Ewald energy TEWEN = 350198.40312294 -Hartree energ DENC = -400138.38967096 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.02323114 PAW double counting = 61670.32537367 -60048.57363817 entropy T*S EENTRO = 0.00113681 eigenvalues EBANDS = -2502.77881618 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.81938277 eV energy without entropy = -417.82051958 energy(sigma->0) = -417.81976170 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 116) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2688 total energy-change (2. order) :-0.2774977E-04 (-0.1895604E-07) number of electron 674.0000009 magnetization 0.0008487 augmentation part 200.1969182 magnetization 0.0008455 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.217637 electrons x Angstroem Tr[quadrupol] -14406.827030 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001386 eV added-field ion interaction -1.880168 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29466E-03 rms(broyden)= 0.29333E-03 rms(prec ) = 0.42955E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9011 5.7544 3.5271 2.3414 2.1621 2.1621 1.5019 1.5019 1.5491 1.2675 1.2154 1.1958 0.9779 0.9779 0.8784 0.8784 0.0059 0.6724 0.6724 0.5988 0.5515 0.5001 0.5001 0.4862 0.4304 0.3984 0.1731 0.1798 0.1872 0.2020 0.2122 0.3506 0.3506 0.2426 0.3253 0.3106 0.3048 0.3048 0.2638 0.2717 0.2717 0.2859 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.77067181 Ewald energy TEWEN = 350198.40312294 -Hartree energ DENC = -400138.34936062 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.02307580 PAW double counting = 61670.32542883 -60048.57366692 entropy T*S EENTRO = 0.00113863 eigenvalues EBANDS = -2507.37045429 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.81941052 eV energy without entropy = -417.82054914 energy(sigma->0) = -417.81979006 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 117) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3860 total energy-change (2. order) :-0.2873454E-04 (-0.8120591E-07) number of electron 674.0000009 magnetization 0.0007432 augmentation part 200.1969553 magnetization 0.0007175 DIPCOR: dipole corrections for dipol direction 3 min pos 242, dipolmoment 0.000000 0.000000 -0.217011 electrons x Angstroem Tr[quadrupol] -14406.956860 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001378 eV added-field ion interaction 0.715152 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32855E-03 rms(broyden)= 0.32731E-03 rms(prec ) = 0.49171E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9119 6.1035 3.7198 2.3659 2.2936 2.0775 1.5774 1.5774 1.5208 1.3019 1.1840 1.1840 1.0156 0.9395 0.9395 0.9002 0.8061 0.0059 0.6733 0.6733 0.5480 0.5480 0.4844 0.4844 0.4312 0.3941 0.1732 0.1798 0.1876 0.2012 0.2109 0.3649 0.3460 0.2438 0.3364 0.3111 0.3111 0.3108 0.2664 0.2664 0.2718 0.2773 0.2918 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.36600002 Ewald energy TEWEN = 350198.40312294 -Hartree energ DENC = -400138.31209869 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.02295298 PAW double counting = 61670.32639455 -60048.57459115 entropy T*S EENTRO = 0.00114187 eigenvalues EBANDS = -2510.00299508 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.81943925 eV energy without entropy = -417.82058112 energy(sigma->0) = -417.81981987 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 118) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2789 total energy-change (2. order) :-0.1027473E-04 (-0.2343384E-07) number of electron 674.0000009 magnetization 0.0004806 augmentation part 200.1969632 magnetization 0.0004574 DIPCOR: dipole corrections for dipol direction 3 min pos 241, dipolmoment 0.000000 0.000000 -0.216716 electrons x Angstroem Tr[quadrupol] -14406.988697 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001374 eV added-field ion interaction 1.360783 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48345E-03 rms(broyden)= 0.48265E-03 rms(prec ) = 0.72551E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9199 6.0896 4.1617 2.3624 2.1828 1.8957 1.8957 1.6812 1.5316 1.3242 1.1905 1.1905 1.1570 0.9431 0.9431 0.8935 0.8199 0.0071 0.6669 0.6669 0.5814 0.5814 0.5125 0.4680 0.4557 0.4557 0.3982 0.1738 0.1794 0.1849 0.1991 0.2108 0.3648 0.2281 0.3413 0.2574 0.3205 0.3119 0.3119 0.2721 0.2721 0.2971 0.2935 0.2793 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.01163454 Ewald energy TEWEN = 350198.40312294 -Hartree energ DENC = -400138.29103921 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.02289120 PAW double counting = 61670.32426950 -60048.57242726 entropy T*S EENTRO = 0.00114342 eigenvalues EBANDS = -2510.66967796 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.81944953 eV energy without entropy = -417.82059295 energy(sigma->0) = -417.81983067 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 119) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2283 total energy-change (2. order) :-0.4934562E-05 (-0.6887073E-08) number of electron 674.0000009 magnetization 0.0004806 augmentation part 200.1969632 magnetization 0.0004574 DIPCOR: dipole corrections for dipol direction 3 min pos 240, dipolmoment 0.000000 0.000000 -0.216659 electrons x Angstroem Tr[quadrupol] -14407.021061 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001373 eV added-field ion interaction 2.006855 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.65770703 Ewald energy TEWEN = 350198.40312294 -Hartree energ DENC = -400138.28248924 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.02286865 PAW double counting = 61670.32674136 -60048.57490663 entropy T*S EENTRO = 0.00114245 eigenvalues EBANDS = -2511.32427434 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.81945446 eV energy without entropy = -417.82059691 energy(sigma->0) = -417.81983528 -------------------------------------------------------------------------------------------------------- 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 -73.8089 2 -73.8025 3 -73.8160 4 -73.7955 5 -73.8149 6 -73.7877 7 -73.8059 8 -73.8118 9 -73.7846 10 -73.8020 11 -73.7981 12 -73.8020 13 -73.7893 14 -73.7899 15 -73.8049 16 -73.7967 17 -74.3193 18 -74.3200 19 -74.3282 20 -74.3154 21 -74.3136 22 -74.3201 23 -74.3185 24 -74.3033 25 -74.3243 26 -74.3304 27 -74.3112 28 -74.3000 29 -74.3320 30 -74.3207 31 -74.2932 32 -74.3290 33 -74.3327 34 -74.2965 35 -74.3415 36 -74.3166 37 -74.2996 38 -74.3139 39 -74.3134 40 -74.3076 41 -74.3191 42 -74.3302 43 -74.3312 44 -74.3122 45 -74.3124 46 -74.3181 47 -74.3188 48 -74.3049 49 -73.9717 50 -73.7678 51 -73.9663 52 -73.7797 53 -73.8087 54 -73.8224 55 -73.8102 56 -73.8282 57 -73.7797 58 -73.8013 59 -73.8133 60 -73.8118 61 -73.8358 62 -73.7974 63 -73.8374 64 -73.8273 65 -40.9426 66 -40.5986 67 -39.9544 68 -40.3387 69 -77.4676 70 -76.8334 71 -76.7560 72 -76.7057 73 -94.9833 E-fermi : -0.1572 XC(G=0): -5.1588 alpha+bet : -5.3808 Fermi energy: -0.1572249997 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.5171 1.00000 2 -21.9529 1.00000 3 -21.2705 1.00000 4 -21.0888 1.00000 5 -10.6520 1.00000 6 -9.7419 1.00000 7 -9.6686 1.00000 8 -9.0956 1.00000 9 -8.3891 1.00000 10 -7.9110 1.00000 11 -7.9057 1.00000 12 -7.9019 1.00000 13 -7.8995 1.00000 14 -7.8959 1.00000 15 -7.8916 1.00000 16 -7.3079 1.00000 17 -7.2389 1.00000 18 -7.2188 1.00000 19 -6.9750 1.00000 20 -6.9727 1.00000 21 -6.9697 1.00000 22 -6.8371 1.00000 23 -6.8305 1.00000 24 -6.8296 1.00000 25 -6.8275 1.00000 26 -6.8241 1.00000 27 -6.8192 1.00000 28 -6.8119 1.00000 29 -6.8100 1.00000 30 -6.8087 1.00000 31 -6.7686 1.00000 32 -6.7481 1.00000 33 -6.5075 1.00000 34 -6.3696 1.00000 35 -6.3653 1.00000 36 -6.3592 1.00000 37 -6.0830 1.00000 38 -6.0761 1.00000 39 -6.0714 1.00000 40 -6.0691 1.00000 41 -6.0672 1.00000 42 -6.0628 1.00000 43 -6.0626 1.00000 44 -6.0619 1.00000 45 -6.0565 1.00000 46 -6.0529 1.00000 47 -6.0521 1.00000 48 -6.0506 1.00000 49 -6.0474 1.00000 50 -6.0457 1.00000 51 -6.0437 1.00000 52 -5.9730 1.00000 53 -5.9685 1.00000 54 -5.9669 1.00000 55 -5.9093 1.00000 56 -5.9019 1.00000 57 -5.8966 1.00000 58 -5.8910 1.00000 59 -5.8908 1.00000 60 -5.8858 1.00000 61 -5.7386 1.00000 62 -5.7269 1.00000 63 -5.7144 1.00000 64 -5.7110 1.00000 65 -5.7080 1.00000 66 -5.7042 1.00000 67 -5.5903 1.00000 68 -5.5825 1.00000 69 -5.5772 1.00000 70 -5.5742 1.00000 71 -5.5710 1.00000 72 -5.5684 1.00000 73 -5.4439 1.00000 74 -5.2446 1.00000 75 -5.2324 1.00000 76 -5.2320 1.00000 77 -5.2268 1.00000 78 -5.2260 1.00000 79 -5.2205 1.00000 80 -5.1590 1.00000 81 -5.1379 1.00000 82 -5.1347 1.00000 83 -5.1069 1.00000 84 -5.0693 1.00000 85 -5.0670 1.00000 86 -5.0655 1.00000 87 -5.0599 1.00000 88 -5.0364 1.00000 89 -5.0328 1.00000 90 -5.0327 1.00000 91 -5.0261 1.00000 92 -5.0245 1.00000 93 -5.0193 1.00000 94 -5.0146 1.00000 95 -4.7996 1.00000 96 -4.6571 1.00000 97 -4.6235 1.00000 98 -4.6207 1.00000 99 -4.6183 1.00000 100 -4.6060 1.00000 101 -4.5982 1.00000 102 -4.5764 1.00000 103 -4.5702 1.00000 104 -4.5688 1.00000 105 -4.5659 1.00000 106 -4.5612 1.00000 107 -4.5550 1.00000 108 -4.5525 1.00000 109 -4.5508 1.00000 110 -4.5500 1.00000 111 -4.5423 1.00000 112 -4.5348 1.00000 113 -4.4989 1.00000 114 -4.4358 1.00000 115 -4.4267 1.00000 116 -4.4244 1.00000 117 -4.4169 1.00000 118 -4.4165 1.00000 119 -4.3617 1.00000 120 -4.2834 1.00000 121 -4.1524 1.00000 122 -4.1472 1.00000 123 -4.1408 1.00000 124 -4.1368 1.00000 125 -4.1307 1.00000 126 -4.1257 1.00000 127 -4.1215 1.00000 128 -4.1175 1.00000 129 -4.0772 1.00000 130 -4.0579 1.00000 131 -4.0545 1.00000 132 -4.0449 1.00000 133 -4.0271 1.00000 134 -4.0116 1.00000 135 -3.9880 1.00000 136 -3.9803 1.00000 137 -3.9728 1.00000 138 -3.9682 1.00000 139 -3.9657 1.00000 140 -3.9091 1.00000 141 -3.8541 1.00000 142 -3.8451 1.00000 143 -3.8367 1.00000 144 -3.8343 1.00000 145 -3.8316 1.00000 146 -3.8148 1.00000 147 -3.8103 1.00000 148 -3.8086 1.00000 149 -3.8021 1.00000 150 -3.6983 1.00000 151 -3.6969 1.00000 152 -3.6116 1.00000 153 -3.6033 1.00000 154 -3.6028 1.00000 155 -3.5986 1.00000 156 -3.5887 1.00000 157 -3.5808 1.00000 158 -3.5039 1.00000 159 -3.4948 1.00000 160 -3.4902 1.00000 161 -3.3839 1.00000 162 -3.3669 1.00000 163 -3.3549 1.00000 164 -3.3503 1.00000 165 -3.3489 1.00000 166 -3.3454 1.00000 167 -3.3336 1.00000 168 -3.2783 1.00000 169 -3.2695 1.00000 170 -3.2503 1.00000 171 -3.2491 1.00000 172 -3.2410 1.00000 173 -3.2348 1.00000 174 -3.2321 1.00000 175 -3.2225 1.00000 176 -3.1948 1.00000 177 -3.1808 1.00000 178 -3.1730 1.00000 179 -3.1620 1.00000 180 -3.1567 1.00000 181 -3.1543 1.00000 182 -3.1520 1.00000 183 -3.1500 1.00000 184 -3.1487 1.00000 185 -3.1466 1.00000 186 -3.1437 1.00000 187 -3.1416 1.00000 188 -3.1369 1.00000 189 -3.1286 1.00000 190 -3.1239 1.00000 191 -3.1203 1.00000 192 -3.1180 1.00000 193 -3.1105 1.00000 194 -3.1056 1.00000 195 -3.1009 1.00000 196 -3.0236 1.00000 197 -3.0204 1.00000 198 -3.0156 1.00000 199 -3.0090 1.00000 200 -3.0064 1.00000 201 -3.0014 1.00000 202 -2.9757 1.00000 203 -2.9628 1.00000 204 -2.9576 1.00000 205 -2.9387 1.00000 206 -2.9290 1.00000 207 -2.9217 1.00000 208 -2.8877 1.00000 209 -2.8556 1.00000 210 -2.8533 1.00000 211 -2.8448 1.00000 212 -2.8344 1.00000 213 -2.8324 1.00000 214 -2.8216 1.00000 215 -2.8156 1.00000 216 -2.8082 1.00000 217 -2.7253 1.00000 218 -2.6847 1.00000 219 -2.4430 1.00000 220 -2.4404 1.00000 221 -2.4370 1.00000 222 -2.4323 1.00000 223 -2.4261 1.00000 224 -2.4236 1.00000 225 -2.3874 1.00000 226 -2.3849 1.00000 227 -2.3803 1.00000 228 -2.3767 1.00000 229 -2.3755 1.00000 230 -2.3672 1.00000 231 -2.3181 1.00000 232 -2.3124 1.00000 233 -2.3076 1.00000 234 -2.2592 1.00000 235 -2.2486 1.00000 236 -2.2369 1.00000 237 -2.1737 1.00000 238 -2.1718 1.00000 239 -2.1679 1.00000 240 -2.1611 1.00000 241 -2.1586 1.00000 242 -2.1459 1.00000 243 -2.0974 1.00000 244 -2.0947 1.00000 245 -2.0898 1.00000 246 -2.0866 1.00000 247 -2.0501 1.00000 248 -1.9873 1.00000 249 -1.8094 1.00000 250 -1.7987 1.00000 251 -1.7964 1.00000 252 -1.7769 1.00000 253 -1.7735 1.00000 254 -1.7692 1.00000 255 -1.7307 1.00000 256 -1.7282 1.00000 257 -1.7263 1.00000 258 -1.7100 1.00000 259 -1.7077 1.00000 260 -1.7047 1.00000 261 -1.7000 1.00000 262 -1.6939 1.00000 263 -1.6729 1.00000 264 -1.6716 1.00000 265 -1.6667 1.00000 266 -1.6651 1.00000 267 -1.6586 1.00000 268 -1.6523 1.00000 269 -1.5095 1.00000 270 -1.4987 1.00000 271 -1.4976 1.00000 272 -1.4816 1.00000 273 -1.4773 1.00000 274 -1.4727 1.00000 275 -1.4492 1.00000 276 -1.4459 1.00000 277 -1.4301 1.00000 278 -1.4222 1.00000 279 -1.4136 1.00000 280 -1.3957 1.00000 281 -1.3796 1.00000 282 -1.3725 1.00000 283 -1.3693 1.00000 284 -1.3647 1.00000 285 -1.3374 1.00000 286 -1.3323 1.00000 287 -1.3037 1.00000 288 -1.2316 1.00000 289 -1.2232 1.00000 290 -1.2141 1.00000 291 -1.2085 1.00000 292 -1.2068 1.00000 293 -1.1993 1.00000 294 -1.1912 1.00000 295 -1.1067 1.00000 296 -1.1012 1.00000 297 -1.0952 1.00000 298 -0.9252 1.00000 299 -0.9207 1.00000 300 -0.8785 1.00000 301 -0.7151 1.00000 302 -0.7057 1.00000 303 -0.6979 1.00000 304 -0.6873 1.00000 305 -0.6842 1.00000 306 -0.6805 1.00000 307 -0.6291 1.00000 308 -0.6258 1.00000 309 -0.5926 1.00000 310 -0.5056 1.00000 311 -0.4951 1.00000 312 -0.4915 1.00000 313 -0.4855 1.00000 314 -0.4543 1.00000 315 -0.4309 1.00000 316 -0.3771 1.00000 317 -0.3617 1.00000 318 -0.3276 1.00001 319 -0.2938 1.00039 320 -0.2917 1.00048 321 -0.2865 1.00078 322 -0.1833 0.88148 323 -0.1822 0.86963 324 -0.1386 0.20729 325 -0.1318 0.12530 326 -0.1268 0.07612 327 -0.1211 0.03237 328 -0.1167 0.00730 329 -0.1133 -0.00750 330 -0.1121 -0.01194 331 -0.1073 -0.02489 332 -0.1062 -0.02720 333 -0.1041 -0.03040 334 -0.0950 -0.03540 335 -0.0844 -0.02958 336 -0.0478 -0.00414 337 -0.0467 -0.00382 338 -0.0456 -0.00352 339 0.0786 -0.00000 340 0.0938 -0.00000 341 0.0981 -0.00000 342 0.1046 -0.00000 343 0.1251 -0.00000 344 0.1279 -0.00000 345 0.1292 -0.00000 346 0.1373 -0.00000 347 0.1434 -0.00000 348 0.1447 -0.00000 349 0.1452 -0.00000 350 0.1496 -0.00000 351 0.1536 -0.00000 352 0.2024 -0.00000 353 0.2502 -0.00000 354 0.4180 -0.00000 355 0.4255 -0.00000 356 0.4324 -0.00000 357 0.4591 -0.00000 358 0.4595 -0.00000 359 0.4605 -0.00000 360 0.5280 -0.00000 361 0.7860 -0.00000 362 0.7903 -0.00000 363 0.8004 -0.00000 364 0.8435 -0.00000 365 1.9116 0.00000 366 1.9138 0.00000 367 1.9164 0.00000 368 1.9182 0.00000 369 1.9196 0.00000 370 1.9205 0.00000 371 2.1559 0.00000 372 2.1732 0.00000 373 2.1931 0.00000 374 2.2089 0.00000 375 2.2278 0.00000 376 2.2379 0.00000 377 2.2444 0.00000 378 2.2485 0.00000 379 2.3772 0.00000 380 2.4328 0.00000 381 2.4402 0.00000 382 2.4470 0.00000 383 2.4518 0.00000 384 2.4674 0.00000 385 2.4859 0.00000 386 2.5798 0.00000 387 2.5864 0.00000 388 2.6015 0.00000 389 2.9199 0.00000 390 2.9231 0.00000 391 2.9316 0.00000 392 3.5086 0.00000 393 3.5347 0.00000 394 3.5480 0.00000 395 3.5588 0.00000 396 3.6009 0.00000 397 3.6377 0.00000 398 4.2430 0.00000 399 4.3614 0.00000 400 4.4061 0.00000 401 4.5081 0.00000 402 4.5233 0.00000 403 4.6109 0.00000 404 4.7378 0.00000 405 4.9967 0.00000 406 5.2095 0.00000 407 5.2942 0.00000 408 5.3248 0.00000 409 5.3777 0.00000 410 5.3900 0.00000 411 5.4155 0.00000 412 5.4653 0.00000 413 5.4844 0.00000 414 5.5168 0.00000 415 5.7143 0.00000 416 5.8366 0.00000 417 5.9002 0.00000 418 5.9133 0.00000 419 5.9345 0.00000 420 5.9539 0.00000 421 6.0112 0.00000 422 6.0637 0.00000 423 6.1057 0.00000 424 6.2843 0.00000 425 6.3040 0.00000 426 6.3915 0.00000 427 6.4013 0.00000 428 6.4334 0.00000 429 6.5067 0.00000 430 6.5410 0.00000 431 6.6504 0.00000 432 6.7542 0.00000 433 6.8100 0.00000 434 6.8641 0.00000 435 6.8770 0.00000 436 6.9340 0.00000 437 6.9924 0.00000 438 7.0823 0.00000 439 7.1129 0.00000 440 7.1763 0.00000 441 7.2185 0.00000 442 7.2341 0.00000 443 7.2548 0.00000 444 7.3020 0.00000 445 7.3573 0.00000 446 7.4411 0.00000 447 7.4717 0.00000 448 7.5390 0.00000 k-point 2 : 0.3333 -0.0000 0.0000 band No. band energies occupation 1 -23.5170 1.00000 2 -21.9528 1.00000 3 -21.2704 1.00000 4 -21.0888 1.00000 5 -10.6519 1.00000 6 -9.6691 1.00000 7 -9.4978 1.00000 8 -9.0957 1.00000 9 -8.8177 1.00000 10 -8.2089 1.00000 11 -8.2052 1.00000 12 -8.1489 1.00000 13 -7.5140 1.00000 14 -7.3211 1.00000 15 -7.3163 1.00000 16 -7.2553 1.00000 17 -7.1865 1.00000 18 -7.0356 1.00000 19 -6.9945 1.00000 20 -6.9824 1.00000 21 -6.9791 1.00000 22 -6.9770 1.00000 23 -6.8053 1.00000 24 -6.8010 1.00000 25 -6.7693 1.00000 26 -6.7504 1.00000 27 -6.7444 1.00000 28 -6.6451 1.00000 29 -6.6423 1.00000 30 -6.6108 1.00000 31 -6.5805 1.00000 32 -6.5749 1.00000 33 -6.5273 1.00000 34 -6.4798 1.00000 35 -6.4651 1.00000 36 -6.4317 1.00000 37 -6.3624 1.00000 38 -6.3584 1.00000 39 -6.3487 1.00000 40 -6.2526 1.00000 41 -6.2429 1.00000 42 -6.2400 1.00000 43 -6.2137 1.00000 44 -6.2126 1.00000 45 -6.1088 1.00000 46 -6.1032 1.00000 47 -6.0920 1.00000 48 -6.0592 1.00000 49 -6.0094 1.00000 50 -6.0034 1.00000 51 -5.9285 1.00000 52 -5.9272 1.00000 53 -5.9117 1.00000 54 -5.9037 1.00000 55 -5.8891 1.00000 56 -5.8874 1.00000 57 -5.8690 1.00000 58 -5.8630 1.00000 59 -5.8485 1.00000 60 -5.8460 1.00000 61 -5.8400 1.00000 62 -5.8320 1.00000 63 -5.8217 1.00000 64 -5.8186 1.00000 65 -5.7554 1.00000 66 -5.7521 1.00000 67 -5.6792 1.00000 68 -5.6680 1.00000 69 -5.6160 1.00000 70 -5.6063 1.00000 71 -5.5795 1.00000 72 -5.5269 1.00000 73 -5.5010 1.00000 74 -5.4877 1.00000 75 -5.4839 1.00000 76 -5.4153 1.00000 77 -5.4124 1.00000 78 -5.3805 1.00000 79 -5.2997 1.00000 80 -5.2932 1.00000 81 -5.1910 1.00000 82 -5.1791 1.00000 83 -5.1222 1.00000 84 -5.1098 1.00000 85 -5.0809 1.00000 86 -5.0656 1.00000 87 -5.0545 1.00000 88 -4.9795 1.00000 89 -4.9679 1.00000 90 -4.9517 1.00000 91 -4.9388 1.00000 92 -4.9208 1.00000 93 -4.8966 1.00000 94 -4.8841 1.00000 95 -4.8726 1.00000 96 -4.8392 1.00000 97 -4.7999 1.00000 98 -4.7740 1.00000 99 -4.7589 1.00000 100 -4.7169 1.00000 101 -4.7031 1.00000 102 -4.6710 1.00000 103 -4.6660 1.00000 104 -4.6388 1.00000 105 -4.6319 1.00000 106 -4.6071 1.00000 107 -4.5892 1.00000 108 -4.5719 1.00000 109 -4.5218 1.00000 110 -4.5053 1.00000 111 -4.4910 1.00000 112 -4.4708 1.00000 113 -4.4512 1.00000 114 -4.4432 1.00000 115 -4.4021 1.00000 116 -4.3909 1.00000 117 -4.3515 1.00000 118 -4.3149 1.00000 119 -4.2593 1.00000 120 -4.2546 1.00000 121 -4.2258 1.00000 122 -4.2155 1.00000 123 -4.1745 1.00000 124 -4.1429 1.00000 125 -4.1372 1.00000 126 -4.0726 1.00000 127 -4.0623 1.00000 128 -4.0593 1.00000 129 -4.0515 1.00000 130 -4.0308 1.00000 131 -4.0224 1.00000 132 -3.9839 1.00000 133 -3.9607 1.00000 134 -3.9528 1.00000 135 -3.9465 1.00000 136 -3.9407 1.00000 137 -3.9218 1.00000 138 -3.9048 1.00000 139 -3.8891 1.00000 140 -3.8728 1.00000 141 -3.8469 1.00000 142 -3.8385 1.00000 143 -3.8232 1.00000 144 -3.8171 1.00000 145 -3.7843 1.00000 146 -3.7748 1.00000 147 -3.7409 1.00000 148 -3.6759 1.00000 149 -3.6622 1.00000 150 -3.6505 1.00000 151 -3.6410 1.00000 152 -3.6318 1.00000 153 -3.6267 1.00000 154 -3.6141 1.00000 155 -3.5751 1.00000 156 -3.5564 1.00000 157 -3.5480 1.00000 158 -3.5265 1.00000 159 -3.5216 1.00000 160 -3.4928 1.00000 161 -3.4797 1.00000 162 -3.4499 1.00000 163 -3.4443 1.00000 164 -3.4387 1.00000 165 -3.4347 1.00000 166 -3.4224 1.00000 167 -3.4142 1.00000 168 -3.3933 1.00000 169 -3.3864 1.00000 170 -3.3785 1.00000 171 -3.3760 1.00000 172 -3.3301 1.00000 173 -3.3270 1.00000 174 -3.3214 1.00000 175 -3.3023 1.00000 176 -3.2800 1.00000 177 -3.2753 1.00000 178 -3.2667 1.00000 179 -3.2520 1.00000 180 -3.2392 1.00000 181 -3.2357 1.00000 182 -3.2237 1.00000 183 -3.1946 1.00000 184 -3.1706 1.00000 185 -3.1617 1.00000 186 -3.1455 1.00000 187 -3.1248 1.00000 188 -3.1143 1.00000 189 -3.1021 1.00000 190 -3.0987 1.00000 191 -3.0897 1.00000 192 -3.0799 1.00000 193 -3.0729 1.00000 194 -3.0667 1.00000 195 -3.0551 1.00000 196 -3.0463 1.00000 197 -3.0389 1.00000 198 -3.0287 1.00000 199 -2.9871 1.00000 200 -2.9770 1.00000 201 -2.8979 1.00000 202 -2.8884 1.00000 203 -2.8518 1.00000 204 -2.8090 1.00000 205 -2.7999 1.00000 206 -2.7817 1.00000 207 -2.7775 1.00000 208 -2.7623 1.00000 209 -2.7480 1.00000 210 -2.7171 1.00000 211 -2.6779 1.00000 212 -2.6632 1.00000 213 -2.6548 1.00000 214 -2.6499 1.00000 215 -2.6334 1.00000 216 -2.5139 1.00000 217 -2.4991 1.00000 218 -2.4908 1.00000 219 -2.4844 1.00000 220 -2.4620 1.00000 221 -2.4443 1.00000 222 -2.3431 1.00000 223 -2.3366 1.00000 224 -2.3291 1.00000 225 -2.3197 1.00000 226 -2.3185 1.00000 227 -2.3111 1.00000 228 -2.3073 1.00000 229 -2.3036 1.00000 230 -2.2863 1.00000 231 -2.2816 1.00000 232 -2.2732 1.00000 233 -2.2383 1.00000 234 -2.2231 1.00000 235 -2.2122 1.00000 236 -2.2008 1.00000 237 -2.1945 1.00000 238 -2.1260 1.00000 239 -2.1190 1.00000 240 -2.1046 1.00000 241 -2.0965 1.00000 242 -2.0680 1.00000 243 -2.0521 1.00000 244 -2.0278 1.00000 245 -1.9877 1.00000 246 -1.9385 1.00000 247 -1.9142 1.00000 248 -1.8993 1.00000 249 -1.8690 1.00000 250 -1.8663 1.00000 251 -1.8430 1.00000 252 -1.8356 1.00000 253 -1.7685 1.00000 254 -1.7478 1.00000 255 -1.7356 1.00000 256 -1.7151 1.00000 257 -1.6582 1.00000 258 -1.6472 1.00000 259 -1.5774 1.00000 260 -1.5569 1.00000 261 -1.5535 1.00000 262 -1.5348 1.00000 263 -1.5244 1.00000 264 -1.5151 1.00000 265 -1.5083 1.00000 266 -1.4677 1.00000 267 -1.4536 1.00000 268 -1.3802 1.00000 269 -1.3693 1.00000 270 -1.3476 1.00000 271 -1.3454 1.00000 272 -1.3335 1.00000 273 -1.3180 1.00000 274 -1.2958 1.00000 275 -1.2812 1.00000 276 -1.2708 1.00000 277 -1.2598 1.00000 278 -1.2542 1.00000 279 -1.2483 1.00000 280 -1.2449 1.00000 281 -1.2174 1.00000 282 -1.2098 1.00000 283 -1.1946 1.00000 284 -1.1780 1.00000 285 -1.1537 1.00000 286 -1.1473 1.00000 287 -1.1278 1.00000 288 -1.1014 1.00000 289 -1.0861 1.00000 290 -1.0521 1.00000 291 -1.0430 1.00000 292 -1.0073 1.00000 293 -0.9910 1.00000 294 -0.9889 1.00000 295 -0.9827 1.00000 296 -0.9723 1.00000 297 -0.9389 1.00000 298 -0.8355 1.00000 299 -0.8224 1.00000 300 -0.7923 1.00000 301 -0.7815 1.00000 302 -0.7690 1.00000 303 -0.7608 1.00000 304 -0.7487 1.00000 305 -0.7183 1.00000 306 -0.7013 1.00000 307 -0.6621 1.00000 308 -0.6482 1.00000 309 -0.6330 1.00000 310 -0.6018 1.00000 311 -0.5858 1.00000 312 -0.5795 1.00000 313 -0.5712 1.00000 314 -0.5334 1.00000 315 -0.5187 1.00000 316 -0.5164 1.00000 317 -0.4776 1.00000 318 -0.4724 1.00000 319 -0.4624 1.00000 320 -0.4360 1.00000 321 -0.4095 1.00000 322 -0.3993 1.00000 323 -0.3647 1.00000 324 -0.3614 1.00000 325 -0.3468 1.00000 326 -0.3409 1.00000 327 -0.3359 1.00000 328 -0.3221 1.00002 329 -0.3158 1.00003 330 -0.2865 1.00078 331 -0.2842 1.00096 332 -0.2777 1.00172 333 -0.2705 1.00310 334 -0.2639 1.00507 335 -0.2569 1.00814 336 -0.2215 1.03493 337 -0.1724 0.74399 338 -0.1478 0.34298 339 -0.1423 0.25876 340 -0.1330 0.13852 341 -0.0947 -0.03535 342 -0.0828 -0.02818 343 -0.0777 -0.02355 344 -0.0749 -0.02090 345 -0.0674 -0.01458 346 -0.0606 -0.00990 347 -0.0386 -0.00200 348 -0.0372 -0.00178 349 0.0811 -0.00000 350 0.1131 -0.00000 351 0.1194 -0.00000 352 0.1494 -0.00000 353 0.1566 -0.00000 354 0.1794 -0.00000 355 0.1858 -0.00000 356 0.1927 -0.00000 357 0.3838 -0.00000 358 0.5002 -0.00000 359 0.5232 -0.00000 360 0.5263 -0.00000 361 0.6146 -0.00000 362 0.6545 -0.00000 363 0.7005 -0.00000 364 0.7096 -0.00000 365 0.7468 -0.00000 366 0.8357 -0.00000 367 1.3227 0.00000 368 1.4600 0.00000 369 1.4656 0.00000 370 1.5263 0.00000 371 1.6204 0.00000 372 1.7223 0.00000 373 1.7678 0.00000 374 1.8325 0.00000 375 1.8344 0.00000 376 1.9113 0.00000 377 2.0097 0.00000 378 2.1527 0.00000 379 2.1614 0.00000 380 2.3362 0.00000 381 2.3426 0.00000 382 2.7795 0.00000 383 2.8141 0.00000 384 2.8384 0.00000 385 2.8646 0.00000 386 3.0112 0.00000 387 3.1082 0.00000 388 3.3771 0.00000 389 3.3798 0.00000 390 3.4063 0.00000 391 3.4246 0.00000 392 3.8021 0.00000 393 3.8439 0.00000 394 3.9370 0.00000 395 4.0115 0.00000 396 4.0828 0.00000 397 4.1463 0.00000 398 4.1706 0.00000 399 4.2966 0.00000 400 4.3155 0.00000 401 4.7068 0.00000 402 4.9484 0.00000 403 5.0721 0.00000 404 5.1093 0.00000 405 5.1116 0.00000 406 5.2089 0.00000 407 5.2763 0.00000 408 5.3138 0.00000 409 5.4054 0.00000 410 5.4333 0.00000 411 5.5036 0.00000 412 5.5673 0.00000 413 5.5962 0.00000 414 5.7063 0.00000 415 5.7951 0.00000 416 5.8077 0.00000 417 5.8800 0.00000 418 5.8968 0.00000 419 5.9759 0.00000 420 5.9979 0.00000 421 6.0264 0.00000 422 6.0422 0.00000 423 6.0480 0.00000 424 6.0595 0.00000 425 6.1024 0.00000 426 6.1409 0.00000 427 6.1771 0.00000 428 6.2065 0.00000 429 6.2920 0.00000 430 6.4292 0.00000 431 6.5114 0.00000 432 6.5411 0.00000 433 6.5719 0.00000 434 6.6912 0.00000 435 6.7455 0.00000 436 6.7916 0.00000 437 6.8154 0.00000 438 6.8259 0.00000 439 6.8465 0.00000 440 6.8730 0.00000 441 6.8915 0.00000 442 6.9069 0.00000 443 6.9424 0.00000 444 6.9935 0.00000 445 7.0246 0.00000 446 7.0962 0.00000 447 7.2311 0.00000 448 7.2582 0.00000 k-point 3 : 0.3333 0.3333 0.0000 band No. band energies occupation 1 -23.5170 1.00000 2 -21.9527 1.00000 3 -21.2704 1.00000 4 -21.0888 1.00000 5 -10.6519 1.00000 6 -9.6690 1.00000 7 -9.4977 1.00000 8 -9.0954 1.00000 9 -8.8181 1.00000 10 -8.2091 1.00000 11 -8.2046 1.00000 12 -8.1490 1.00000 13 -7.5138 1.00000 14 -7.3225 1.00000 15 -7.3149 1.00000 16 -7.2553 1.00000 17 -7.1894 1.00000 18 -7.0356 1.00000 19 -6.9952 1.00000 20 -6.9839 1.00000 21 -6.9776 1.00000 22 -6.9761 1.00000 23 -6.8017 1.00000 24 -6.7999 1.00000 25 -6.7699 1.00000 26 -6.7503 1.00000 27 -6.7449 1.00000 28 -6.6474 1.00000 29 -6.6399 1.00000 30 -6.6102 1.00000 31 -6.5778 1.00000 32 -6.5743 1.00000 33 -6.5173 1.00000 34 -6.4810 1.00000 35 -6.4679 1.00000 36 -6.4418 1.00000 37 -6.3636 1.00000 38 -6.3616 1.00000 39 -6.3541 1.00000 40 -6.2553 1.00000 41 -6.2437 1.00000 42 -6.2366 1.00000 43 -6.2136 1.00000 44 -6.2086 1.00000 45 -6.1092 1.00000 46 -6.1040 1.00000 47 -6.0925 1.00000 48 -6.0578 1.00000 49 -6.0033 1.00000 50 -6.0026 1.00000 51 -5.9349 1.00000 52 -5.9264 1.00000 53 -5.9090 1.00000 54 -5.9049 1.00000 55 -5.8900 1.00000 56 -5.8868 1.00000 57 -5.8708 1.00000 58 -5.8622 1.00000 59 -5.8434 1.00000 60 -5.8414 1.00000 61 -5.8359 1.00000 62 -5.8340 1.00000 63 -5.8240 1.00000 64 -5.8191 1.00000 65 -5.7575 1.00000 66 -5.7515 1.00000 67 -5.6785 1.00000 68 -5.6698 1.00000 69 -5.6195 1.00000 70 -5.6041 1.00000 71 -5.5784 1.00000 72 -5.5336 1.00000 73 -5.4997 1.00000 74 -5.4855 1.00000 75 -5.4834 1.00000 76 -5.4155 1.00000 77 -5.4121 1.00000 78 -5.3776 1.00000 79 -5.3010 1.00000 80 -5.2975 1.00000 81 -5.1891 1.00000 82 -5.1849 1.00000 83 -5.1173 1.00000 84 -5.1066 1.00000 85 -5.0730 1.00000 86 -5.0648 1.00000 87 -5.0605 1.00000 88 -4.9848 1.00000 89 -4.9718 1.00000 90 -4.9507 1.00000 91 -4.9396 1.00000 92 -4.9104 1.00000 93 -4.8963 1.00000 94 -4.8764 1.00000 95 -4.8717 1.00000 96 -4.8575 1.00000 97 -4.7957 1.00000 98 -4.7758 1.00000 99 -4.7510 1.00000 100 -4.7180 1.00000 101 -4.7031 1.00000 102 -4.6746 1.00000 103 -4.6677 1.00000 104 -4.6411 1.00000 105 -4.6354 1.00000 106 -4.6114 1.00000 107 -4.6008 1.00000 108 -4.5605 1.00000 109 -4.5179 1.00000 110 -4.5088 1.00000 111 -4.4907 1.00000 112 -4.4751 1.00000 113 -4.4542 1.00000 114 -4.4415 1.00000 115 -4.3970 1.00000 116 -4.3882 1.00000 117 -4.3504 1.00000 118 -4.3077 1.00000 119 -4.2601 1.00000 120 -4.2535 1.00000 121 -4.2339 1.00000 122 -4.2118 1.00000 123 -4.1884 1.00000 124 -4.1410 1.00000 125 -4.1202 1.00000 126 -4.0734 1.00000 127 -4.0624 1.00000 128 -4.0539 1.00000 129 -4.0412 1.00000 130 -4.0254 1.00000 131 -4.0213 1.00000 132 -4.0007 1.00000 133 -3.9626 1.00000 134 -3.9520 1.00000 135 -3.9460 1.00000 136 -3.9413 1.00000 137 -3.9279 1.00000 138 -3.9043 1.00000 139 -3.8860 1.00000 140 -3.8735 1.00000 141 -3.8521 1.00000 142 -3.8352 1.00000 143 -3.8248 1.00000 144 -3.8111 1.00000 145 -3.7770 1.00000 146 -3.7568 1.00000 147 -3.7491 1.00000 148 -3.6698 1.00000 149 -3.6611 1.00000 150 -3.6511 1.00000 151 -3.6413 1.00000 152 -3.6325 1.00000 153 -3.6284 1.00000 154 -3.6134 1.00000 155 -3.5757 1.00000 156 -3.5578 1.00000 157 -3.5489 1.00000 158 -3.5255 1.00000 159 -3.5226 1.00000 160 -3.4885 1.00000 161 -3.4849 1.00000 162 -3.4523 1.00000 163 -3.4455 1.00000 164 -3.4408 1.00000 165 -3.4372 1.00000 166 -3.4230 1.00000 167 -3.4144 1.00000 168 -3.3974 1.00000 169 -3.3912 1.00000 170 -3.3828 1.00000 171 -3.3770 1.00000 172 -3.3324 1.00000 173 -3.3247 1.00000 174 -3.3097 1.00000 175 -3.2985 1.00000 176 -3.2921 1.00000 177 -3.2731 1.00000 178 -3.2673 1.00000 179 -3.2599 1.00000 180 -3.2453 1.00000 181 -3.2366 1.00000 182 -3.2276 1.00000 183 -3.1832 1.00000 184 -3.1750 1.00000 185 -3.1629 1.00000 186 -3.1426 1.00000 187 -3.1364 1.00000 188 -3.1154 1.00000 189 -3.1011 1.00000 190 -3.0951 1.00000 191 -3.0843 1.00000 192 -3.0790 1.00000 193 -3.0720 1.00000 194 -3.0644 1.00000 195 -3.0524 1.00000 196 -3.0472 1.00000 197 -3.0437 1.00000 198 -3.0268 1.00000 199 -2.9906 1.00000 200 -2.9766 1.00000 201 -2.8958 1.00000 202 -2.8803 1.00000 203 -2.8693 1.00000 204 -2.8071 1.00000 205 -2.7946 1.00000 206 -2.7836 1.00000 207 -2.7724 1.00000 208 -2.7693 1.00000 209 -2.7371 1.00000 210 -2.7217 1.00000 211 -2.6757 1.00000 212 -2.6555 1.00000 213 -2.6539 1.00000 214 -2.6431 1.00000 215 -2.6331 1.00000 216 -2.5091 1.00000 217 -2.5012 1.00000 218 -2.4919 1.00000 219 -2.4874 1.00000 220 -2.4716 1.00000 221 -2.4502 1.00000 222 -2.3413 1.00000 223 -2.3356 1.00000 224 -2.3310 1.00000 225 -2.3228 1.00000 226 -2.3200 1.00000 227 -2.3161 1.00000 228 -2.3075 1.00000 229 -2.3020 1.00000 230 -2.2909 1.00000 231 -2.2800 1.00000 232 -2.2723 1.00000 233 -2.2384 1.00000 234 -2.2222 1.00000 235 -2.2081 1.00000 236 -2.1989 1.00000 237 -2.1935 1.00000 238 -2.1244 1.00000 239 -2.1175 1.00000 240 -2.1048 1.00000 241 -2.1017 1.00000 242 -2.0639 1.00000 243 -2.0504 1.00000 244 -2.0257 1.00000 245 -1.9797 1.00000 246 -1.9415 1.00000 247 -1.9119 1.00000 248 -1.9097 1.00000 249 -1.8695 1.00000 250 -1.8600 1.00000 251 -1.8408 1.00000 252 -1.8366 1.00000 253 -1.7638 1.00000 254 -1.7577 1.00000 255 -1.7346 1.00000 256 -1.7201 1.00000 257 -1.6534 1.00000 258 -1.6506 1.00000 259 -1.5728 1.00000 260 -1.5622 1.00000 261 -1.5546 1.00000 262 -1.5326 1.00000 263 -1.5200 1.00000 264 -1.5123 1.00000 265 -1.5061 1.00000 266 -1.4725 1.00000 267 -1.4546 1.00000 268 -1.3812 1.00000 269 -1.3652 1.00000 270 -1.3473 1.00000 271 -1.3408 1.00000 272 -1.3328 1.00000 273 -1.3212 1.00000 274 -1.2936 1.00000 275 -1.2900 1.00000 276 -1.2738 1.00000 277 -1.2655 1.00000 278 -1.2557 1.00000 279 -1.2511 1.00000 280 -1.2431 1.00000 281 -1.2182 1.00000 282 -1.2118 1.00000 283 -1.1953 1.00000 284 -1.1811 1.00000 285 -1.1553 1.00000 286 -1.1449 1.00000 287 -1.1293 1.00000 288 -1.0999 1.00000 289 -1.0773 1.00000 290 -1.0498 1.00000 291 -1.0454 1.00000 292 -1.0072 1.00000 293 -0.9909 1.00000 294 -0.9884 1.00000 295 -0.9821 1.00000 296 -0.9722 1.00000 297 -0.9463 1.00000 298 -0.8387 1.00000 299 -0.8229 1.00000 300 -0.7917 1.00000 301 -0.7802 1.00000 302 -0.7660 1.00000 303 -0.7630 1.00000 304 -0.7435 1.00000 305 -0.7189 1.00000 306 -0.6963 1.00000 307 -0.6664 1.00000 308 -0.6506 1.00000 309 -0.6320 1.00000 310 -0.6004 1.00000 311 -0.5844 1.00000 312 -0.5786 1.00000 313 -0.5686 1.00000 314 -0.5341 1.00000 315 -0.5162 1.00000 316 -0.5137 1.00000 317 -0.4773 1.00000 318 -0.4705 1.00000 319 -0.4635 1.00000 320 -0.4366 1.00000 321 -0.4061 1.00000 322 -0.4021 1.00000 323 -0.3723 1.00000 324 -0.3617 1.00000 325 -0.3444 1.00000 326 -0.3419 1.00000 327 -0.3312 1.00000 328 -0.3228 1.00001 329 -0.3161 1.00003 330 -0.2875 1.00071 331 -0.2822 1.00116 332 -0.2755 1.00206 333 -0.2733 1.00248 334 -0.2629 1.00545 335 -0.2561 1.00858 336 -0.2141 1.03412 337 -0.1722 0.74083 338 -0.1444 0.29132 339 -0.1406 0.23499 340 -0.1324 0.13128 341 -0.0926 -0.03482 342 -0.0828 -0.02813 343 -0.0797 -0.02537 344 -0.0737 -0.01989 345 -0.0694 -0.01612 346 -0.0658 -0.01338 347 -0.0397 -0.00220 348 -0.0367 -0.00172 349 0.0766 -0.00000 350 0.1067 -0.00000 351 0.1201 -0.00000 352 0.1491 -0.00000 353 0.1568 -0.00000 354 0.1817 -0.00000 355 0.1864 -0.00000 356 0.1935 -0.00000 357 0.3839 -0.00000 358 0.5005 -0.00000 359 0.5227 -0.00000 360 0.5251 -0.00000 361 0.6160 -0.00000 362 0.6540 -0.00000 363 0.7012 -0.00000 364 0.7110 -0.00000 365 0.7559 -0.00000 366 0.8342 -0.00000 367 1.3195 0.00000 368 1.4586 0.00000 369 1.4649 0.00000 370 1.5296 0.00000 371 1.6201 0.00000 372 1.7232 0.00000 373 1.7657 0.00000 374 1.8323 0.00000 375 1.8341 0.00000 376 1.9091 0.00000 377 2.0193 0.00000 378 2.1534 0.00000 379 2.1580 0.00000 380 2.3347 0.00000 381 2.3407 0.00000 382 2.7772 0.00000 383 2.8171 0.00000 384 2.8356 0.00000 385 2.8653 0.00000 386 3.0103 0.00000 387 3.1020 0.00000 388 3.3784 0.00000 389 3.3803 0.00000 390 3.4052 0.00000 391 3.4174 0.00000 392 3.7999 0.00000 393 3.8393 0.00000 394 3.9676 0.00000 395 3.9985 0.00000 396 4.0788 0.00000 397 4.1475 0.00000 398 4.1766 0.00000 399 4.2974 0.00000 400 4.3169 0.00000 401 4.6849 0.00000 402 4.9433 0.00000 403 5.0921 0.00000 404 5.1105 0.00000 405 5.1191 0.00000 406 5.2250 0.00000 407 5.2919 0.00000 408 5.3233 0.00000 409 5.3913 0.00000 410 5.4553 0.00000 411 5.5130 0.00000 412 5.5730 0.00000 413 5.5925 0.00000 414 5.7291 0.00000 415 5.7549 0.00000 416 5.7885 0.00000 417 5.8329 0.00000 418 5.9150 0.00000 419 5.9464 0.00000 420 5.9857 0.00000 421 6.0208 0.00000 422 6.0408 0.00000 423 6.0471 0.00000 424 6.0601 0.00000 425 6.0741 0.00000 426 6.1131 0.00000 427 6.1671 0.00000 428 6.2136 0.00000 429 6.3194 0.00000 430 6.4581 0.00000 431 6.5017 0.00000 432 6.5219 0.00000 433 6.5947 0.00000 434 6.6422 0.00000 435 6.7475 0.00000 436 6.7784 0.00000 437 6.8090 0.00000 438 6.8367 0.00000 439 6.8503 0.00000 440 6.8956 0.00000 441 6.9145 0.00000 442 6.9396 0.00000 443 6.9743 0.00000 444 7.0100 0.00000 445 7.0340 0.00000 446 7.1085 0.00000 447 7.2024 0.00000 448 7.2462 0.00000 k-point 4 : 0.0000 0.3333 0.0000 band No. band energies occupation 1 -23.5170 1.00000 2 -21.9527 1.00000 3 -21.2705 1.00000 4 -21.0888 1.00000 5 -10.6519 1.00000 6 -9.6694 1.00000 7 -9.4976 1.00000 8 -9.0960 1.00000 9 -8.8174 1.00000 10 -8.2076 1.00000 11 -8.2061 1.00000 12 -8.1487 1.00000 13 -7.5135 1.00000 14 -7.3199 1.00000 15 -7.3162 1.00000 16 -7.2565 1.00000 17 -7.1868 1.00000 18 -7.0339 1.00000 19 -6.9945 1.00000 20 -6.9833 1.00000 21 -6.9806 1.00000 22 -6.9784 1.00000 23 -6.8063 1.00000 24 -6.7989 1.00000 25 -6.7693 1.00000 26 -6.7503 1.00000 27 -6.7447 1.00000 28 -6.6450 1.00000 29 -6.6431 1.00000 30 -6.6109 1.00000 31 -6.5794 1.00000 32 -6.5740 1.00000 33 -6.5164 1.00000 34 -6.4789 1.00000 35 -6.4729 1.00000 36 -6.4394 1.00000 37 -6.3604 1.00000 38 -6.3591 1.00000 39 -6.3507 1.00000 40 -6.2528 1.00000 41 -6.2447 1.00000 42 -6.2382 1.00000 43 -6.2150 1.00000 44 -6.2114 1.00000 45 -6.1077 1.00000 46 -6.1052 1.00000 47 -6.0906 1.00000 48 -6.0563 1.00000 49 -6.0074 1.00000 50 -6.0020 1.00000 51 -5.9277 1.00000 52 -5.9246 1.00000 53 -5.9108 1.00000 54 -5.9051 1.00000 55 -5.8904 1.00000 56 -5.8878 1.00000 57 -5.8646 1.00000 58 -5.8630 1.00000 59 -5.8514 1.00000 60 -5.8436 1.00000 61 -5.8382 1.00000 62 -5.8302 1.00000 63 -5.8224 1.00000 64 -5.8185 1.00000 65 -5.7552 1.00000 66 -5.7522 1.00000 67 -5.6795 1.00000 68 -5.6695 1.00000 69 -5.6201 1.00000 70 -5.6102 1.00000 71 -5.5833 1.00000 72 -5.5212 1.00000 73 -5.5034 1.00000 74 -5.4877 1.00000 75 -5.4845 1.00000 76 -5.4160 1.00000 77 -5.4110 1.00000 78 -5.3800 1.00000 79 -5.2988 1.00000 80 -5.2944 1.00000 81 -5.1903 1.00000 82 -5.1821 1.00000 83 -5.1288 1.00000 84 -5.1113 1.00000 85 -5.0768 1.00000 86 -5.0648 1.00000 87 -5.0551 1.00000 88 -4.9873 1.00000 89 -4.9700 1.00000 90 -4.9560 1.00000 91 -4.9370 1.00000 92 -4.9083 1.00000 93 -4.8982 1.00000 94 -4.8801 1.00000 95 -4.8715 1.00000 96 -4.8406 1.00000 97 -4.8125 1.00000 98 -4.7730 1.00000 99 -4.7532 1.00000 100 -4.7189 1.00000 101 -4.6903 1.00000 102 -4.6703 1.00000 103 -4.6611 1.00000 104 -4.6413 1.00000 105 -4.6355 1.00000 106 -4.6086 1.00000 107 -4.5880 1.00000 108 -4.5630 1.00000 109 -4.5262 1.00000 110 -4.5039 1.00000 111 -4.4992 1.00000 112 -4.4805 1.00000 113 -4.4557 1.00000 114 -4.4408 1.00000 115 -4.4014 1.00000 116 -4.3871 1.00000 117 -4.3451 1.00000 118 -4.3032 1.00000 119 -4.2612 1.00000 120 -4.2560 1.00000 121 -4.2351 1.00000 122 -4.2119 1.00000 123 -4.1835 1.00000 124 -4.1460 1.00000 125 -4.1220 1.00000 126 -4.0708 1.00000 127 -4.0600 1.00000 128 -4.0562 1.00000 129 -4.0458 1.00000 130 -4.0234 1.00000 131 -4.0137 1.00000 132 -4.0074 1.00000 133 -3.9669 1.00000 134 -3.9585 1.00000 135 -3.9470 1.00000 136 -3.9365 1.00000 137 -3.9217 1.00000 138 -3.8970 1.00000 139 -3.8840 1.00000 140 -3.8746 1.00000 141 -3.8449 1.00000 142 -3.8388 1.00000 143 -3.8258 1.00000 144 -3.8180 1.00000 145 -3.7842 1.00000 146 -3.7775 1.00000 147 -3.7481 1.00000 148 -3.6727 1.00000 149 -3.6618 1.00000 150 -3.6541 1.00000 151 -3.6401 1.00000 152 -3.6293 1.00000 153 -3.6238 1.00000 154 -3.6110 1.00000 155 -3.5716 1.00000 156 -3.5575 1.00000 157 -3.5433 1.00000 158 -3.5267 1.00000 159 -3.5232 1.00000 160 -3.4950 1.00000 161 -3.4767 1.00000 162 -3.4551 1.00000 163 -3.4475 1.00000 164 -3.4398 1.00000 165 -3.4334 1.00000 166 -3.4228 1.00000 167 -3.4160 1.00000 168 -3.3978 1.00000 169 -3.3863 1.00000 170 -3.3815 1.00000 171 -3.3752 1.00000 172 -3.3339 1.00000 173 -3.3285 1.00000 174 -3.3146 1.00000 175 -3.2948 1.00000 176 -3.2817 1.00000 177 -3.2749 1.00000 178 -3.2708 1.00000 179 -3.2567 1.00000 180 -3.2414 1.00000 181 -3.2327 1.00000 182 -3.2271 1.00000 183 -3.1898 1.00000 184 -3.1768 1.00000 185 -3.1633 1.00000 186 -3.1419 1.00000 187 -3.1273 1.00000 188 -3.1149 1.00000 189 -3.1018 1.00000 190 -3.0982 1.00000 191 -3.0892 1.00000 192 -3.0820 1.00000 193 -3.0709 1.00000 194 -3.0657 1.00000 195 -3.0473 1.00000 196 -3.0440 1.00000 197 -3.0400 1.00000 198 -3.0220 1.00000 199 -3.0048 1.00000 200 -2.9776 1.00000 201 -2.8910 1.00000 202 -2.8844 1.00000 203 -2.8628 1.00000 204 -2.8061 1.00000 205 -2.7991 1.00000 206 -2.7847 1.00000 207 -2.7717 1.00000 208 -2.7616 1.00000 209 -2.7525 1.00000 210 -2.7293 1.00000 211 -2.6770 1.00000 212 -2.6663 1.00000 213 -2.6530 1.00000 214 -2.6412 1.00000 215 -2.6333 1.00000 216 -2.5110 1.00000 217 -2.5006 1.00000 218 -2.4906 1.00000 219 -2.4881 1.00000 220 -2.4719 1.00000 221 -2.4388 1.00000 222 -2.3423 1.00000 223 -2.3340 1.00000 224 -2.3269 1.00000 225 -2.3236 1.00000 226 -2.3171 1.00000 227 -2.3144 1.00000 228 -2.3089 1.00000 229 -2.3029 1.00000 230 -2.2924 1.00000 231 -2.2791 1.00000 232 -2.2623 1.00000 233 -2.2371 1.00000 234 -2.2205 1.00000 235 -2.2150 1.00000 236 -2.1987 1.00000 237 -2.1914 1.00000 238 -2.1235 1.00000 239 -2.1203 1.00000 240 -2.1026 1.00000 241 -2.0976 1.00000 242 -2.0614 1.00000 243 -2.0500 1.00000 244 -2.0413 1.00000 245 -1.9736 1.00000 246 -1.9381 1.00000 247 -1.9116 1.00000 248 -1.9055 1.00000 249 -1.8683 1.00000 250 -1.8578 1.00000 251 -1.8523 1.00000 252 -1.8388 1.00000 253 -1.7645 1.00000 254 -1.7553 1.00000 255 -1.7308 1.00000 256 -1.7249 1.00000 257 -1.6549 1.00000 258 -1.6473 1.00000 259 -1.5823 1.00000 260 -1.5577 1.00000 261 -1.5551 1.00000 262 -1.5312 1.00000 263 -1.5246 1.00000 264 -1.5107 1.00000 265 -1.5073 1.00000 266 -1.4674 1.00000 267 -1.4528 1.00000 268 -1.3798 1.00000 269 -1.3689 1.00000 270 -1.3501 1.00000 271 -1.3422 1.00000 272 -1.3360 1.00000 273 -1.3179 1.00000 274 -1.2912 1.00000 275 -1.2843 1.00000 276 -1.2696 1.00000 277 -1.2591 1.00000 278 -1.2523 1.00000 279 -1.2477 1.00000 280 -1.2412 1.00000 281 -1.2159 1.00000 282 -1.2122 1.00000 283 -1.1987 1.00000 284 -1.1802 1.00000 285 -1.1539 1.00000 286 -1.1456 1.00000 287 -1.1294 1.00000 288 -1.1059 1.00000 289 -1.0930 1.00000 290 -1.0504 1.00000 291 -1.0454 1.00000 292 -1.0054 1.00000 293 -0.9914 1.00000 294 -0.9854 1.00000 295 -0.9818 1.00000 296 -0.9659 1.00000 297 -0.9468 1.00000 298 -0.8339 1.00000 299 -0.8219 1.00000 300 -0.8090 1.00000 301 -0.7785 1.00000 302 -0.7696 1.00000 303 -0.7628 1.00000 304 -0.7272 1.00000 305 -0.7177 1.00000 306 -0.7030 1.00000 307 -0.6608 1.00000 308 -0.6492 1.00000 309 -0.6316 1.00000 310 -0.5951 1.00000 311 -0.5853 1.00000 312 -0.5806 1.00000 313 -0.5716 1.00000 314 -0.5335 1.00000 315 -0.5210 1.00000 316 -0.5195 1.00000 317 -0.4757 1.00000 318 -0.4706 1.00000 319 -0.4650 1.00000 320 -0.4357 1.00000 321 -0.4083 1.00000 322 -0.4010 1.00000 323 -0.3702 1.00000 324 -0.3597 1.00000 325 -0.3509 1.00000 326 -0.3444 1.00000 327 -0.3299 1.00001 328 -0.3209 1.00002 329 -0.3152 1.00004 330 -0.2897 1.00058 331 -0.2822 1.00116 332 -0.2766 1.00189 333 -0.2720 1.00275 334 -0.2649 1.00473 335 -0.2516 1.01130 336 -0.2281 1.03109 337 -0.1727 0.74808 338 -0.1487 0.35809 339 -0.1423 0.26013 340 -0.1293 0.09983 341 -0.0930 -0.03494 342 -0.0825 -0.02791 343 -0.0727 -0.01899 344 -0.0719 -0.01829 345 -0.0672 -0.01444 346 -0.0645 -0.01245 347 -0.0399 -0.00224 348 -0.0357 -0.00157 349 0.1012 -0.00000 350 0.1092 -0.00000 351 0.1207 -0.00000 352 0.1447 -0.00000 353 0.1551 -0.00000 354 0.1759 -0.00000 355 0.1892 -0.00000 356 0.1927 -0.00000 357 0.3726 -0.00000 358 0.5052 -0.00000 359 0.5237 -0.00000 360 0.5251 -0.00000 361 0.6297 -0.00000 362 0.6398 -0.00000 363 0.7045 -0.00000 364 0.7070 -0.00000 365 0.7568 -0.00000 366 0.8149 -0.00000 367 1.3232 0.00000 368 1.4617 0.00000 369 1.4661 0.00000 370 1.5065 0.00000 371 1.6328 0.00000 372 1.7365 0.00000 373 1.7680 0.00000 374 1.8302 0.00000 375 1.8350 0.00000 376 1.9320 0.00000 377 1.9931 0.00000 378 2.1491 0.00000 379 2.1592 0.00000 380 2.3326 0.00000 381 2.3417 0.00000 382 2.7872 0.00000 383 2.8165 0.00000 384 2.8307 0.00000 385 2.8589 0.00000 386 2.9927 0.00000 387 3.1371 0.00000 388 3.3764 0.00000 389 3.3809 0.00000 390 3.3894 0.00000 391 3.4279 0.00000 392 3.8159 0.00000 393 3.8547 0.00000 394 3.9358 0.00000 395 3.9828 0.00000 396 4.0976 0.00000 397 4.1394 0.00000 398 4.1608 0.00000 399 4.3053 0.00000 400 4.3179 0.00000 401 4.6765 0.00000 402 4.9400 0.00000 403 5.0985 0.00000 404 5.1092 0.00000 405 5.1567 0.00000 406 5.2009 0.00000 407 5.2896 0.00000 408 5.3411 0.00000 409 5.3962 0.00000 410 5.4568 0.00000 411 5.4962 0.00000 412 5.5428 0.00000 413 5.5922 0.00000 414 5.7171 0.00000 415 5.7602 0.00000 416 5.8259 0.00000 417 5.8370 0.00000 418 5.8932 0.00000 419 5.9509 0.00000 420 5.9884 0.00000 421 6.0214 0.00000 422 6.0371 0.00000 423 6.0488 0.00000 424 6.0584 0.00000 425 6.0715 0.00000 426 6.1101 0.00000 427 6.1653 0.00000 428 6.1832 0.00000 429 6.2996 0.00000 430 6.4530 0.00000 431 6.4900 0.00000 432 6.5394 0.00000 433 6.6484 0.00000 434 6.6936 0.00000 435 6.7324 0.00000 436 6.7700 0.00000 437 6.8127 0.00000 438 6.8286 0.00000 439 6.8531 0.00000 440 6.8710 0.00000 441 6.9147 0.00000 442 6.9534 0.00000 443 6.9748 0.00000 444 6.9984 0.00000 445 7.0404 0.00000 446 7.1177 0.00000 447 7.2122 0.00000 448 7.2569 0.00000 k-point 5 : -0.3333 0.3333 0.0000 band No. band energies occupation 1 -23.5170 1.00000 2 -21.9528 1.00000 3 -21.2705 1.00000 4 -21.0888 1.00000 5 -10.6519 1.00000 6 -9.6692 1.00000 7 -9.0988 1.00000 8 -9.0400 1.00000 9 -9.0302 1.00000 10 -9.0249 1.00000 11 -7.7177 1.00000 12 -7.7003 1.00000 13 -7.6939 1.00000 14 -7.3399 1.00000 15 -7.3376 1.00000 16 -7.3265 1.00000 17 -7.2445 1.00000 18 -6.8756 1.00000 19 -6.8657 1.00000 20 -6.8624 1.00000 21 -6.8564 1.00000 22 -6.8548 1.00000 23 -6.8463 1.00000 24 -6.7701 1.00000 25 -6.7495 1.00000 26 -6.6222 1.00000 27 -6.6006 1.00000 28 -6.5785 1.00000 29 -6.5723 1.00000 30 -6.5673 1.00000 31 -6.5605 1.00000 32 -6.5257 1.00000 33 -6.5039 1.00000 34 -6.5012 1.00000 35 -6.4962 1.00000 36 -6.4919 1.00000 37 -6.4846 1.00000 38 -6.4666 1.00000 39 -6.3692 1.00000 40 -6.3578 1.00000 41 -6.3518 1.00000 42 -6.3463 1.00000 43 -6.3413 1.00000 44 -6.3331 1.00000 45 -6.2966 1.00000 46 -6.2918 1.00000 47 -6.2882 1.00000 48 -6.0586 1.00000 49 -6.0557 1.00000 50 -6.0516 1.00000 51 -6.0479 1.00000 52 -6.0460 1.00000 53 -6.0416 1.00000 54 -5.9370 1.00000 55 -5.9266 1.00000 56 -5.9198 1.00000 57 -5.8835 1.00000 58 -5.8678 1.00000 59 -5.8612 1.00000 60 -5.8588 1.00000 61 -5.8575 1.00000 62 -5.8527 1.00000 63 -5.5911 1.00000 64 -5.5700 1.00000 65 -5.5685 1.00000 66 -5.5654 1.00000 67 -5.5615 1.00000 68 -5.5606 1.00000 69 -5.5583 1.00000 70 -5.5533 1.00000 71 -5.5475 1.00000 72 -5.5288 1.00000 73 -5.5167 1.00000 74 -5.5107 1.00000 75 -5.4321 1.00000 76 -5.4247 1.00000 77 -5.4188 1.00000 78 -5.4091 1.00000 79 -5.4022 1.00000 80 -5.3979 1.00000 81 -5.3917 1.00000 82 -5.2985 1.00000 83 -5.2910 1.00000 84 -5.2721 1.00000 85 -5.1009 1.00000 86 -5.0659 1.00000 87 -5.0559 1.00000 88 -4.9654 1.00000 89 -4.9521 1.00000 90 -4.9426 1.00000 91 -4.9402 1.00000 92 -4.9353 1.00000 93 -4.9306 1.00000 94 -4.9199 1.00000 95 -4.9122 1.00000 96 -4.9088 1.00000 97 -4.9013 1.00000 98 -4.8960 1.00000 99 -4.8079 1.00000 100 -4.7884 1.00000 101 -4.7871 1.00000 102 -4.7480 1.00000 103 -4.6720 1.00000 104 -4.6162 1.00000 105 -4.6053 1.00000 106 -4.5949 1.00000 107 -4.5886 1.00000 108 -4.5793 1.00000 109 -4.5739 1.00000 110 -4.5429 1.00000 111 -4.4447 1.00000 112 -4.4388 1.00000 113 -4.4216 1.00000 114 -4.3506 1.00000 115 -4.3270 1.00000 116 -4.3034 1.00000 117 -4.2809 1.00000 118 -4.2262 1.00000 119 -4.2192 1.00000 120 -4.2166 1.00000 121 -4.2132 1.00000 122 -4.2091 1.00000 123 -4.2082 1.00000 124 -4.2025 1.00000 125 -4.1994 1.00000 126 -4.1947 1.00000 127 -4.1879 1.00000 128 -4.1782 1.00000 129 -4.1250 1.00000 130 -4.0195 1.00000 131 -3.9436 1.00000 132 -3.9277 1.00000 133 -3.9212 1.00000 134 -3.8987 1.00000 135 -3.8940 1.00000 136 -3.8880 1.00000 137 -3.8847 1.00000 138 -3.8619 1.00000 139 -3.8494 1.00000 140 -3.8261 1.00000 141 -3.8179 1.00000 142 -3.7527 1.00000 143 -3.7491 1.00000 144 -3.7465 1.00000 145 -3.7396 1.00000 146 -3.7311 1.00000 147 -3.7298 1.00000 148 -3.6527 1.00000 149 -3.6460 1.00000 150 -3.6407 1.00000 151 -3.6354 1.00000 152 -3.6319 1.00000 153 -3.6306 1.00000 154 -3.6207 1.00000 155 -3.6041 1.00000 156 -3.5940 1.00000 157 -3.5812 1.00000 158 -3.5782 1.00000 159 -3.5556 1.00000 160 -3.5530 1.00000 161 -3.5433 1.00000 162 -3.5239 1.00000 163 -3.4979 1.00000 164 -3.4883 1.00000 165 -3.4674 1.00000 166 -3.4395 1.00000 167 -3.4282 1.00000 168 -3.3958 1.00000 169 -3.3809 1.00000 170 -3.3621 1.00000 171 -3.3555 1.00000 172 -3.3482 1.00000 173 -3.3399 1.00000 174 -3.3382 1.00000 175 -3.3335 1.00000 176 -3.3274 1.00000 177 -3.3238 1.00000 178 -3.3085 1.00000 179 -3.3008 1.00000 180 -3.2977 1.00000 181 -3.2871 1.00000 182 -3.2601 1.00000 183 -3.2556 1.00000 184 -3.2450 1.00000 185 -3.2132 1.00000 186 -3.2065 1.00000 187 -3.1948 1.00000 188 -3.1767 1.00000 189 -3.1721 1.00000 190 -3.1593 1.00000 191 -3.1274 1.00000 192 -3.1059 1.00000 193 -3.0528 1.00000 194 -3.0346 1.00000 195 -3.0311 1.00000 196 -3.0253 1.00000 197 -3.0146 1.00000 198 -2.9173 1.00000 199 -2.9122 1.00000 200 -2.9079 1.00000 201 -2.9025 1.00000 202 -2.8965 1.00000 203 -2.8769 1.00000 204 -2.8479 1.00000 205 -2.8395 1.00000 206 -2.8021 1.00000 207 -2.7639 1.00000 208 -2.7383 1.00000 209 -2.7306 1.00000 210 -2.7221 1.00000 211 -2.6370 1.00000 212 -2.6161 1.00000 213 -2.6076 1.00000 214 -2.3670 1.00000 215 -2.3545 1.00000 216 -2.3457 1.00000 217 -2.2903 1.00000 218 -2.2811 1.00000 219 -2.2726 1.00000 220 -2.2691 1.00000 221 -2.2656 1.00000 222 -2.2571 1.00000 223 -2.2428 1.00000 224 -2.2318 1.00000 225 -2.2249 1.00000 226 -2.1948 1.00000 227 -2.1814 1.00000 228 -2.1691 1.00000 229 -2.1558 1.00000 230 -2.1423 1.00000 231 -2.1292 1.00000 232 -2.1222 1.00000 233 -2.1169 1.00000 234 -2.1155 1.00000 235 -2.1061 1.00000 236 -2.0962 1.00000 237 -2.0845 1.00000 238 -2.0733 1.00000 239 -2.0145 1.00000 240 -2.0039 1.00000 241 -1.9959 1.00000 242 -1.9899 1.00000 243 -1.9861 1.00000 244 -1.9783 1.00000 245 -1.9629 1.00000 246 -1.9541 1.00000 247 -1.8880 1.00000 248 -1.8694 1.00000 249 -1.8591 1.00000 250 -1.8550 1.00000 251 -1.8480 1.00000 252 -1.8443 1.00000 253 -1.8311 1.00000 254 -1.8205 1.00000 255 -1.8167 1.00000 256 -1.8023 1.00000 257 -1.7933 1.00000 258 -1.7711 1.00000 259 -1.7510 1.00000 260 -1.7419 1.00000 261 -1.7383 1.00000 262 -1.5367 1.00000 263 -1.5128 1.00000 264 -1.4892 1.00000 265 -1.4164 1.00000 266 -1.4099 1.00000 267 -1.4044 1.00000 268 -1.3596 1.00000 269 -1.3509 1.00000 270 -1.3453 1.00000 271 -1.3416 1.00000 272 -1.3350 1.00000 273 -1.3188 1.00000 274 -1.2525 1.00000 275 -1.2455 1.00000 276 -1.2240 1.00000 277 -1.1504 1.00000 278 -1.1416 1.00000 279 -1.1402 1.00000 280 -1.1326 1.00000 281 -1.1293 1.00000 282 -1.1256 1.00000 283 -1.1123 1.00000 284 -1.0993 1.00000 285 -1.0828 1.00000 286 -1.0240 1.00000 287 -1.0019 1.00000 288 -0.9892 1.00000 289 -0.9799 1.00000 290 -0.9781 1.00000 291 -0.9729 1.00000 292 -0.9686 1.00000 293 -0.9651 1.00000 294 -0.9600 1.00000 295 -0.9576 1.00000 296 -0.9479 1.00000 297 -0.9368 1.00000 298 -0.9288 1.00000 299 -0.9204 1.00000 300 -0.9149 1.00000 301 -0.8758 1.00000 302 -0.8516 1.00000 303 -0.8174 1.00000 304 -0.7596 1.00000 305 -0.6896 1.00000 306 -0.6792 1.00000 307 -0.6736 1.00000 308 -0.6641 1.00000 309 -0.6584 1.00000 310 -0.6276 1.00000 311 -0.5692 1.00000 312 -0.5623 1.00000 313 -0.5540 1.00000 314 -0.5003 1.00000 315 -0.4938 1.00000 316 -0.4880 1.00000 317 -0.4832 1.00000 318 -0.4744 1.00000 319 -0.4668 1.00000 320 -0.4563 1.00000 321 -0.4517 1.00000 322 -0.4289 1.00000 323 -0.3979 1.00000 324 -0.3923 1.00000 325 -0.3891 1.00000 326 -0.3839 1.00000 327 -0.3778 1.00000 328 -0.3608 1.00000 329 -0.3469 1.00000 330 -0.3387 1.00000 331 -0.3320 1.00000 332 -0.3268 1.00001 333 -0.3235 1.00001 334 -0.3206 1.00002 335 -0.3188 1.00002 336 -0.3154 1.00004 337 -0.3113 1.00006 338 -0.3044 1.00013 339 -0.2948 1.00035 340 -0.2896 1.00058 341 -0.2783 1.00163 342 -0.2678 1.00382 343 -0.1841 0.89021 344 -0.0469 -0.00388 345 -0.0450 -0.00337 346 -0.0370 -0.00175 347 -0.0328 -0.00122 348 -0.0298 -0.00093 349 -0.0123 -0.00016 350 0.0103 -0.00001 351 0.0167 -0.00001 352 0.0275 -0.00000 353 0.2911 -0.00000 354 0.2956 -0.00000 355 0.3087 -0.00000 356 0.3134 -0.00000 357 0.3156 -0.00000 358 0.3202 -0.00000 359 0.5189 -0.00000 360 0.5272 -0.00000 361 0.5343 -0.00000 362 0.5424 -0.00000 363 0.5453 -0.00000 364 0.5465 -0.00000 365 0.6288 -0.00000 366 0.6636 -0.00000 367 0.6956 -0.00000 368 0.7998 -0.00000 369 1.0433 -0.00000 370 1.0569 -0.00000 371 1.1749 0.00000 372 1.5425 0.00000 373 1.5634 0.00000 374 1.5713 0.00000 375 1.5737 0.00000 376 1.6318 0.00000 377 1.6936 0.00000 378 2.5514 0.00000 379 2.5930 0.00000 380 2.6361 0.00000 381 2.7114 0.00000 382 2.7558 0.00000 383 2.8645 0.00000 384 3.1481 0.00000 385 3.1530 0.00000 386 3.1556 0.00000 387 3.6182 0.00000 388 3.6274 0.00000 389 3.6324 0.00000 390 3.7817 0.00000 391 3.8282 0.00000 392 3.8335 0.00000 393 3.8553 0.00000 394 3.8783 0.00000 395 3.9697 0.00000 396 4.0821 0.00000 397 4.0920 0.00000 398 4.1038 0.00000 399 4.4911 0.00000 400 4.4952 0.00000 401 4.5024 0.00000 402 4.7432 0.00000 403 4.7683 0.00000 404 4.7967 0.00000 405 4.8015 0.00000 406 4.8822 0.00000 407 5.0012 0.00000 408 5.1899 0.00000 409 5.2980 0.00000 410 5.3955 0.00000 411 5.4648 0.00000 412 5.5677 0.00000 413 5.6536 0.00000 414 5.7534 0.00000 415 5.8277 0.00000 416 5.8354 0.00000 417 5.9096 0.00000 418 5.9336 0.00000 419 5.9469 0.00000 420 6.0135 0.00000 421 6.0333 0.00000 422 6.0631 0.00000 423 6.1041 0.00000 424 6.1540 0.00000 425 6.1875 0.00000 426 6.3009 0.00000 427 6.3402 0.00000 428 6.3985 0.00000 429 6.4699 0.00000 430 6.4901 0.00000 431 6.5312 0.00000 432 6.5748 0.00000 433 6.5862 0.00000 434 6.6101 0.00000 435 6.6599 0.00000 436 6.6812 0.00000 437 6.6988 0.00000 438 6.7513 0.00000 439 6.8828 0.00000 440 6.9744 0.00000 441 7.0258 0.00000 442 7.1121 0.00000 443 7.2141 0.00000 444 7.2806 0.00000 445 7.3320 0.00000 446 7.3579 0.00000 447 7.3888 0.00000 448 7.4788 0.00000 Fermi energy: -0.1572249997 spin component 2 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.5171 1.00000 2 -21.9529 1.00000 3 -21.2705 1.00000 4 -21.0888 1.00000 5 -10.6520 1.00000 6 -9.7419 1.00000 7 -9.6686 1.00000 8 -9.0956 1.00000 9 -8.3891 1.00000 10 -7.9110 1.00000 11 -7.9057 1.00000 12 -7.9019 1.00000 13 -7.8995 1.00000 14 -7.8960 1.00000 15 -7.8916 1.00000 16 -7.3079 1.00000 17 -7.2389 1.00000 18 -7.2188 1.00000 19 -6.9750 1.00000 20 -6.9727 1.00000 21 -6.9697 1.00000 22 -6.8371 1.00000 23 -6.8305 1.00000 24 -6.8296 1.00000 25 -6.8275 1.00000 26 -6.8241 1.00000 27 -6.8192 1.00000 28 -6.8119 1.00000 29 -6.8100 1.00000 30 -6.8087 1.00000 31 -6.7686 1.00000 32 -6.7481 1.00000 33 -6.5075 1.00000 34 -6.3696 1.00000 35 -6.3653 1.00000 36 -6.3592 1.00000 37 -6.0830 1.00000 38 -6.0761 1.00000 39 -6.0714 1.00000 40 -6.0691 1.00000 41 -6.0672 1.00000 42 -6.0628 1.00000 43 -6.0626 1.00000 44 -6.0619 1.00000 45 -6.0565 1.00000 46 -6.0529 1.00000 47 -6.0521 1.00000 48 -6.0506 1.00000 49 -6.0474 1.00000 50 -6.0457 1.00000 51 -6.0437 1.00000 52 -5.9730 1.00000 53 -5.9685 1.00000 54 -5.9669 1.00000 55 -5.9093 1.00000 56 -5.9019 1.00000 57 -5.8966 1.00000 58 -5.8910 1.00000 59 -5.8908 1.00000 60 -5.8858 1.00000 61 -5.7386 1.00000 62 -5.7269 1.00000 63 -5.7144 1.00000 64 -5.7110 1.00000 65 -5.7080 1.00000 66 -5.7042 1.00000 67 -5.5903 1.00000 68 -5.5825 1.00000 69 -5.5772 1.00000 70 -5.5742 1.00000 71 -5.5710 1.00000 72 -5.5684 1.00000 73 -5.4439 1.00000 74 -5.2446 1.00000 75 -5.2324 1.00000 76 -5.2320 1.00000 77 -5.2268 1.00000 78 -5.2260 1.00000 79 -5.2205 1.00000 80 -5.1590 1.00000 81 -5.1379 1.00000 82 -5.1347 1.00000 83 -5.1069 1.00000 84 -5.0693 1.00000 85 -5.0670 1.00000 86 -5.0655 1.00000 87 -5.0599 1.00000 88 -5.0364 1.00000 89 -5.0328 1.00000 90 -5.0327 1.00000 91 -5.0261 1.00000 92 -5.0245 1.00000 93 -5.0193 1.00000 94 -5.0146 1.00000 95 -4.7996 1.00000 96 -4.6571 1.00000 97 -4.6235 1.00000 98 -4.6207 1.00000 99 -4.6183 1.00000 100 -4.6060 1.00000 101 -4.5982 1.00000 102 -4.5764 1.00000 103 -4.5702 1.00000 104 -4.5688 1.00000 105 -4.5659 1.00000 106 -4.5612 1.00000 107 -4.5550 1.00000 108 -4.5525 1.00000 109 -4.5508 1.00000 110 -4.5500 1.00000 111 -4.5423 1.00000 112 -4.5348 1.00000 113 -4.4989 1.00000 114 -4.4358 1.00000 115 -4.4267 1.00000 116 -4.4244 1.00000 117 -4.4169 1.00000 118 -4.4165 1.00000 119 -4.3617 1.00000 120 -4.2834 1.00000 121 -4.1524 1.00000 122 -4.1472 1.00000 123 -4.1408 1.00000 124 -4.1368 1.00000 125 -4.1307 1.00000 126 -4.1257 1.00000 127 -4.1215 1.00000 128 -4.1175 1.00000 129 -4.0772 1.00000 130 -4.0579 1.00000 131 -4.0545 1.00000 132 -4.0449 1.00000 133 -4.0271 1.00000 134 -4.0116 1.00000 135 -3.9880 1.00000 136 -3.9803 1.00000 137 -3.9728 1.00000 138 -3.9682 1.00000 139 -3.9657 1.00000 140 -3.9091 1.00000 141 -3.8541 1.00000 142 -3.8451 1.00000 143 -3.8367 1.00000 144 -3.8343 1.00000 145 -3.8316 1.00000 146 -3.8148 1.00000 147 -3.8103 1.00000 148 -3.8086 1.00000 149 -3.8021 1.00000 150 -3.6983 1.00000 151 -3.6970 1.00000 152 -3.6116 1.00000 153 -3.6033 1.00000 154 -3.6028 1.00000 155 -3.5986 1.00000 156 -3.5887 1.00000 157 -3.5808 1.00000 158 -3.5039 1.00000 159 -3.4948 1.00000 160 -3.4902 1.00000 161 -3.3839 1.00000 162 -3.3669 1.00000 163 -3.3549 1.00000 164 -3.3503 1.00000 165 -3.3489 1.00000 166 -3.3454 1.00000 167 -3.3336 1.00000 168 -3.2783 1.00000 169 -3.2695 1.00000 170 -3.2503 1.00000 171 -3.2491 1.00000 172 -3.2410 1.00000 173 -3.2348 1.00000 174 -3.2321 1.00000 175 -3.2225 1.00000 176 -3.1948 1.00000 177 -3.1808 1.00000 178 -3.1730 1.00000 179 -3.1620 1.00000 180 -3.1567 1.00000 181 -3.1543 1.00000 182 -3.1520 1.00000 183 -3.1500 1.00000 184 -3.1487 1.00000 185 -3.1466 1.00000 186 -3.1437 1.00000 187 -3.1416 1.00000 188 -3.1369 1.00000 189 -3.1286 1.00000 190 -3.1239 1.00000 191 -3.1203 1.00000 192 -3.1180 1.00000 193 -3.1105 1.00000 194 -3.1056 1.00000 195 -3.1009 1.00000 196 -3.0236 1.00000 197 -3.0204 1.00000 198 -3.0156 1.00000 199 -3.0090 1.00000 200 -3.0064 1.00000 201 -3.0014 1.00000 202 -2.9757 1.00000 203 -2.9628 1.00000 204 -2.9576 1.00000 205 -2.9387 1.00000 206 -2.9290 1.00000 207 -2.9217 1.00000 208 -2.8877 1.00000 209 -2.8557 1.00000 210 -2.8533 1.00000 211 -2.8448 1.00000 212 -2.8344 1.00000 213 -2.8324 1.00000 214 -2.8216 1.00000 215 -2.8156 1.00000 216 -2.8082 1.00000 217 -2.7253 1.00000 218 -2.6847 1.00000 219 -2.4430 1.00000 220 -2.4404 1.00000 221 -2.4370 1.00000 222 -2.4323 1.00000 223 -2.4261 1.00000 224 -2.4236 1.00000 225 -2.3874 1.00000 226 -2.3849 1.00000 227 -2.3803 1.00000 228 -2.3767 1.00000 229 -2.3755 1.00000 230 -2.3672 1.00000 231 -2.3181 1.00000 232 -2.3124 1.00000 233 -2.3076 1.00000 234 -2.2592 1.00000 235 -2.2486 1.00000 236 -2.2369 1.00000 237 -2.1737 1.00000 238 -2.1718 1.00000 239 -2.1679 1.00000 240 -2.1611 1.00000 241 -2.1586 1.00000 242 -2.1459 1.00000 243 -2.0974 1.00000 244 -2.0947 1.00000 245 -2.0898 1.00000 246 -2.0866 1.00000 247 -2.0501 1.00000 248 -1.9873 1.00000 249 -1.8094 1.00000 250 -1.7987 1.00000 251 -1.7964 1.00000 252 -1.7769 1.00000 253 -1.7735 1.00000 254 -1.7692 1.00000 255 -1.7307 1.00000 256 -1.7282 1.00000 257 -1.7263 1.00000 258 -1.7100 1.00000 259 -1.7077 1.00000 260 -1.7047 1.00000 261 -1.7000 1.00000 262 -1.6939 1.00000 263 -1.6729 1.00000 264 -1.6716 1.00000 265 -1.6667 1.00000 266 -1.6651 1.00000 267 -1.6586 1.00000 268 -1.6523 1.00000 269 -1.5095 1.00000 270 -1.4987 1.00000 271 -1.4976 1.00000 272 -1.4816 1.00000 273 -1.4773 1.00000 274 -1.4727 1.00000 275 -1.4492 1.00000 276 -1.4459 1.00000 277 -1.4301 1.00000 278 -1.4222 1.00000 279 -1.4136 1.00000 280 -1.3957 1.00000 281 -1.3796 1.00000 282 -1.3725 1.00000 283 -1.3693 1.00000 284 -1.3647 1.00000 285 -1.3374 1.00000 286 -1.3323 1.00000 287 -1.3037 1.00000 288 -1.2316 1.00000 289 -1.2232 1.00000 290 -1.2141 1.00000 291 -1.2084 1.00000 292 -1.2068 1.00000 293 -1.1993 1.00000 294 -1.1912 1.00000 295 -1.1067 1.00000 296 -1.1012 1.00000 297 -1.0952 1.00000 298 -0.9252 1.00000 299 -0.9207 1.00000 300 -0.8785 1.00000 301 -0.7151 1.00000 302 -0.7057 1.00000 303 -0.6979 1.00000 304 -0.6873 1.00000 305 -0.6842 1.00000 306 -0.6805 1.00000 307 -0.6291 1.00000 308 -0.6258 1.00000 309 -0.5926 1.00000 310 -0.5056 1.00000 311 -0.4951 1.00000 312 -0.4915 1.00000 313 -0.4855 1.00000 314 -0.4543 1.00000 315 -0.4309 1.00000 316 -0.3771 1.00000 317 -0.3617 1.00000 318 -0.3276 1.00001 319 -0.2938 1.00039 320 -0.2917 1.00048 321 -0.2865 1.00078 322 -0.1833 0.88148 323 -0.1822 0.86964 324 -0.1386 0.20729 325 -0.1318 0.12530 326 -0.1268 0.07612 327 -0.1211 0.03237 328 -0.1167 0.00730 329 -0.1133 -0.00750 330 -0.1121 -0.01194 331 -0.1073 -0.02489 332 -0.1062 -0.02720 333 -0.1041 -0.03040 334 -0.0950 -0.03540 335 -0.0844 -0.02958 336 -0.0478 -0.00414 337 -0.0467 -0.00382 338 -0.0456 -0.00352 339 0.0786 -0.00000 340 0.0938 -0.00000 341 0.0981 -0.00000 342 0.1046 -0.00000 343 0.1251 -0.00000 344 0.1279 -0.00000 345 0.1292 -0.00000 346 0.1373 -0.00000 347 0.1434 -0.00000 348 0.1447 -0.00000 349 0.1452 -0.00000 350 0.1496 -0.00000 351 0.1536 -0.00000 352 0.2024 -0.00000 353 0.2502 -0.00000 354 0.4180 -0.00000 355 0.4255 -0.00000 356 0.4324 -0.00000 357 0.4591 -0.00000 358 0.4595 -0.00000 359 0.4605 -0.00000 360 0.5280 -0.00000 361 0.7860 -0.00000 362 0.7903 -0.00000 363 0.8004 -0.00000 364 0.8435 -0.00000 365 1.9116 0.00000 366 1.9138 0.00000 367 1.9164 0.00000 368 1.9182 0.00000 369 1.9196 0.00000 370 1.9205 0.00000 371 2.1559 0.00000 372 2.1732 0.00000 373 2.1931 0.00000 374 2.2089 0.00000 375 2.2278 0.00000 376 2.2379 0.00000 377 2.2444 0.00000 378 2.2485 0.00000 379 2.3772 0.00000 380 2.4328 0.00000 381 2.4402 0.00000 382 2.4470 0.00000 383 2.4518 0.00000 384 2.4674 0.00000 385 2.4859 0.00000 386 2.5798 0.00000 387 2.5864 0.00000 388 2.6015 0.00000 389 2.9199 0.00000 390 2.9231 0.00000 391 2.9316 0.00000 392 3.5086 0.00000 393 3.5347 0.00000 394 3.5480 0.00000 395 3.5588 0.00000 396 3.6009 0.00000 397 3.6377 0.00000 398 4.2439 0.00000 399 4.3623 0.00000 400 4.4071 0.00000 401 4.5085 0.00000 402 4.5236 0.00000 403 4.6141 0.00000 404 4.7584 0.00000 405 5.0021 0.00000 406 5.2354 0.00000 407 5.2943 0.00000 408 5.3241 0.00000 409 5.3766 0.00000 410 5.3904 0.00000 411 5.4142 0.00000 412 5.4682 0.00000 413 5.4928 0.00000 414 5.5187 0.00000 415 5.7157 0.00000 416 5.8484 0.00000 417 5.9006 0.00000 418 5.9211 0.00000 419 5.9354 0.00000 420 5.9609 0.00000 421 6.0118 0.00000 422 6.0639 0.00000 423 6.1179 0.00000 424 6.2923 0.00000 425 6.3185 0.00000 426 6.3968 0.00000 427 6.4148 0.00000 428 6.4372 0.00000 429 6.5085 0.00000 430 6.5541 0.00000 431 6.7454 0.00000 432 7.0303 0.00000 433 7.1843 0.00000 434 7.1964 0.00000 435 7.2165 0.00000 436 7.2230 0.00000 437 7.2950 0.00000 438 7.3416 0.00000 439 7.4611 0.00000 440 7.4954 0.00000 441 8.5102 0.00000 442 8.5886 0.00000 443 8.6466 0.00000 444 8.6681 0.00000 445 8.7963 0.00000 446 8.8325 0.00000 447 8.9016 0.00000 448 9.0820 0.00000 k-point 2 : 0.3333 -0.0000 0.0000 band No. band energies occupation 1 -23.5170 1.00000 2 -21.9528 1.00000 3 -21.2704 1.00000 4 -21.0888 1.00000 5 -10.6519 1.00000 6 -9.6690 1.00000 7 -9.4978 1.00000 8 -9.0957 1.00000 9 -8.8177 1.00000 10 -8.2089 1.00000 11 -8.2052 1.00000 12 -8.1489 1.00000 13 -7.5140 1.00000 14 -7.3211 1.00000 15 -7.3163 1.00000 16 -7.2553 1.00000 17 -7.1865 1.00000 18 -7.0356 1.00000 19 -6.9945 1.00000 20 -6.9824 1.00000 21 -6.9791 1.00000 22 -6.9770 1.00000 23 -6.8053 1.00000 24 -6.8010 1.00000 25 -6.7693 1.00000 26 -6.7504 1.00000 27 -6.7444 1.00000 28 -6.6451 1.00000 29 -6.6423 1.00000 30 -6.6108 1.00000 31 -6.5805 1.00000 32 -6.5749 1.00000 33 -6.5272 1.00000 34 -6.4798 1.00000 35 -6.4651 1.00000 36 -6.4317 1.00000 37 -6.3624 1.00000 38 -6.3584 1.00000 39 -6.3487 1.00000 40 -6.2526 1.00000 41 -6.2429 1.00000 42 -6.2400 1.00000 43 -6.2137 1.00000 44 -6.2126 1.00000 45 -6.1088 1.00000 46 -6.1032 1.00000 47 -6.0920 1.00000 48 -6.0592 1.00000 49 -6.0094 1.00000 50 -6.0034 1.00000 51 -5.9285 1.00000 52 -5.9272 1.00000 53 -5.9117 1.00000 54 -5.9037 1.00000 55 -5.8891 1.00000 56 -5.8874 1.00000 57 -5.8690 1.00000 58 -5.8630 1.00000 59 -5.8485 1.00000 60 -5.8460 1.00000 61 -5.8400 1.00000 62 -5.8320 1.00000 63 -5.8217 1.00000 64 -5.8186 1.00000 65 -5.7554 1.00000 66 -5.7521 1.00000 67 -5.6792 1.00000 68 -5.6680 1.00000 69 -5.6160 1.00000 70 -5.6063 1.00000 71 -5.5795 1.00000 72 -5.5269 1.00000 73 -5.5010 1.00000 74 -5.4877 1.00000 75 -5.4839 1.00000 76 -5.4153 1.00000 77 -5.4124 1.00000 78 -5.3805 1.00000 79 -5.2997 1.00000 80 -5.2932 1.00000 81 -5.1910 1.00000 82 -5.1791 1.00000 83 -5.1222 1.00000 84 -5.1098 1.00000 85 -5.0809 1.00000 86 -5.0656 1.00000 87 -5.0545 1.00000 88 -4.9795 1.00000 89 -4.9679 1.00000 90 -4.9517 1.00000 91 -4.9388 1.00000 92 -4.9208 1.00000 93 -4.8966 1.00000 94 -4.8841 1.00000 95 -4.8726 1.00000 96 -4.8392 1.00000 97 -4.7999 1.00000 98 -4.7740 1.00000 99 -4.7589 1.00000 100 -4.7169 1.00000 101 -4.7031 1.00000 102 -4.6710 1.00000 103 -4.6660 1.00000 104 -4.6388 1.00000 105 -4.6319 1.00000 106 -4.6071 1.00000 107 -4.5892 1.00000 108 -4.5719 1.00000 109 -4.5218 1.00000 110 -4.5053 1.00000 111 -4.4910 1.00000 112 -4.4708 1.00000 113 -4.4512 1.00000 114 -4.4432 1.00000 115 -4.4021 1.00000 116 -4.3909 1.00000 117 -4.3515 1.00000 118 -4.3149 1.00000 119 -4.2593 1.00000 120 -4.2546 1.00000 121 -4.2258 1.00000 122 -4.2155 1.00000 123 -4.1745 1.00000 124 -4.1429 1.00000 125 -4.1372 1.00000 126 -4.0726 1.00000 127 -4.0623 1.00000 128 -4.0593 1.00000 129 -4.0515 1.00000 130 -4.0308 1.00000 131 -4.0224 1.00000 132 -3.9839 1.00000 133 -3.9607 1.00000 134 -3.9528 1.00000 135 -3.9465 1.00000 136 -3.9407 1.00000 137 -3.9218 1.00000 138 -3.9048 1.00000 139 -3.8891 1.00000 140 -3.8728 1.00000 141 -3.8469 1.00000 142 -3.8385 1.00000 143 -3.8232 1.00000 144 -3.8171 1.00000 145 -3.7843 1.00000 146 -3.7748 1.00000 147 -3.7409 1.00000 148 -3.6759 1.00000 149 -3.6622 1.00000 150 -3.6505 1.00000 151 -3.6410 1.00000 152 -3.6318 1.00000 153 -3.6267 1.00000 154 -3.6141 1.00000 155 -3.5751 1.00000 156 -3.5564 1.00000 157 -3.5480 1.00000 158 -3.5265 1.00000 159 -3.5216 1.00000 160 -3.4928 1.00000 161 -3.4797 1.00000 162 -3.4499 1.00000 163 -3.4443 1.00000 164 -3.4387 1.00000 165 -3.4347 1.00000 166 -3.4224 1.00000 167 -3.4142 1.00000 168 -3.3933 1.00000 169 -3.3863 1.00000 170 -3.3785 1.00000 171 -3.3760 1.00000 172 -3.3301 1.00000 173 -3.3270 1.00000 174 -3.3214 1.00000 175 -3.3023 1.00000 176 -3.2800 1.00000 177 -3.2753 1.00000 178 -3.2667 1.00000 179 -3.2520 1.00000 180 -3.2392 1.00000 181 -3.2357 1.00000 182 -3.2237 1.00000 183 -3.1946 1.00000 184 -3.1706 1.00000 185 -3.1617 1.00000 186 -3.1455 1.00000 187 -3.1248 1.00000 188 -3.1143 1.00000 189 -3.1021 1.00000 190 -3.0987 1.00000 191 -3.0897 1.00000 192 -3.0799 1.00000 193 -3.0729 1.00000 194 -3.0667 1.00000 195 -3.0551 1.00000 196 -3.0463 1.00000 197 -3.0389 1.00000 198 -3.0287 1.00000 199 -2.9871 1.00000 200 -2.9770 1.00000 201 -2.8979 1.00000 202 -2.8884 1.00000 203 -2.8518 1.00000 204 -2.8090 1.00000 205 -2.7999 1.00000 206 -2.7817 1.00000 207 -2.7775 1.00000 208 -2.7623 1.00000 209 -2.7480 1.00000 210 -2.7171 1.00000 211 -2.6779 1.00000 212 -2.6632 1.00000 213 -2.6548 1.00000 214 -2.6499 1.00000 215 -2.6334 1.00000 216 -2.5139 1.00000 217 -2.4991 1.00000 218 -2.4908 1.00000 219 -2.4844 1.00000 220 -2.4620 1.00000 221 -2.4443 1.00000 222 -2.3431 1.00000 223 -2.3366 1.00000 224 -2.3291 1.00000 225 -2.3197 1.00000 226 -2.3185 1.00000 227 -2.3111 1.00000 228 -2.3073 1.00000 229 -2.3036 1.00000 230 -2.2863 1.00000 231 -2.2816 1.00000 232 -2.2732 1.00000 233 -2.2383 1.00000 234 -2.2231 1.00000 235 -2.2122 1.00000 236 -2.2008 1.00000 237 -2.1945 1.00000 238 -2.1260 1.00000 239 -2.1190 1.00000 240 -2.1046 1.00000 241 -2.0965 1.00000 242 -2.0680 1.00000 243 -2.0521 1.00000 244 -2.0278 1.00000 245 -1.9877 1.00000 246 -1.9385 1.00000 247 -1.9142 1.00000 248 -1.8993 1.00000 249 -1.8690 1.00000 250 -1.8663 1.00000 251 -1.8430 1.00000 252 -1.8356 1.00000 253 -1.7685 1.00000 254 -1.7478 1.00000 255 -1.7356 1.00000 256 -1.7151 1.00000 257 -1.6582 1.00000 258 -1.6472 1.00000 259 -1.5774 1.00000 260 -1.5569 1.00000 261 -1.5535 1.00000 262 -1.5348 1.00000 263 -1.5244 1.00000 264 -1.5151 1.00000 265 -1.5083 1.00000 266 -1.4677 1.00000 267 -1.4536 1.00000 268 -1.3802 1.00000 269 -1.3693 1.00000 270 -1.3476 1.00000 271 -1.3454 1.00000 272 -1.3335 1.00000 273 -1.3180 1.00000 274 -1.2958 1.00000 275 -1.2812 1.00000 276 -1.2708 1.00000 277 -1.2598 1.00000 278 -1.2542 1.00000 279 -1.2483 1.00000 280 -1.2449 1.00000 281 -1.2174 1.00000 282 -1.2098 1.00000 283 -1.1946 1.00000 284 -1.1780 1.00000 285 -1.1537 1.00000 286 -1.1473 1.00000 287 -1.1278 1.00000 288 -1.1014 1.00000 289 -1.0861 1.00000 290 -1.0521 1.00000 291 -1.0430 1.00000 292 -1.0073 1.00000 293 -0.9910 1.00000 294 -0.9889 1.00000 295 -0.9827 1.00000 296 -0.9723 1.00000 297 -0.9389 1.00000 298 -0.8355 1.00000 299 -0.8224 1.00000 300 -0.7923 1.00000 301 -0.7815 1.00000 302 -0.7690 1.00000 303 -0.7608 1.00000 304 -0.7487 1.00000 305 -0.7183 1.00000 306 -0.7013 1.00000 307 -0.6621 1.00000 308 -0.6482 1.00000 309 -0.6330 1.00000 310 -0.6018 1.00000 311 -0.5858 1.00000 312 -0.5795 1.00000 313 -0.5712 1.00000 314 -0.5334 1.00000 315 -0.5187 1.00000 316 -0.5164 1.00000 317 -0.4776 1.00000 318 -0.4724 1.00000 319 -0.4624 1.00000 320 -0.4360 1.00000 321 -0.4095 1.00000 322 -0.3993 1.00000 323 -0.3647 1.00000 324 -0.3614 1.00000 325 -0.3468 1.00000 326 -0.3409 1.00000 327 -0.3359 1.00000 328 -0.3221 1.00002 329 -0.3158 1.00003 330 -0.2865 1.00078 331 -0.2842 1.00096 332 -0.2777 1.00172 333 -0.2705 1.00310 334 -0.2639 1.00507 335 -0.2569 1.00814 336 -0.2215 1.03493 337 -0.1724 0.74399 338 -0.1478 0.34298 339 -0.1423 0.25876 340 -0.1330 0.13851 341 -0.0947 -0.03535 342 -0.0828 -0.02818 343 -0.0777 -0.02355 344 -0.0749 -0.02090 345 -0.0674 -0.01458 346 -0.0606 -0.00990 347 -0.0386 -0.00200 348 -0.0372 -0.00178 349 0.0811 -0.00000 350 0.1131 -0.00000 351 0.1194 -0.00000 352 0.1494 -0.00000 353 0.1566 -0.00000 354 0.1794 -0.00000 355 0.1858 -0.00000 356 0.1927 -0.00000 357 0.3838 -0.00000 358 0.5002 -0.00000 359 0.5232 -0.00000 360 0.5263 -0.00000 361 0.6146 -0.00000 362 0.6545 -0.00000 363 0.7005 -0.00000 364 0.7096 -0.00000 365 0.7468 -0.00000 366 0.8357 -0.00000 367 1.3227 0.00000 368 1.4600 0.00000 369 1.4656 0.00000 370 1.5263 0.00000 371 1.6204 0.00000 372 1.7223 0.00000 373 1.7678 0.00000 374 1.8325 0.00000 375 1.8344 0.00000 376 1.9113 0.00000 377 2.0097 0.00000 378 2.1527 0.00000 379 2.1614 0.00000 380 2.3362 0.00000 381 2.3426 0.00000 382 2.7795 0.00000 383 2.8141 0.00000 384 2.8384 0.00000 385 2.8646 0.00000 386 3.0112 0.00000 387 3.1082 0.00000 388 3.3771 0.00000 389 3.3798 0.00000 390 3.4063 0.00000 391 3.4246 0.00000 392 3.8021 0.00000 393 3.8439 0.00000 394 3.9370 0.00000 395 4.0115 0.00000 396 4.0829 0.00000 397 4.1463 0.00000 398 4.1707 0.00000 399 4.2966 0.00000 400 4.3155 0.00000 401 4.7226 0.00000 402 4.9557 0.00000 403 5.0819 0.00000 404 5.1101 0.00000 405 5.1131 0.00000 406 5.2154 0.00000 407 5.2920 0.00000 408 5.3228 0.00000 409 5.4117 0.00000 410 5.4355 0.00000 411 5.5031 0.00000 412 5.5643 0.00000 413 5.5921 0.00000 414 5.7090 0.00000 415 5.7968 0.00000 416 5.8177 0.00000 417 5.8947 0.00000 418 5.9048 0.00000 419 5.9839 0.00000 420 6.0145 0.00000 421 6.0268 0.00000 422 6.0420 0.00000 423 6.0484 0.00000 424 6.0611 0.00000 425 6.1066 0.00000 426 6.1410 0.00000 427 6.1767 0.00000 428 6.2235 0.00000 429 6.3242 0.00000 430 6.4552 0.00000 431 6.5219 0.00000 432 6.5707 0.00000 433 6.5885 0.00000 434 6.6974 0.00000 435 6.7470 0.00000 436 6.8036 0.00000 437 6.8215 0.00000 438 6.8320 0.00000 439 6.8490 0.00000 440 6.8966 0.00000 441 6.9141 0.00000 442 6.9543 0.00000 443 6.9943 0.00000 444 7.0195 0.00000 445 7.1083 0.00000 446 7.2323 0.00000 447 8.3271 0.00000 448 9.2904 0.00000 k-point 3 : 0.3333 0.3333 0.0000 band No. band energies occupation 1 -23.5170 1.00000 2 -21.9527 1.00000 3 -21.2704 1.00000 4 -21.0888 1.00000 5 -10.6519 1.00000 6 -9.6690 1.00000 7 -9.4977 1.00000 8 -9.0954 1.00000 9 -8.8181 1.00000 10 -8.2091 1.00000 11 -8.2046 1.00000 12 -8.1490 1.00000 13 -7.5138 1.00000 14 -7.3225 1.00000 15 -7.3149 1.00000 16 -7.2553 1.00000 17 -7.1894 1.00000 18 -7.0356 1.00000 19 -6.9952 1.00000 20 -6.9839 1.00000 21 -6.9776 1.00000 22 -6.9761 1.00000 23 -6.8017 1.00000 24 -6.7999 1.00000 25 -6.7699 1.00000 26 -6.7503 1.00000 27 -6.7449 1.00000 28 -6.6474 1.00000 29 -6.6399 1.00000 30 -6.6102 1.00000 31 -6.5778 1.00000 32 -6.5743 1.00000 33 -6.5173 1.00000 34 -6.4810 1.00000 35 -6.4679 1.00000 36 -6.4418 1.00000 37 -6.3636 1.00000 38 -6.3616 1.00000 39 -6.3541 1.00000 40 -6.2553 1.00000 41 -6.2437 1.00000 42 -6.2366 1.00000 43 -6.2136 1.00000 44 -6.2086 1.00000 45 -6.1092 1.00000 46 -6.1040 1.00000 47 -6.0925 1.00000 48 -6.0578 1.00000 49 -6.0033 1.00000 50 -6.0026 1.00000 51 -5.9349 1.00000 52 -5.9264 1.00000 53 -5.9090 1.00000 54 -5.9049 1.00000 55 -5.8900 1.00000 56 -5.8868 1.00000 57 -5.8708 1.00000 58 -5.8622 1.00000 59 -5.8434 1.00000 60 -5.8414 1.00000 61 -5.8359 1.00000 62 -5.8340 1.00000 63 -5.8240 1.00000 64 -5.8191 1.00000 65 -5.7575 1.00000 66 -5.7515 1.00000 67 -5.6785 1.00000 68 -5.6698 1.00000 69 -5.6195 1.00000 70 -5.6041 1.00000 71 -5.5784 1.00000 72 -5.5336 1.00000 73 -5.4997 1.00000 74 -5.4855 1.00000 75 -5.4834 1.00000 76 -5.4155 1.00000 77 -5.4121 1.00000 78 -5.3776 1.00000 79 -5.3010 1.00000 80 -5.2975 1.00000 81 -5.1891 1.00000 82 -5.1849 1.00000 83 -5.1173 1.00000 84 -5.1066 1.00000 85 -5.0730 1.00000 86 -5.0648 1.00000 87 -5.0605 1.00000 88 -4.9848 1.00000 89 -4.9718 1.00000 90 -4.9507 1.00000 91 -4.9396 1.00000 92 -4.9104 1.00000 93 -4.8963 1.00000 94 -4.8764 1.00000 95 -4.8717 1.00000 96 -4.8575 1.00000 97 -4.7957 1.00000 98 -4.7758 1.00000 99 -4.7510 1.00000 100 -4.7180 1.00000 101 -4.7031 1.00000 102 -4.6746 1.00000 103 -4.6677 1.00000 104 -4.6411 1.00000 105 -4.6354 1.00000 106 -4.6114 1.00000 107 -4.6008 1.00000 108 -4.5605 1.00000 109 -4.5179 1.00000 110 -4.5088 1.00000 111 -4.4907 1.00000 112 -4.4751 1.00000 113 -4.4542 1.00000 114 -4.4415 1.00000 115 -4.3970 1.00000 116 -4.3882 1.00000 117 -4.3504 1.00000 118 -4.3077 1.00000 119 -4.2601 1.00000 120 -4.2535 1.00000 121 -4.2339 1.00000 122 -4.2118 1.00000 123 -4.1884 1.00000 124 -4.1410 1.00000 125 -4.1202 1.00000 126 -4.0734 1.00000 127 -4.0624 1.00000 128 -4.0539 1.00000 129 -4.0412 1.00000 130 -4.0254 1.00000 131 -4.0213 1.00000 132 -4.0007 1.00000 133 -3.9626 1.00000 134 -3.9520 1.00000 135 -3.9460 1.00000 136 -3.9413 1.00000 137 -3.9279 1.00000 138 -3.9043 1.00000 139 -3.8860 1.00000 140 -3.8735 1.00000 141 -3.8521 1.00000 142 -3.8352 1.00000 143 -3.8248 1.00000 144 -3.8111 1.00000 145 -3.7770 1.00000 146 -3.7568 1.00000 147 -3.7491 1.00000 148 -3.6698 1.00000 149 -3.6611 1.00000 150 -3.6511 1.00000 151 -3.6413 1.00000 152 -3.6325 1.00000 153 -3.6284 1.00000 154 -3.6134 1.00000 155 -3.5757 1.00000 156 -3.5578 1.00000 157 -3.5489 1.00000 158 -3.5255 1.00000 159 -3.5226 1.00000 160 -3.4885 1.00000 161 -3.4849 1.00000 162 -3.4523 1.00000 163 -3.4455 1.00000 164 -3.4408 1.00000 165 -3.4372 1.00000 166 -3.4230 1.00000 167 -3.4144 1.00000 168 -3.3974 1.00000 169 -3.3912 1.00000 170 -3.3828 1.00000 171 -3.3770 1.00000 172 -3.3324 1.00000 173 -3.3247 1.00000 174 -3.3097 1.00000 175 -3.2985 1.00000 176 -3.2921 1.00000 177 -3.2731 1.00000 178 -3.2673 1.00000 179 -3.2599 1.00000 180 -3.2453 1.00000 181 -3.2366 1.00000 182 -3.2276 1.00000 183 -3.1832 1.00000 184 -3.1750 1.00000 185 -3.1629 1.00000 186 -3.1426 1.00000 187 -3.1364 1.00000 188 -3.1154 1.00000 189 -3.1011 1.00000 190 -3.0951 1.00000 191 -3.0843 1.00000 192 -3.0790 1.00000 193 -3.0720 1.00000 194 -3.0644 1.00000 195 -3.0524 1.00000 196 -3.0472 1.00000 197 -3.0437 1.00000 198 -3.0268 1.00000 199 -2.9906 1.00000 200 -2.9766 1.00000 201 -2.8958 1.00000 202 -2.8803 1.00000 203 -2.8693 1.00000 204 -2.8071 1.00000 205 -2.7946 1.00000 206 -2.7836 1.00000 207 -2.7724 1.00000 208 -2.7693 1.00000 209 -2.7371 1.00000 210 -2.7217 1.00000 211 -2.6757 1.00000 212 -2.6555 1.00000 213 -2.6539 1.00000 214 -2.6431 1.00000 215 -2.6331 1.00000 216 -2.5091 1.00000 217 -2.5012 1.00000 218 -2.4919 1.00000 219 -2.4874 1.00000 220 -2.4716 1.00000 221 -2.4502 1.00000 222 -2.3413 1.00000 223 -2.3356 1.00000 224 -2.3310 1.00000 225 -2.3228 1.00000 226 -2.3200 1.00000 227 -2.3161 1.00000 228 -2.3075 1.00000 229 -2.3020 1.00000 230 -2.2909 1.00000 231 -2.2800 1.00000 232 -2.2723 1.00000 233 -2.2384 1.00000 234 -2.2222 1.00000 235 -2.2081 1.00000 236 -2.1989 1.00000 237 -2.1935 1.00000 238 -2.1244 1.00000 239 -2.1175 1.00000 240 -2.1048 1.00000 241 -2.1017 1.00000 242 -2.0639 1.00000 243 -2.0504 1.00000 244 -2.0257 1.00000 245 -1.9797 1.00000 246 -1.9415 1.00000 247 -1.9119 1.00000 248 -1.9097 1.00000 249 -1.8695 1.00000 250 -1.8600 1.00000 251 -1.8408 1.00000 252 -1.8366 1.00000 253 -1.7638 1.00000 254 -1.7577 1.00000 255 -1.7346 1.00000 256 -1.7201 1.00000 257 -1.6534 1.00000 258 -1.6506 1.00000 259 -1.5728 1.00000 260 -1.5622 1.00000 261 -1.5546 1.00000 262 -1.5326 1.00000 263 -1.5200 1.00000 264 -1.5123 1.00000 265 -1.5061 1.00000 266 -1.4725 1.00000 267 -1.4546 1.00000 268 -1.3812 1.00000 269 -1.3652 1.00000 270 -1.3473 1.00000 271 -1.3408 1.00000 272 -1.3328 1.00000 273 -1.3212 1.00000 274 -1.2936 1.00000 275 -1.2900 1.00000 276 -1.2738 1.00000 277 -1.2655 1.00000 278 -1.2557 1.00000 279 -1.2511 1.00000 280 -1.2431 1.00000 281 -1.2182 1.00000 282 -1.2118 1.00000 283 -1.1953 1.00000 284 -1.1811 1.00000 285 -1.1553 1.00000 286 -1.1449 1.00000 287 -1.1293 1.00000 288 -1.0999 1.00000 289 -1.0773 1.00000 290 -1.0498 1.00000 291 -1.0454 1.00000 292 -1.0072 1.00000 293 -0.9909 1.00000 294 -0.9884 1.00000 295 -0.9821 1.00000 296 -0.9722 1.00000 297 -0.9463 1.00000 298 -0.8387 1.00000 299 -0.8229 1.00000 300 -0.7917 1.00000 301 -0.7802 1.00000 302 -0.7660 1.00000 303 -0.7630 1.00000 304 -0.7435 1.00000 305 -0.7189 1.00000 306 -0.6963 1.00000 307 -0.6664 1.00000 308 -0.6506 1.00000 309 -0.6320 1.00000 310 -0.6004 1.00000 311 -0.5844 1.00000 312 -0.5786 1.00000 313 -0.5686 1.00000 314 -0.5341 1.00000 315 -0.5162 1.00000 316 -0.5137 1.00000 317 -0.4773 1.00000 318 -0.4705 1.00000 319 -0.4635 1.00000 320 -0.4366 1.00000 321 -0.4061 1.00000 322 -0.4021 1.00000 323 -0.3723 1.00000 324 -0.3617 1.00000 325 -0.3444 1.00000 326 -0.3419 1.00000 327 -0.3312 1.00000 328 -0.3228 1.00001 329 -0.3161 1.00003 330 -0.2875 1.00071 331 -0.2822 1.00116 332 -0.2755 1.00206 333 -0.2733 1.00248 334 -0.2629 1.00545 335 -0.2561 1.00858 336 -0.2141 1.03412 337 -0.1722 0.74084 338 -0.1444 0.29132 339 -0.1406 0.23499 340 -0.1324 0.13128 341 -0.0926 -0.03482 342 -0.0828 -0.02813 343 -0.0797 -0.02537 344 -0.0737 -0.01989 345 -0.0694 -0.01612 346 -0.0658 -0.01338 347 -0.0397 -0.00220 348 -0.0367 -0.00172 349 0.0766 -0.00000 350 0.1067 -0.00000 351 0.1201 -0.00000 352 0.1491 -0.00000 353 0.1568 -0.00000 354 0.1817 -0.00000 355 0.1864 -0.00000 356 0.1935 -0.00000 357 0.3839 -0.00000 358 0.5005 -0.00000 359 0.5227 -0.00000 360 0.5251 -0.00000 361 0.6160 -0.00000 362 0.6540 -0.00000 363 0.7012 -0.00000 364 0.7110 -0.00000 365 0.7559 -0.00000 366 0.8343 -0.00000 367 1.3195 0.00000 368 1.4586 0.00000 369 1.4649 0.00000 370 1.5296 0.00000 371 1.6201 0.00000 372 1.7232 0.00000 373 1.7657 0.00000 374 1.8323 0.00000 375 1.8341 0.00000 376 1.9091 0.00000 377 2.0193 0.00000 378 2.1534 0.00000 379 2.1580 0.00000 380 2.3347 0.00000 381 2.3407 0.00000 382 2.7772 0.00000 383 2.8171 0.00000 384 2.8356 0.00000 385 2.8653 0.00000 386 3.0103 0.00000 387 3.1020 0.00000 388 3.3784 0.00000 389 3.3803 0.00000 390 3.4052 0.00000 391 3.4174 0.00000 392 3.7999 0.00000 393 3.8393 0.00000 394 3.9677 0.00000 395 3.9985 0.00000 396 4.0789 0.00000 397 4.1475 0.00000 398 4.1766 0.00000 399 4.2975 0.00000 400 4.3169 0.00000 401 4.6999 0.00000 402 4.9542 0.00000 403 5.0956 0.00000 404 5.1106 0.00000 405 5.1243 0.00000 406 5.2298 0.00000 407 5.2991 0.00000 408 5.3437 0.00000 409 5.3962 0.00000 410 5.4548 0.00000 411 5.5107 0.00000 412 5.5730 0.00000 413 5.5886 0.00000 414 5.7353 0.00000 415 5.7607 0.00000 416 5.7928 0.00000 417 5.8389 0.00000 418 5.9302 0.00000 419 5.9786 0.00000 420 5.9883 0.00000 421 6.0224 0.00000 422 6.0413 0.00000 423 6.0470 0.00000 424 6.0611 0.00000 425 6.0791 0.00000 426 6.1113 0.00000 427 6.1670 0.00000 428 6.2172 0.00000 429 6.3675 0.00000 430 6.4990 0.00000 431 6.5137 0.00000 432 6.5503 0.00000 433 6.6020 0.00000 434 6.6551 0.00000 435 6.7514 0.00000 436 6.7921 0.00000 437 6.8120 0.00000 438 6.8462 0.00000 439 6.8531 0.00000 440 6.9077 0.00000 441 6.9562 0.00000 442 7.0042 0.00000 443 7.0301 0.00000 444 7.0779 0.00000 445 7.1778 0.00000 446 7.2657 0.00000 447 7.9165 0.00000 448 10.1865 0.00000 k-point 4 : 0.0000 0.3333 0.0000 band No. band energies occupation 1 -23.5170 1.00000 2 -21.9527 1.00000 3 -21.2705 1.00000 4 -21.0888 1.00000 5 -10.6519 1.00000 6 -9.6694 1.00000 7 -9.4976 1.00000 8 -9.0959 1.00000 9 -8.8174 1.00000 10 -8.2076 1.00000 11 -8.2061 1.00000 12 -8.1487 1.00000 13 -7.5135 1.00000 14 -7.3199 1.00000 15 -7.3162 1.00000 16 -7.2565 1.00000 17 -7.1868 1.00000 18 -7.0339 1.00000 19 -6.9945 1.00000 20 -6.9833 1.00000 21 -6.9806 1.00000 22 -6.9784 1.00000 23 -6.8063 1.00000 24 -6.7989 1.00000 25 -6.7693 1.00000 26 -6.7503 1.00000 27 -6.7447 1.00000 28 -6.6450 1.00000 29 -6.6431 1.00000 30 -6.6109 1.00000 31 -6.5794 1.00000 32 -6.5740 1.00000 33 -6.5164 1.00000 34 -6.4789 1.00000 35 -6.4729 1.00000 36 -6.4394 1.00000 37 -6.3604 1.00000 38 -6.3591 1.00000 39 -6.3507 1.00000 40 -6.2528 1.00000 41 -6.2447 1.00000 42 -6.2382 1.00000 43 -6.2150 1.00000 44 -6.2114 1.00000 45 -6.1078 1.00000 46 -6.1052 1.00000 47 -6.0906 1.00000 48 -6.0563 1.00000 49 -6.0074 1.00000 50 -6.0020 1.00000 51 -5.9277 1.00000 52 -5.9246 1.00000 53 -5.9108 1.00000 54 -5.9051 1.00000 55 -5.8904 1.00000 56 -5.8878 1.00000 57 -5.8646 1.00000 58 -5.8630 1.00000 59 -5.8514 1.00000 60 -5.8436 1.00000 61 -5.8382 1.00000 62 -5.8302 1.00000 63 -5.8224 1.00000 64 -5.8185 1.00000 65 -5.7552 1.00000 66 -5.7522 1.00000 67 -5.6795 1.00000 68 -5.6695 1.00000 69 -5.6201 1.00000 70 -5.6102 1.00000 71 -5.5833 1.00000 72 -5.5212 1.00000 73 -5.5034 1.00000 74 -5.4877 1.00000 75 -5.4845 1.00000 76 -5.4160 1.00000 77 -5.4110 1.00000 78 -5.3800 1.00000 79 -5.2988 1.00000 80 -5.2944 1.00000 81 -5.1903 1.00000 82 -5.1821 1.00000 83 -5.1288 1.00000 84 -5.1113 1.00000 85 -5.0768 1.00000 86 -5.0648 1.00000 87 -5.0551 1.00000 88 -4.9873 1.00000 89 -4.9700 1.00000 90 -4.9560 1.00000 91 -4.9370 1.00000 92 -4.9083 1.00000 93 -4.8982 1.00000 94 -4.8801 1.00000 95 -4.8715 1.00000 96 -4.8406 1.00000 97 -4.8125 1.00000 98 -4.7730 1.00000 99 -4.7532 1.00000 100 -4.7189 1.00000 101 -4.6903 1.00000 102 -4.6703 1.00000 103 -4.6611 1.00000 104 -4.6413 1.00000 105 -4.6355 1.00000 106 -4.6086 1.00000 107 -4.5880 1.00000 108 -4.5630 1.00000 109 -4.5262 1.00000 110 -4.5039 1.00000 111 -4.4992 1.00000 112 -4.4805 1.00000 113 -4.4557 1.00000 114 -4.4408 1.00000 115 -4.4014 1.00000 116 -4.3871 1.00000 117 -4.3451 1.00000 118 -4.3032 1.00000 119 -4.2612 1.00000 120 -4.2560 1.00000 121 -4.2351 1.00000 122 -4.2119 1.00000 123 -4.1835 1.00000 124 -4.1460 1.00000 125 -4.1220 1.00000 126 -4.0708 1.00000 127 -4.0600 1.00000 128 -4.0562 1.00000 129 -4.0458 1.00000 130 -4.0234 1.00000 131 -4.0137 1.00000 132 -4.0074 1.00000 133 -3.9669 1.00000 134 -3.9585 1.00000 135 -3.9470 1.00000 136 -3.9365 1.00000 137 -3.9217 1.00000 138 -3.8970 1.00000 139 -3.8840 1.00000 140 -3.8746 1.00000 141 -3.8449 1.00000 142 -3.8388 1.00000 143 -3.8258 1.00000 144 -3.8180 1.00000 145 -3.7842 1.00000 146 -3.7775 1.00000 147 -3.7481 1.00000 148 -3.6727 1.00000 149 -3.6618 1.00000 150 -3.6541 1.00000 151 -3.6401 1.00000 152 -3.6293 1.00000 153 -3.6238 1.00000 154 -3.6110 1.00000 155 -3.5716 1.00000 156 -3.5575 1.00000 157 -3.5433 1.00000 158 -3.5267 1.00000 159 -3.5232 1.00000 160 -3.4950 1.00000 161 -3.4767 1.00000 162 -3.4551 1.00000 163 -3.4475 1.00000 164 -3.4398 1.00000 165 -3.4334 1.00000 166 -3.4228 1.00000 167 -3.4160 1.00000 168 -3.3978 1.00000 169 -3.3863 1.00000 170 -3.3815 1.00000 171 -3.3752 1.00000 172 -3.3339 1.00000 173 -3.3285 1.00000 174 -3.3146 1.00000 175 -3.2948 1.00000 176 -3.2817 1.00000 177 -3.2749 1.00000 178 -3.2708 1.00000 179 -3.2567 1.00000 180 -3.2414 1.00000 181 -3.2327 1.00000 182 -3.2271 1.00000 183 -3.1898 1.00000 184 -3.1768 1.00000 185 -3.1633 1.00000 186 -3.1419 1.00000 187 -3.1273 1.00000 188 -3.1149 1.00000 189 -3.1018 1.00000 190 -3.0982 1.00000 191 -3.0892 1.00000 192 -3.0820 1.00000 193 -3.0709 1.00000 194 -3.0657 1.00000 195 -3.0473 1.00000 196 -3.0440 1.00000 197 -3.0400 1.00000 198 -3.0220 1.00000 199 -3.0048 1.00000 200 -2.9776 1.00000 201 -2.8910 1.00000 202 -2.8844 1.00000 203 -2.8628 1.00000 204 -2.8061 1.00000 205 -2.7991 1.00000 206 -2.7847 1.00000 207 -2.7717 1.00000 208 -2.7616 1.00000 209 -2.7525 1.00000 210 -2.7293 1.00000 211 -2.6770 1.00000 212 -2.6663 1.00000 213 -2.6530 1.00000 214 -2.6412 1.00000 215 -2.6333 1.00000 216 -2.5110 1.00000 217 -2.5006 1.00000 218 -2.4906 1.00000 219 -2.4881 1.00000 220 -2.4719 1.00000 221 -2.4388 1.00000 222 -2.3423 1.00000 223 -2.3340 1.00000 224 -2.3269 1.00000 225 -2.3236 1.00000 226 -2.3171 1.00000 227 -2.3144 1.00000 228 -2.3089 1.00000 229 -2.3029 1.00000 230 -2.2924 1.00000 231 -2.2791 1.00000 232 -2.2623 1.00000 233 -2.2371 1.00000 234 -2.2205 1.00000 235 -2.2150 1.00000 236 -2.1987 1.00000 237 -2.1914 1.00000 238 -2.1235 1.00000 239 -2.1203 1.00000 240 -2.1026 1.00000 241 -2.0976 1.00000 242 -2.0614 1.00000 243 -2.0500 1.00000 244 -2.0413 1.00000 245 -1.9736 1.00000 246 -1.9381 1.00000 247 -1.9116 1.00000 248 -1.9055 1.00000 249 -1.8683 1.00000 250 -1.8578 1.00000 251 -1.8523 1.00000 252 -1.8388 1.00000 253 -1.7645 1.00000 254 -1.7553 1.00000 255 -1.7308 1.00000 256 -1.7249 1.00000 257 -1.6549 1.00000 258 -1.6473 1.00000 259 -1.5823 1.00000 260 -1.5577 1.00000 261 -1.5551 1.00000 262 -1.5312 1.00000 263 -1.5246 1.00000 264 -1.5107 1.00000 265 -1.5073 1.00000 266 -1.4674 1.00000 267 -1.4528 1.00000 268 -1.3798 1.00000 269 -1.3689 1.00000 270 -1.3501 1.00000 271 -1.3422 1.00000 272 -1.3360 1.00000 273 -1.3179 1.00000 274 -1.2912 1.00000 275 -1.2843 1.00000 276 -1.2696 1.00000 277 -1.2591 1.00000 278 -1.2523 1.00000 279 -1.2477 1.00000 280 -1.2412 1.00000 281 -1.2159 1.00000 282 -1.2122 1.00000 283 -1.1987 1.00000 284 -1.1802 1.00000 285 -1.1539 1.00000 286 -1.1456 1.00000 287 -1.1294 1.00000 288 -1.1059 1.00000 289 -1.0930 1.00000 290 -1.0504 1.00000 291 -1.0454 1.00000 292 -1.0054 1.00000 293 -0.9914 1.00000 294 -0.9854 1.00000 295 -0.9818 1.00000 296 -0.9659 1.00000 297 -0.9468 1.00000 298 -0.8339 1.00000 299 -0.8219 1.00000 300 -0.8090 1.00000 301 -0.7785 1.00000 302 -0.7696 1.00000 303 -0.7628 1.00000 304 -0.7272 1.00000 305 -0.7177 1.00000 306 -0.7030 1.00000 307 -0.6608 1.00000 308 -0.6492 1.00000 309 -0.6316 1.00000 310 -0.5951 1.00000 311 -0.5853 1.00000 312 -0.5806 1.00000 313 -0.5716 1.00000 314 -0.5335 1.00000 315 -0.5210 1.00000 316 -0.5195 1.00000 317 -0.4757 1.00000 318 -0.4706 1.00000 319 -0.4650 1.00000 320 -0.4357 1.00000 321 -0.4083 1.00000 322 -0.4010 1.00000 323 -0.3702 1.00000 324 -0.3597 1.00000 325 -0.3509 1.00000 326 -0.3444 1.00000 327 -0.3299 1.00001 328 -0.3209 1.00002 329 -0.3152 1.00004 330 -0.2897 1.00058 331 -0.2822 1.00116 332 -0.2766 1.00189 333 -0.2720 1.00275 334 -0.2649 1.00473 335 -0.2516 1.01130 336 -0.2281 1.03109 337 -0.1727 0.74808 338 -0.1487 0.35809 339 -0.1423 0.26014 340 -0.1293 0.09982 341 -0.0930 -0.03494 342 -0.0825 -0.02791 343 -0.0727 -0.01899 344 -0.0719 -0.01829 345 -0.0672 -0.01444 346 -0.0645 -0.01245 347 -0.0399 -0.00224 348 -0.0357 -0.00157 349 0.1012 -0.00000 350 0.1092 -0.00000 351 0.1207 -0.00000 352 0.1447 -0.00000 353 0.1551 -0.00000 354 0.1759 -0.00000 355 0.1892 -0.00000 356 0.1927 -0.00000 357 0.3726 -0.00000 358 0.5052 -0.00000 359 0.5237 -0.00000 360 0.5251 -0.00000 361 0.6297 -0.00000 362 0.6398 -0.00000 363 0.7045 -0.00000 364 0.7070 -0.00000 365 0.7568 -0.00000 366 0.8149 -0.00000 367 1.3232 0.00000 368 1.4617 0.00000 369 1.4661 0.00000 370 1.5065 0.00000 371 1.6328 0.00000 372 1.7365 0.00000 373 1.7680 0.00000 374 1.8302 0.00000 375 1.8350 0.00000 376 1.9320 0.00000 377 1.9931 0.00000 378 2.1491 0.00000 379 2.1592 0.00000 380 2.3326 0.00000 381 2.3417 0.00000 382 2.7872 0.00000 383 2.8165 0.00000 384 2.8307 0.00000 385 2.8590 0.00000 386 2.9927 0.00000 387 3.1371 0.00000 388 3.3764 0.00000 389 3.3809 0.00000 390 3.3894 0.00000 391 3.4279 0.00000 392 3.8159 0.00000 393 3.8547 0.00000 394 3.9359 0.00000 395 3.9829 0.00000 396 4.0977 0.00000 397 4.1394 0.00000 398 4.1608 0.00000 399 4.3053 0.00000 400 4.3179 0.00000 401 4.6919 0.00000 402 4.9505 0.00000 403 5.0997 0.00000 404 5.1093 0.00000 405 5.1633 0.00000 406 5.2106 0.00000 407 5.2976 0.00000 408 5.3576 0.00000 409 5.4019 0.00000 410 5.4528 0.00000 411 5.4971 0.00000 412 5.5429 0.00000 413 5.5813 0.00000 414 5.7270 0.00000 415 5.7678 0.00000 416 5.8278 0.00000 417 5.8459 0.00000 418 5.9108 0.00000 419 5.9752 0.00000 420 5.9940 0.00000 421 6.0220 0.00000 422 6.0390 0.00000 423 6.0493 0.00000 424 6.0591 0.00000 425 6.0721 0.00000 426 6.1166 0.00000 427 6.1681 0.00000 428 6.1853 0.00000 429 6.3401 0.00000 430 6.4681 0.00000 431 6.5118 0.00000 432 6.5712 0.00000 433 6.6604 0.00000 434 6.6981 0.00000 435 6.7359 0.00000 436 6.7726 0.00000 437 6.8212 0.00000 438 6.8331 0.00000 439 6.8597 0.00000 440 6.9369 0.00000 441 6.9696 0.00000 442 6.9942 0.00000 443 7.0239 0.00000 444 7.1351 0.00000 445 7.1949 0.00000 446 7.2807 0.00000 447 8.2513 0.00000 448 8.4944 0.00000 k-point 5 : -0.3333 0.3333 0.0000 band No. band energies occupation 1 -23.5170 1.00000 2 -21.9528 1.00000 3 -21.2705 1.00000 4 -21.0888 1.00000 5 -10.6519 1.00000 6 -9.6692 1.00000 7 -9.0988 1.00000 8 -9.0400 1.00000 9 -9.0302 1.00000 10 -9.0249 1.00000 11 -7.7177 1.00000 12 -7.7003 1.00000 13 -7.6939 1.00000 14 -7.3399 1.00000 15 -7.3376 1.00000 16 -7.3265 1.00000 17 -7.2445 1.00000 18 -6.8756 1.00000 19 -6.8657 1.00000 20 -6.8624 1.00000 21 -6.8564 1.00000 22 -6.8548 1.00000 23 -6.8463 1.00000 24 -6.7701 1.00000 25 -6.7495 1.00000 26 -6.6222 1.00000 27 -6.6006 1.00000 28 -6.5785 1.00000 29 -6.5723 1.00000 30 -6.5673 1.00000 31 -6.5606 1.00000 32 -6.5257 1.00000 33 -6.5039 1.00000 34 -6.5012 1.00000 35 -6.4962 1.00000 36 -6.4919 1.00000 37 -6.4846 1.00000 38 -6.4665 1.00000 39 -6.3692 1.00000 40 -6.3578 1.00000 41 -6.3518 1.00000 42 -6.3463 1.00000 43 -6.3413 1.00000 44 -6.3331 1.00000 45 -6.2966 1.00000 46 -6.2918 1.00000 47 -6.2882 1.00000 48 -6.0586 1.00000 49 -6.0557 1.00000 50 -6.0516 1.00000 51 -6.0479 1.00000 52 -6.0460 1.00000 53 -6.0416 1.00000 54 -5.9370 1.00000 55 -5.9266 1.00000 56 -5.9198 1.00000 57 -5.8835 1.00000 58 -5.8678 1.00000 59 -5.8612 1.00000 60 -5.8588 1.00000 61 -5.8575 1.00000 62 -5.8527 1.00000 63 -5.5911 1.00000 64 -5.5700 1.00000 65 -5.5685 1.00000 66 -5.5654 1.00000 67 -5.5615 1.00000 68 -5.5606 1.00000 69 -5.5583 1.00000 70 -5.5533 1.00000 71 -5.5475 1.00000 72 -5.5288 1.00000 73 -5.5167 1.00000 74 -5.5107 1.00000 75 -5.4320 1.00000 76 -5.4247 1.00000 77 -5.4188 1.00000 78 -5.4091 1.00000 79 -5.4022 1.00000 80 -5.3979 1.00000 81 -5.3917 1.00000 82 -5.2985 1.00000 83 -5.2910 1.00000 84 -5.2721 1.00000 85 -5.1009 1.00000 86 -5.0659 1.00000 87 -5.0559 1.00000 88 -4.9654 1.00000 89 -4.9521 1.00000 90 -4.9426 1.00000 91 -4.9402 1.00000 92 -4.9353 1.00000 93 -4.9306 1.00000 94 -4.9199 1.00000 95 -4.9122 1.00000 96 -4.9088 1.00000 97 -4.9013 1.00000 98 -4.8960 1.00000 99 -4.8079 1.00000 100 -4.7884 1.00000 101 -4.7871 1.00000 102 -4.7480 1.00000 103 -4.6720 1.00000 104 -4.6162 1.00000 105 -4.6053 1.00000 106 -4.5949 1.00000 107 -4.5886 1.00000 108 -4.5793 1.00000 109 -4.5739 1.00000 110 -4.5429 1.00000 111 -4.4447 1.00000 112 -4.4388 1.00000 113 -4.4216 1.00000 114 -4.3506 1.00000 115 -4.3270 1.00000 116 -4.3034 1.00000 117 -4.2809 1.00000 118 -4.2262 1.00000 119 -4.2192 1.00000 120 -4.2166 1.00000 121 -4.2132 1.00000 122 -4.2091 1.00000 123 -4.2082 1.00000 124 -4.2025 1.00000 125 -4.1994 1.00000 126 -4.1947 1.00000 127 -4.1879 1.00000 128 -4.1782 1.00000 129 -4.1250 1.00000 130 -4.0195 1.00000 131 -3.9436 1.00000 132 -3.9277 1.00000 133 -3.9212 1.00000 134 -3.8987 1.00000 135 -3.8940 1.00000 136 -3.8880 1.00000 137 -3.8847 1.00000 138 -3.8619 1.00000 139 -3.8494 1.00000 140 -3.8261 1.00000 141 -3.8179 1.00000 142 -3.7527 1.00000 143 -3.7491 1.00000 144 -3.7465 1.00000 145 -3.7396 1.00000 146 -3.7311 1.00000 147 -3.7298 1.00000 148 -3.6527 1.00000 149 -3.6460 1.00000 150 -3.6407 1.00000 151 -3.6354 1.00000 152 -3.6319 1.00000 153 -3.6306 1.00000 154 -3.6207 1.00000 155 -3.6041 1.00000 156 -3.5940 1.00000 157 -3.5812 1.00000 158 -3.5782 1.00000 159 -3.5556 1.00000 160 -3.5530 1.00000 161 -3.5433 1.00000 162 -3.5239 1.00000 163 -3.4979 1.00000 164 -3.4883 1.00000 165 -3.4674 1.00000 166 -3.4395 1.00000 167 -3.4282 1.00000 168 -3.3958 1.00000 169 -3.3809 1.00000 170 -3.3621 1.00000 171 -3.3555 1.00000 172 -3.3482 1.00000 173 -3.3399 1.00000 174 -3.3382 1.00000 175 -3.3335 1.00000 176 -3.3274 1.00000 177 -3.3238 1.00000 178 -3.3085 1.00000 179 -3.3008 1.00000 180 -3.2977 1.00000 181 -3.2871 1.00000 182 -3.2601 1.00000 183 -3.2556 1.00000 184 -3.2450 1.00000 185 -3.2132 1.00000 186 -3.2065 1.00000 187 -3.1948 1.00000 188 -3.1767 1.00000 189 -3.1721 1.00000 190 -3.1593 1.00000 191 -3.1274 1.00000 192 -3.1059 1.00000 193 -3.0528 1.00000 194 -3.0346 1.00000 195 -3.0311 1.00000 196 -3.0253 1.00000 197 -3.0147 1.00000 198 -2.9173 1.00000 199 -2.9122 1.00000 200 -2.9079 1.00000 201 -2.9025 1.00000 202 -2.8965 1.00000 203 -2.8769 1.00000 204 -2.8479 1.00000 205 -2.8395 1.00000 206 -2.8021 1.00000 207 -2.7639 1.00000 208 -2.7383 1.00000 209 -2.7306 1.00000 210 -2.7221 1.00000 211 -2.6370 1.00000 212 -2.6161 1.00000 213 -2.6076 1.00000 214 -2.3670 1.00000 215 -2.3545 1.00000 216 -2.3457 1.00000 217 -2.2903 1.00000 218 -2.2811 1.00000 219 -2.2726 1.00000 220 -2.2691 1.00000 221 -2.2656 1.00000 222 -2.2571 1.00000 223 -2.2428 1.00000 224 -2.2318 1.00000 225 -2.2249 1.00000 226 -2.1948 1.00000 227 -2.1814 1.00000 228 -2.1691 1.00000 229 -2.1558 1.00000 230 -2.1423 1.00000 231 -2.1292 1.00000 232 -2.1222 1.00000 233 -2.1169 1.00000 234 -2.1155 1.00000 235 -2.1061 1.00000 236 -2.0962 1.00000 237 -2.0845 1.00000 238 -2.0733 1.00000 239 -2.0145 1.00000 240 -2.0039 1.00000 241 -1.9959 1.00000 242 -1.9899 1.00000 243 -1.9861 1.00000 244 -1.9783 1.00000 245 -1.9629 1.00000 246 -1.9541 1.00000 247 -1.8880 1.00000 248 -1.8694 1.00000 249 -1.8591 1.00000 250 -1.8550 1.00000 251 -1.8480 1.00000 252 -1.8443 1.00000 253 -1.8311 1.00000 254 -1.8205 1.00000 255 -1.8167 1.00000 256 -1.8023 1.00000 257 -1.7933 1.00000 258 -1.7711 1.00000 259 -1.7510 1.00000 260 -1.7419 1.00000 261 -1.7383 1.00000 262 -1.5367 1.00000 263 -1.5128 1.00000 264 -1.4892 1.00000 265 -1.4164 1.00000 266 -1.4099 1.00000 267 -1.4044 1.00000 268 -1.3596 1.00000 269 -1.3509 1.00000 270 -1.3453 1.00000 271 -1.3416 1.00000 272 -1.3350 1.00000 273 -1.3188 1.00000 274 -1.2525 1.00000 275 -1.2455 1.00000 276 -1.2240 1.00000 277 -1.1504 1.00000 278 -1.1416 1.00000 279 -1.1402 1.00000 280 -1.1326 1.00000 281 -1.1293 1.00000 282 -1.1256 1.00000 283 -1.1123 1.00000 284 -1.0993 1.00000 285 -1.0828 1.00000 286 -1.0240 1.00000 287 -1.0019 1.00000 288 -0.9892 1.00000 289 -0.9799 1.00000 290 -0.9781 1.00000 291 -0.9729 1.00000 292 -0.9686 1.00000 293 -0.9651 1.00000 294 -0.9600 1.00000 295 -0.9576 1.00000 296 -0.9479 1.00000 297 -0.9368 1.00000 298 -0.9288 1.00000 299 -0.9204 1.00000 300 -0.9149 1.00000 301 -0.8758 1.00000 302 -0.8516 1.00000 303 -0.8174 1.00000 304 -0.7596 1.00000 305 -0.6896 1.00000 306 -0.6792 1.00000 307 -0.6736 1.00000 308 -0.6641 1.00000 309 -0.6584 1.00000 310 -0.6276 1.00000 311 -0.5692 1.00000 312 -0.5623 1.00000 313 -0.5540 1.00000 314 -0.5003 1.00000 315 -0.4938 1.00000 316 -0.4880 1.00000 317 -0.4832 1.00000 318 -0.4744 1.00000 319 -0.4668 1.00000 320 -0.4563 1.00000 321 -0.4517 1.00000 322 -0.4289 1.00000 323 -0.3979 1.00000 324 -0.3923 1.00000 325 -0.3891 1.00000 326 -0.3839 1.00000 327 -0.3778 1.00000 328 -0.3608 1.00000 329 -0.3469 1.00000 330 -0.3387 1.00000 331 -0.3320 1.00000 332 -0.3268 1.00001 333 -0.3235 1.00001 334 -0.3206 1.00002 335 -0.3188 1.00002 336 -0.3154 1.00004 337 -0.3113 1.00006 338 -0.3044 1.00013 339 -0.2948 1.00035 340 -0.2896 1.00058 341 -0.2783 1.00163 342 -0.2678 1.00382 343 -0.1841 0.89020 344 -0.0469 -0.00388 345 -0.0450 -0.00337 346 -0.0370 -0.00175 347 -0.0328 -0.00122 348 -0.0298 -0.00093 349 -0.0123 -0.00016 350 0.0103 -0.00001 351 0.0167 -0.00001 352 0.0275 -0.00000 353 0.2911 -0.00000 354 0.2956 -0.00000 355 0.3087 -0.00000 356 0.3134 -0.00000 357 0.3156 -0.00000 358 0.3202 -0.00000 359 0.5189 -0.00000 360 0.5272 -0.00000 361 0.5343 -0.00000 362 0.5424 -0.00000 363 0.5453 -0.00000 364 0.5465 -0.00000 365 0.6288 -0.00000 366 0.6636 -0.00000 367 0.6956 -0.00000 368 0.7999 -0.00000 369 1.0433 -0.00000 370 1.0569 -0.00000 371 1.1749 0.00000 372 1.5425 0.00000 373 1.5634 0.00000 374 1.5713 0.00000 375 1.5737 0.00000 376 1.6318 0.00000 377 1.6936 0.00000 378 2.5513 0.00000 379 2.5930 0.00000 380 2.6362 0.00000 381 2.7114 0.00000 382 2.7558 0.00000 383 2.8645 0.00000 384 3.1481 0.00000 385 3.1530 0.00000 386 3.1556 0.00000 387 3.6182 0.00000 388 3.6274 0.00000 389 3.6324 0.00000 390 3.7817 0.00000 391 3.8282 0.00000 392 3.8335 0.00000 393 3.8553 0.00000 394 3.8783 0.00000 395 3.9697 0.00000 396 4.0821 0.00000 397 4.0920 0.00000 398 4.1038 0.00000 399 4.4911 0.00000 400 4.4952 0.00000 401 4.5024 0.00000 402 4.7449 0.00000 403 4.7724 0.00000 404 4.7972 0.00000 405 4.8016 0.00000 406 4.8949 0.00000 407 5.0156 0.00000 408 5.1948 0.00000 409 5.3176 0.00000 410 5.4038 0.00000 411 5.4785 0.00000 412 5.5685 0.00000 413 5.6674 0.00000 414 5.7492 0.00000 415 5.8269 0.00000 416 5.8504 0.00000 417 5.9036 0.00000 418 5.9281 0.00000 419 5.9429 0.00000 420 6.0164 0.00000 421 6.0369 0.00000 422 6.0726 0.00000 423 6.1341 0.00000 424 6.1937 0.00000 425 6.2450 0.00000 426 6.3390 0.00000 427 6.3724 0.00000 428 6.4185 0.00000 429 6.4708 0.00000 430 6.4910 0.00000 431 6.5323 0.00000 432 6.5806 0.00000 433 6.5865 0.00000 434 6.6326 0.00000 435 6.6654 0.00000 436 6.6821 0.00000 437 6.7037 0.00000 438 6.7904 0.00000 439 6.9394 0.00000 440 7.0164 0.00000 441 7.2427 0.00000 442 7.4966 0.00000 443 7.5106 0.00000 444 7.8181 0.00000 445 7.8895 0.00000 446 7.9707 0.00000 447 9.1664 0.00000 448 9.5876 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 -6.669 -0.000 -0.001 -0.012 0.000 -6.766 -0.000 -0.001 -0.000 -6.551 -0.000 0.001 -0.011 -0.000 -6.652 -0.000 -0.001 -0.000 -6.543 -0.000 0.001 -0.001 -0.000 -6.644 -0.012 0.001 -0.000 -6.553 0.000 -0.011 0.001 -0.000 0.000 -0.011 0.001 0.000 -6.669 0.000 -0.011 0.001 -6.766 -0.000 -0.001 -0.011 0.000 -6.848 -0.000 -0.001 -0.000 -6.652 -0.000 0.001 -0.011 -0.000 -6.737 -0.000 -0.001 -0.000 -6.644 -0.000 0.001 -0.001 -0.000 -6.729 -0.011 0.001 -0.000 -6.654 0.000 -0.011 0.001 -0.000 0.000 -0.011 0.001 0.000 -6.767 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 -0.054 0.000 0.001 -0.000 0.000 -0.053 -0.000 -0.002 -0.000 0.000 0.001 -0.000 -0.001 -0.000 0.000 -0.000 -0.006 -0.000 0.000 0.000 -0.000 -0.006 0.000 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 -6.669 -0.000 -0.001 -0.012 0.000 -6.766 -0.000 -0.001 -0.000 -6.551 -0.000 0.001 -0.011 -0.000 -6.652 -0.000 -0.001 -0.000 -6.543 -0.000 0.001 -0.001 -0.000 -6.644 -0.012 0.001 -0.000 -6.553 0.000 -0.011 0.001 -0.000 0.000 -0.011 0.001 0.000 -6.669 0.000 -0.011 0.001 -6.766 -0.000 -0.001 -0.011 0.000 -6.848 -0.000 -0.001 -0.000 -6.652 -0.000 0.001 -0.011 -0.000 -6.737 -0.000 -0.001 -0.000 -6.644 -0.000 0.001 -0.001 -0.000 -6.729 -0.011 0.001 -0.000 -6.654 0.000 -0.011 0.001 -0.000 0.000 -0.011 0.001 0.000 -6.767 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 -0.054 0.000 0.001 -0.000 0.000 -0.053 -0.000 -0.002 -0.000 0.000 0.001 -0.000 -0.001 -0.000 0.000 -0.000 -0.006 -0.000 0.000 0.000 -0.000 -0.006 0.000 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 3.151 0.000 -0.004 -0.233 0.002 -2.116 -0.002 0.003 0.054 -0.002 0.002 -0.001 0.001 0.000 -0.050 -0.000 0.000 4.028 -0.008 0.008 -0.230 -0.002 -2.217 0.004 -0.005 0.058 0.001 0.000 -0.264 -0.000 0.001 0.015 -0.004 -0.008 4.336 -0.002 -0.001 0.003 0.004 -2.755 0.000 0.003 0.861 -0.141 0.001 -0.327 -0.001 -0.000 -0.233 0.008 -0.002 4.005 0.008 0.062 -0.005 0.000 -2.206 -0.007 -0.006 0.001 0.001 -0.000 -0.265 -0.000 0.002 -0.230 -0.001 0.008 3.148 -0.002 0.049 0.002 -0.007 -2.116 -0.006 0.001 -0.048 -0.001 0.001 0.003 -2.116 -0.002 0.003 0.062 -0.002 2.713 0.004 -0.002 0.067 0.001 -0.001 0.000 -0.001 -0.000 0.050 0.000 -0.002 -2.217 0.004 -0.005 0.049 0.004 2.238 -0.001 0.004 0.072 -0.001 0.000 0.250 0.001 -0.001 -0.017 0.003 0.004 -2.755 0.000 0.002 -0.002 -0.001 2.950 0.001 -0.003 -0.749 0.098 -0.001 0.380 0.001 0.000 0.054 -0.005 0.000 -2.206 -0.007 0.067 0.004 0.001 2.234 0.005 0.006 -0.001 -0.001 0.000 0.251 0.000 -0.002 0.058 0.003 -0.007 -2.116 0.001 0.072 -0.003 0.005 2.716 0.005 -0.001 0.048 0.001 -0.001 -0.003 0.002 0.001 0.861 -0.006 -0.006 -0.001 -0.001 -0.749 0.006 0.005 2.316 -0.469 0.001 0.188 -0.000 -0.000 -0.001 0.000 -0.141 0.001 0.001 0.000 0.000 0.098 -0.001 -0.001 -0.469 0.118 -0.000 -0.068 0.000 0.000 0.001 -0.264 0.001 0.001 -0.048 -0.001 0.250 -0.001 -0.001 0.048 0.001 -0.000 0.279 -0.000 0.000 -0.014 0.000 -0.000 -0.327 -0.000 -0.001 -0.000 0.001 0.380 0.000 0.001 0.188 -0.068 -0.000 0.154 0.000 0.000 -0.050 0.001 -0.001 -0.265 0.001 0.050 -0.001 0.001 0.251 -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 0.008 0.000 0.000 0.000 -0.000 -0.020 -0.000 -0.000 -0.017 0.005 0.000 -0.009 -0.000 -0.000 0.003 -0.000 0.000 0.015 -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) -37.61909 E6 (eV) : -19.8854 E8 (eV) : -17.7337 % 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 385917.86962385133.20089************ -290.86378 113.58221 157.52122 Hartree396139.93897395505.96523************ -153.25215 99.76619 167.64075 E(xc) -2989.92892 -2990.43399 -3009.90141 -0.53464 0.04772 -0.15242 Local ************************800164.89539 420.63277 -208.51506 -326.37849 n-local 305.75020 306.05433 239.06973 -0.42039 -0.76143 -0.39587 augment 3335.96004 3335.89522 3452.71140 0.87950 -0.53598 -0.12608 Kinetic 9845.45382 9849.32436 10183.67107 23.16711 -4.17084 1.87274 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -39.59707 -39.53133 -26.58166 0.00924 -0.01130 -0.03652 ------------------------------------------------------------------------------------- Total -67.95229 -68.31677 -3.22667 -0.38234 -0.59849 -0.05468 in kB -35.20316 -35.39198 -1.67160 -0.19807 -0.31005 -0.02833 external pressure = -24.09 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 ----------------------------------------------------------------------------------------------- -.139E+01 0.856E+00 0.286E+04 0.139E+01 -.830E+00 -.286E+04 0.837E-02 -.263E-01 -.981E+00 0.467E-03 -.422E-03 0.965E-02 -.260E+00 -.165E+01 0.287E+04 0.258E+00 0.165E+01 -.286E+04 0.431E-02 -.751E-02 -.992E+00 0.240E-03 0.237E-03 0.936E-02 -.888E-01 0.240E+00 0.286E+04 0.899E-01 -.217E+00 -.286E+04 -.379E-02 -.267E-01 -.103E+01 0.723E-04 -.414E-03 0.939E-02 -.470E+00 -.180E+01 0.287E+04 0.457E+00 0.180E+01 -.287E+04 0.137E-01 0.377E-03 -.107E+01 -.639E-03 0.501E-03 0.924E-02 -.119E+01 0.399E+00 0.286E+04 0.119E+01 -.425E+00 -.286E+04 0.643E-02 0.272E-01 -.102E+01 -.183E-03 -.109E-03 0.990E-02 -.291E+01 -.142E+01 0.286E+04 0.282E+01 0.137E+01 -.286E+04 0.899E-01 0.437E-01 -.105E+01 -.423E-03 0.143E-03 0.959E-02 -.140E+01 0.308E+00 0.287E+04 0.140E+01 -.330E+00 -.287E+04 0.269E-02 0.196E-01 -.105E+01 0.248E-03 -.659E-03 0.966E-02 -.747E-01 -.105E+01 0.286E+04 0.633E-01 0.106E+01 -.286E+04 0.979E-02 -.175E-01 -.102E+01 -.341E-03 0.402E-03 0.971E-02 0.604E-02 0.698E+00 0.287E+04 -.244E-01 -.660E+00 -.287E+04 0.180E-01 -.418E-01 -.105E+01 -.189E-03 0.426E-03 0.944E-02 0.327E+00 0.220E+01 0.286E+04 -.328E+00 -.213E+01 -.286E+04 0.562E-02 -.630E-01 -.103E+01 -.162E-04 0.132E-04 0.974E-02 0.446E+00 -.119E+00 0.287E+04 -.439E+00 0.124E+00 -.286E+04 -.744E-02 -.625E-02 -.104E+01 0.590E-03 0.165E-03 0.954E-02 0.105E+01 0.123E+01 0.287E+04 -.107E+01 -.118E+01 -.287E+04 0.216E-01 -.476E-01 -.107E+01 -.520E-03 0.320E-04 0.944E-02 0.114E+01 -.470E+00 0.286E+04 -.110E+01 0.421E+00 -.286E+04 -.468E-01 0.479E-01 -.105E+01 0.402E-03 -.691E-04 0.960E-02 0.128E+01 0.595E+00 0.287E+04 -.128E+01 -.621E+00 -.287E+04 -.450E-02 0.242E-01 -.102E+01 0.150E-03 -.477E-03 0.960E-02 0.167E+01 -.577E+00 0.286E+04 -.163E+01 0.547E+00 -.286E+04 -.353E-01 0.295E-01 -.101E+01 0.365E-03 0.179E-03 0.968E-02 0.124E+01 0.866E+00 0.286E+04 -.125E+01 -.865E+00 -.286E+04 0.180E-01 -.845E-03 -.951E+00 -.218E-03 0.580E-04 0.985E-02 0.232E+00 -.155E+01 0.106E+04 -.236E+00 0.153E+01 -.106E+04 0.115E-01 0.239E-01 -.363E+00 0.334E-03 -.358E-03 0.320E-01 -.197E+01 0.170E+00 0.106E+04 0.200E+01 -.160E+00 -.106E+04 -.170E-01 -.777E-02 -.373E+00 0.320E-03 -.381E-03 0.321E-01 -.231E+01 -.228E+01 0.105E+04 0.232E+01 0.229E+01 -.105E+04 -.161E-01 -.770E-02 -.414E+00 0.534E-03 -.410E-03 0.321E-01 0.436E+01 -.938E-02 0.105E+04 -.435E+01 -.107E-01 -.105E+04 -.881E-02 0.299E-01 -.400E+00 -.223E-03 -.113E-03 0.323E-01 -.361E+00 0.173E+01 0.106E+04 0.347E+00 -.171E+01 -.106E+04 0.187E-01 -.955E-02 -.355E+00 0.406E-03 0.262E-03 0.319E-01 0.402E+01 0.464E+01 0.104E+04 -.396E+01 -.459E+01 -.104E+04 -.552E-01 -.488E-01 -.494E+00 -.102E-03 0.452E-03 0.324E-01 0.518E+00 -.116E+01 0.106E+04 -.488E+00 0.120E+01 -.106E+04 -.313E-01 -.353E-01 -.338E+00 -.852E-04 0.627E-03 0.319E-01 0.695E+00 0.135E+01 0.104E+04 -.566E+00 -.129E+01 -.104E+04 -.127E+00 -.536E-01 -.477E+00 -.201E-03 0.497E-03 0.321E-01 -.364E+01 -.425E+00 0.107E+04 0.364E+01 0.435E+00 -.107E+04 -.837E-02 -.319E-02 -.337E+00 0.297E-03 -.648E-03 0.320E-01 -.451E+00 -.507E+01 0.107E+04 0.458E+00 0.502E+01 -.107E+04 -.877E-02 0.548E-01 -.422E+00 -.327E-03 -.157E-03 0.318E-01 0.148E+01 -.808E+00 0.107E+04 -.151E+01 0.787E+00 -.107E+04 0.331E-01 0.289E-01 -.301E+00 -.396E-03 -.395E-03 0.321E-01 0.231E+01 -.346E+01 0.107E+04 -.234E+01 0.340E+01 -.107E+04 0.379E-01 0.549E-01 -.350E+00 -.540E-03 -.105E-03 0.317E-01 -.333E+01 0.260E+01 0.106E+04 0.330E+01 -.258E+01 -.106E+04 0.351E-01 -.181E-01 -.463E+00 0.136E-03 0.111E-03 0.315E-01 0.899E-01 0.131E+01 0.106E+04 -.115E+00 -.130E+01 -.106E+04 0.261E-01 -.143E-01 -.387E+00 0.902E-04 0.120E-03 0.314E-01 -.887E+00 0.479E+01 0.106E+04 0.811E+00 -.480E+01 -.106E+04 0.776E-01 0.194E-01 -.336E+00 0.167E-03 -.101E-04 0.318E-01 -.319E+00 -.171E+01 0.106E+04 0.331E+00 0.174E+01 -.106E+04 -.119E-01 -.321E-01 -.341E+00 -.412E-03 0.522E-03 0.314E-01 0.710E+01 0.159E+02 -.758E+03 -.719E+01 -.158E+02 0.758E+03 0.987E-01 -.863E-01 0.722E-01 -.504E-03 0.202E-03 0.324E-01 0.127E+02 -.999E+01 -.759E+03 -.127E+02 0.993E+01 0.758E+03 -.345E-02 0.770E-01 0.268E+00 -.526E-03 -.761E-03 0.324E-01 0.150E+02 0.102E+02 -.804E+03 -.147E+02 -.101E+02 0.804E+03 -.280E+00 -.151E+00 -.477E-01 0.590E-04 0.447E-03 0.322E-01 0.511E+01 -.523E+01 -.776E+03 -.512E+01 0.522E+01 0.775E+03 0.208E-01 0.137E-01 0.407E+00 0.197E-03 -.545E-03 0.322E-01 -.103E+01 0.152E+02 -.774E+03 0.106E+01 -.152E+02 0.774E+03 -.224E-01 -.213E-01 0.414E+00 -.190E-03 0.196E-03 0.320E-01 -.161E+01 -.232E+01 -.783E+03 0.164E+01 0.233E+01 0.782E+03 -.279E-01 -.321E-02 0.448E+00 0.335E-03 -.295E-03 0.322E-01 0.348E+01 0.986E+01 -.782E+03 -.351E+01 -.990E+01 0.782E+03 0.284E-01 0.591E-01 0.407E+00 -.190E-04 0.717E-03 0.324E-01 0.612E+01 -.647E+01 -.770E+03 -.608E+01 0.649E+01 0.770E+03 -.430E-01 -.117E-01 0.502E+00 -.265E-03 -.486E-03 0.320E-01 -.126E+02 -.865E+01 -.766E+03 0.126E+02 0.862E+01 0.766E+03 0.122E-01 0.532E-01 0.367E+00 0.499E-03 -.486E-03 0.321E-01 -.141E+02 0.118E+02 -.741E+03 0.141E+02 -.119E+02 0.741E+03 0.429E-02 0.101E+00 0.402E+00 -.101E-04 0.220E-03 0.320E-01 -.560E+01 -.135E+02 -.727E+03 0.563E+01 0.136E+02 0.727E+03 -.298E-01 -.423E-01 0.310E+00 -.171E-03 -.670E-03 0.325E-01 -.530E+01 0.470E+01 -.774E+03 0.534E+01 -.477E+01 0.774E+03 -.495E-01 0.821E-01 0.488E+00 0.468E-03 0.450E-03 0.320E-01 -.630E+01 -.108E+02 -.772E+03 0.628E+01 0.108E+02 0.771E+03 0.277E-01 -.269E-01 0.461E+00 0.236E-03 0.169E-04 0.324E-01 0.832E+00 0.857E+00 -.784E+03 -.847E+00 -.816E+00 0.783E+03 0.690E-02 -.388E-01 0.420E+00 0.200E-03 0.839E-03 0.322E-01 0.158E+01 -.153E+02 -.754E+03 -.164E+01 0.154E+02 0.753E+03 0.733E-01 -.812E-01 0.566E+00 -.312E-03 -.169E-03 0.322E-01 -.316E+01 0.519E+01 -.780E+03 0.318E+01 -.519E+01 0.780E+03 -.198E-01 0.621E-02 0.382E+00 0.106E-04 0.352E-03 0.317E-01 -.177E+02 0.323E+02 -.237E+04 0.178E+02 -.327E+02 0.237E+04 -.393E-01 0.371E+00 0.261E+01 -.613E-03 -.672E-04 0.110E-01 0.139E+02 0.730E+02 -.258E+04 -.139E+02 -.734E+02 0.258E+04 -.101E-01 0.388E+00 0.972E+00 -.528E-03 0.469E-03 0.103E-01 0.644E+02 0.447E+02 -.248E+04 -.649E+02 -.451E+02 0.248E+04 0.584E+00 0.409E+00 0.237E+01 -.429E-03 -.145E-03 0.920E-02 -.268E+02 0.617E+02 -.259E+04 0.268E+02 -.618E+02 0.259E+04 -.579E-01 0.154E+00 0.583E+00 -.308E-03 0.240E-03 0.103E-01 0.126E+02 -.851E+02 -.249E+04 -.125E+02 0.857E+02 0.249E+04 -.881E-01 -.567E+00 0.832E+00 -.447E-03 -.750E-03 0.110E-01 0.580E+01 -.219E+02 -.262E+04 -.582E+01 0.219E+02 0.262E+04 0.222E-01 -.333E-01 0.844E+00 -.162E-03 -.317E-03 0.105E-01 0.455E+02 -.461E+02 -.257E+04 -.456E+02 0.464E+02 0.257E+04 0.182E+00 -.276E+00 0.753E+00 -.109E-03 -.845E-03 0.105E-01 0.345E+01 0.852E+01 -.263E+04 -.346E+01 -.857E+01 0.263E+04 0.137E-01 0.667E-01 0.922E+00 -.240E-03 -.257E-03 0.104E-01 0.253E+02 0.354E+02 -.263E+04 -.254E+02 -.357E+02 0.263E+04 0.652E-01 0.211E+00 0.104E+01 0.280E-03 0.822E-03 0.101E-01 0.262E+02 0.102E+02 -.261E+04 -.264E+02 -.102E+02 0.261E+04 0.226E+00 0.385E-01 0.104E+01 0.646E-03 0.666E-04 0.989E-02 -.124E+02 0.197E+02 -.263E+04 0.124E+02 -.198E+02 0.263E+04 -.446E-02 0.243E-01 0.897E+00 0.568E-03 0.560E-03 0.103E-01 -.630E+02 0.143E+02 -.255E+04 0.632E+02 -.143E+02 0.255E+04 -.274E+00 0.150E-01 0.622E+00 0.402E-03 0.211E-03 0.102E-01 -.730E+01 -.511E+01 -.263E+04 0.731E+01 0.512E+01 0.263E+04 -.140E-01 -.202E-02 0.920E+00 0.160E-03 0.272E-03 0.105E-01 -.436E+02 -.688E+02 -.254E+04 0.438E+02 0.689E+02 0.254E+04 -.179E+00 -.938E-01 0.264E+00 0.195E-03 -.234E-03 0.105E-01 -.186E+01 -.366E+02 -.262E+04 0.192E+01 0.366E+02 0.262E+04 -.592E-01 -.890E-02 0.889E+00 0.246E-03 0.271E-03 0.106E-01 -.168E+02 -.257E+02 -.262E+04 0.168E+02 0.257E+02 0.262E+04 0.110E-01 0.158E-01 0.920E+00 0.376E-03 -.326E-03 0.102E-01 -.611E+02 0.776E+02 -.290E+03 0.665E+02 -.841E+02 0.289E+03 -.529E+01 0.635E+01 0.775E+00 -.718E-04 0.560E-04 -.849E-03 -.495E+02 -.765E+02 -.282E+03 0.531E+02 0.826E+02 0.280E+03 -.379E+01 -.648E+01 0.156E+01 -.518E-04 -.619E-04 -.825E-03 -.458E+02 0.103E+02 -.307E+03 0.536E+02 -.113E+02 0.308E+03 -.781E+01 0.910E+00 -.387E+00 -.179E-03 0.107E-05 -.902E-03 0.316E+02 -.897E+02 -.312E+03 -.332E+02 0.978E+02 0.312E+03 0.154E+01 -.806E+01 -.112E-01 0.122E-04 -.198E-03 -.894E-03 -.107E+00 0.334E+02 -.176E+04 -.387E+02 -.345E+02 0.177E+04 0.388E+02 0.145E+01 -.112E+02 -.265E-03 -.763E-04 -.549E-02 0.151E+03 0.411E+02 -.187E+04 -.181E+03 -.742E+02 0.188E+04 0.294E+02 0.330E+02 -.572E+01 -.110E-03 -.125E-03 -.598E-02 -.307E+03 0.345E+02 -.145E+04 0.356E+03 -.353E+02 0.144E+04 -.489E+02 0.854E+00 0.982E+01 -.782E-04 -.762E-05 -.583E-02 0.152E+03 -.243E+03 -.147E+04 -.178E+03 0.285E+03 0.147E+04 0.266E+02 -.418E+02 0.949E+00 -.460E-04 -.101E-03 -.590E-02 0.856E+02 0.207E+03 -.152E+04 -.890E+02 -.213E+03 0.153E+04 0.315E+01 0.673E+01 -.235E+01 -.778E-04 0.224E-04 -.594E-02 ----------------------------------------------------------------------------------------------- -.340E+02 0.648E+01 0.550E+01 -.270E-12 -.227E-12 0.500E-11 0.340E+02 -.648E+01 -.680E+01 -.819E-03 -.471E-03 0.131E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.04380 6.38458 29.04922 0.003737 0.000029 0.006275 9.65950 8.78269 29.04502 0.002908 -0.001471 0.012067 8.27579 6.38563 29.05001 -0.002569 -0.003754 -0.008059 6.88798 8.78541 29.04155 -0.000489 0.001927 0.003106 12.43187 3.98243 0.00582 0.000975 0.000454 0.011901 11.04552 1.58454 29.04909 0.003887 -0.001517 -0.000326 9.66084 3.98240 29.04515 0.000358 -0.002553 0.004921 2.73172 1.58531 0.00783 -0.001983 -0.003451 0.012783 15.20145 8.78636 29.04215 -0.000498 -0.003642 0.001834 13.81467 6.38340 29.05162 0.004427 0.001014 0.005921 12.43090 8.78357 29.04447 0.000221 -0.000784 0.007516 5.50157 6.38516 29.04855 -0.003563 -0.003737 -0.005632 8.27546 1.58112 29.04757 -0.004148 -0.001978 0.001848 6.88779 3.98171 29.04701 -0.000764 -0.001675 0.002434 5.50005 1.58130 0.00386 0.007137 -0.000490 0.010411 4.11374 3.98166 0.00489 0.003376 0.000128 0.016057 12.43098 7.17942 2.29246 0.007334 0.004176 0.002235 11.04817 4.78138 2.29415 0.007297 0.001811 -0.001032 9.66203 7.18104 2.29813 -0.000737 0.000759 -0.011586 13.82226 4.77801 2.31103 0.001478 0.009882 -0.005092 11.04495 9.58077 2.29351 0.004763 0.003727 0.004003 4.11969 2.38632 2.31909 0.001330 -0.000798 -0.010207 8.27875 9.58369 2.29033 -0.001798 0.008255 0.002152 12.44615 2.38720 2.31023 0.002542 0.006201 0.004755 8.27638 4.77928 2.28518 -0.005158 0.005844 -0.005468 6.89038 7.18369 2.28554 -0.002762 0.001754 -0.010206 5.50189 4.77955 2.29364 0.004434 0.007763 -0.001228 15.20216 7.17913 2.28596 0.006615 0.002298 -0.004356 9.66450 2.38180 2.29352 -0.000288 0.003065 -0.005931 13.81743 9.58475 2.29160 0.001086 -0.001303 -0.002876 6.88309 2.38186 2.29310 0.002098 0.009771 0.000776 16.59304 9.58967 2.28465 0.000271 -0.005197 0.002074 5.49363 3.18420 4.57004 0.007229 0.001793 -0.000977 4.11972 5.57976 4.56138 -0.003768 0.015533 0.010656 2.74952 3.18866 4.60703 0.000186 0.000916 0.005703 12.42967 5.57749 4.55795 0.006085 0.003633 0.015593 6.88878 0.78148 4.55493 0.008068 0.002030 -0.000018 11.04960 7.97889 4.55338 0.000892 0.007595 0.008319 4.11546 0.77376 4.56177 0.005199 0.015565 0.015821 13.82206 7.98535 4.54244 0.000292 0.008563 0.009048 9.66309 5.57190 4.55475 0.002564 0.016184 -0.011160 8.27976 3.17011 4.53709 -0.002172 0.017410 0.001618 6.89695 5.58821 4.53252 -0.002939 -0.000352 0.001524 11.05692 3.17385 4.55390 -0.004255 0.008133 0.001994 8.27364 7.98529 4.54775 0.004560 0.001833 -0.004726 1.35175 0.78605 4.55575 -0.007827 0.003051 0.003742 5.50146 7.99570 4.52935 0.009436 -0.008114 0.011355 9.66586 0.78201 4.55440 -0.003089 0.007406 0.001210 6.89240 3.97455 6.78000 -0.021966 0.021716 0.019862 5.50006 1.55780 6.85762 0.011019 0.021053 -0.019467 4.08897 3.99397 6.92680 0.010097 -0.003714 -0.052507 8.27893 1.56625 6.86377 -0.007501 0.031190 -0.035772 5.51389 6.41270 6.80970 0.002088 -0.007010 -0.005539 15.20579 8.78458 6.85471 -0.001897 0.007368 -0.033154 13.80242 6.40119 6.84088 0.008060 0.001040 -0.014016 12.43135 8.77642 6.85723 0.006451 0.022372 -0.025174 2.72838 1.56441 6.87521 -0.015005 -0.005857 -0.016698 12.41460 3.97838 6.87148 -0.017035 0.013802 -0.015480 11.04846 1.57390 6.86273 -0.011392 0.012761 -0.020958 9.67346 3.97405 6.85200 -0.017234 0.017257 -0.036994 9.66213 8.77447 6.86091 -0.002177 0.004181 -0.026401 8.29153 6.38851 6.85324 -0.017734 -0.005400 -0.033898 6.89416 8.78159 6.85215 -0.004534 0.002527 -0.035409 11.04580 6.37784 6.86241 -0.014999 0.013659 -0.027417 7.75887 3.52260 9.23552 0.200220 -0.153026 -0.119565 7.63449 5.08562 9.12457 -0.166017 -0.389760 0.043995 5.31766 4.39500 9.30746 0.003017 -0.070237 0.084275 4.17544 5.44658 9.25922 -0.110827 0.037345 -0.035359 7.12057 4.25598 9.32969 0.017688 0.393479 0.117993 4.33223 4.48010 9.26124 0.036670 -0.215497 -0.102282 8.75390 4.28312 11.71543 0.122698 0.006401 0.135584 6.59538 5.51627 11.97113 0.181797 -0.244115 0.133596 7.33580 4.26495 12.01119 -0.253467 0.350775 0.010013 ----------------------------------------------------------------------------------- total drift: -0.000062 0.000015 0.012581 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.4385461951 eV energy without entropy= -455.4396886450 energy(sigma->0) = -455.43892701 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 7.204 7.791 5 0.375 0.214 7.201 7.791 6 0.376 0.213 7.204 7.793 7 0.375 0.214 7.202 7.791 8 0.376 0.214 7.201 7.791 9 0.374 0.213 7.204 7.791 10 0.375 0.214 7.202 7.791 11 0.374 0.213 7.203 7.791 12 0.374 0.213 7.203 7.791 13 0.375 0.213 7.204 7.792 14 0.375 0.213 7.203 7.791 15 0.375 0.214 7.202 7.791 16 0.376 0.213 7.202 7.791 17 0.365 0.273 7.197 7.835 18 0.365 0.273 7.197 7.835 19 0.365 0.273 7.197 7.835 20 0.365 0.272 7.197 7.835 21 0.365 0.272 7.197 7.834 22 0.366 0.273 7.197 7.835 23 0.365 0.273 7.197 7.835 24 0.365 0.272 7.199 7.836 25 0.365 0.273 7.197 7.836 26 0.366 0.274 7.197 7.836 27 0.365 0.273 7.198 7.836 28 0.364 0.272 7.199 7.836 29 0.366 0.273 7.196 7.834 30 0.365 0.272 7.196 7.833 31 0.364 0.272 7.200 7.837 32 0.365 0.273 7.195 7.833 33 0.366 0.275 7.193 7.834 34 0.365 0.272 7.199 7.835 35 0.365 0.273 7.191 7.830 36 0.365 0.272 7.198 7.835 37 0.364 0.271 7.199 7.834 38 0.365 0.271 7.198 7.833 39 0.365 0.272 7.198 7.835 40 0.365 0.272 7.199 7.836 41 0.365 0.271 7.198 7.834 42 0.366 0.274 7.196 7.837 43 0.367 0.275 7.197 7.839 44 0.365 0.272 7.198 7.836 45 0.365 0.272 7.199 7.836 46 0.365 0.273 7.197 7.835 47 0.366 0.273 7.199 7.838 48 0.365 0.272 7.199 7.836 49 0.368 0.227 7.208 7.803 50 0.374 0.211 7.211 7.796 51 0.352 0.223 7.186 7.761 52 0.375 0.214 7.207 7.797 53 0.377 0.217 7.216 7.810 54 0.376 0.216 7.200 7.792 55 0.378 0.217 7.209 7.803 56 0.376 0.216 7.200 7.792 57 0.374 0.212 7.206 7.792 58 0.375 0.214 7.205 7.794 59 0.376 0.215 7.201 7.791 60 0.377 0.217 7.207 7.800 61 0.377 0.216 7.199 7.792 62 0.379 0.217 7.209 7.805 63 0.377 0.217 7.199 7.792 64 0.377 0.216 7.200 7.793 65 1.162 0.636 0.354 2.153 66 1.134 0.610 0.336 2.080 67 1.151 0.673 0.344 2.169 68 1.170 0.628 0.350 2.148 69 0.147 0.641 0.000 0.788 70 0.148 0.637 0.000 0.785 71 0.155 0.623 0.000 0.778 72 0.155 0.622 0.000 0.777 73 0.521 0.696 0.110 1.328 -------------------------------------------------- tot 29.41 21.37 462.32 513.10 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): 11244.853 User time (sec): 9241.285 System time (sec): 2003.568 Elapsed time (sec): 11269.905 Maximum memory used (kb): 218940. Average memory used (kb): N/A Minor page faults: 781804 Major page faults: 9 Voluntary context switches: 4742