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 2024.10.02 18:35:52 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 0.667 0.667 1.000- 3 2.77 2 2.77 10 2.77 11 2.77 7 2.77 5 2.77 17 2.77 18 2.78 19 2.78 2 0.417 0.917 1.000- 3 2.77 1 2.77 4 2.77 15 2.77 11 2.77 8 2.77 23 2.77 21 2.77 19 2.78 3 0.417 0.667 1.000- 1 2.77 2 2.77 4 2.77 14 2.77 7 2.77 12 2.77 25 2.77 26 2.77 19 2.78 4 0.167 0.917 1.000- 12 2.77 8 2.77 2 2.77 3 2.77 9 2.77 6 2.77 23 2.78 32 2.78 26 2.78 5 0.917 0.417 1.000- 7 2.77 8 2.77 1 2.77 6 2.77 16 2.77 10 2.77 18 2.78 24 2.78 20 2.78 6 0.917 0.167 1.000- 13 2.77 9 2.77 7 2.77 4 2.77 5 2.77 8 2.77 29 2.78 32 2.78 24 2.78 7 0.667 0.417 1.000- 14 2.77 5 2.77 13 2.77 6 2.77 3 2.77 1 2.77 25 2.78 18 2.78 29 2.78 8 0.167 0.167 1.000- 4 2.77 5 2.77 2 2.77 16 2.77 6 2.77 15 2.77 23 2.78 24 2.78 22 2.78 9 0.917 0.917 1.000- 6 2.77 13 2.77 11 2.77 4 2.77 10 2.77 12 2.77 32 2.78 30 2.78 28 2.78 10 0.917 0.667 1.000- 11 2.77 1 2.77 12 2.77 9 2.77 16 2.77 5 2.77 28 2.78 17 2.78 20 2.78 11 0.667 0.917 1.000- 15 2.77 10 2.77 13 2.77 9 2.77 1 2.77 2 2.77 30 2.78 21 2.78 17 2.78 12 0.167 0.667 1.000- 4 2.77 3 2.77 10 2.77 9 2.77 16 2.77 14 2.77 26 2.77 28 2.78 27 2.78 13 0.667 0.167 1.000- 6 2.77 9 2.77 7 2.77 11 2.77 15 2.77 14 2.77 29 2.78 30 2.78 31 2.78 14 0.417 0.417 1.000- 7 2.77 3 2.77 15 2.77 13 2.77 16 2.77 12 2.77 25 2.77 31 2.78 27 2.78 15 0.417 0.167 1.000- 11 2.77 2 2.77 14 2.77 13 2.77 16 2.77 8 2.77 31 2.77 21 2.78 22 2.78 16 0.167 0.417 1.000- 8 2.77 12 2.77 5 2.77 14 2.77 15 2.77 10 2.77 27 2.78 22 2.78 20 2.78 17 0.750 0.750 0.078- 38 2.76 40 2.76 36 2.77 18 2.77 19 2.77 28 2.77 21 2.77 30 2.77 20 2.77 1 2.77 10 2.78 11 2.78 18 0.750 0.500 0.078- 41 2.77 44 2.77 36 2.77 17 2.77 19 2.77 25 2.77 24 2.77 29 2.77 20 2.77 1 2.78 5 2.78 7 2.78 19 0.500 0.750 0.078- 45 2.76 38 2.77 25 2.77 26 2.77 18 2.77 17 2.77 21 2.77 23 2.77 41 2.77 3 2.78 1 2.78 2 2.78 20 0.000 0.500 0.078- 36 2.77 22 2.77 27 2.77 24 2.77 28 2.77 18 2.77 17 2.77 16 2.78 5 2.78 10 2.78 34 2.78 35 2.79 21 0.500 1.000 0.078- 39 2.76 37 2.76 38 2.77 23 2.77 19 2.77 31 2.77 17 2.77 30 2.77 22 2.77 2 2.77 15 2.78 11 2.78 22 0.250 0.250 0.078- 39 2.77 20 2.77 24 2.77 27 2.77 33 2.77 31 2.77 23 2.77 21 2.77 16 2.78 8 2.78 15 2.78 35 2.78 23 0.250 0.000 0.078- 46 2.76 39 2.76 45 2.77 21 2.77 19 2.77 26 2.77 24 2.77 22 2.77 32 2.77 2 2.77 8 2.78 4 2.78 24 0.000 0.250 0.078- 44 2.76 46 2.76 22 2.77 20 2.77 23 2.77 18 2.77 29 2.77 32 2.77 8 2.78 5 2.78 6 2.78 35 2.79 25 0.500 0.500 0.078- 43 2.76 42 2.76 41 2.77 19 2.77 26 2.77 18 2.77 31 2.77 29 2.77 27 2.77 3 2.77 14 2.77 7 2.78 26 0.250 0.750 0.078- 47 2.76 43 2.76 45 2.77 25 2.77 19 2.77 23 2.77 28 2.77 32 2.77 27 2.77 3 2.77 12 2.77 4 2.78 27 0.250 0.500 0.078- 43 2.76 20 2.77 22 2.77 28 2.77 31 2.77 26 2.77 25 2.77 16 2.78 14 2.78 12 2.78 34 2.78 33 2.78 28 0.000 0.750 0.078- 40 2.76 47 2.76 27 2.77 20 2.77 17 2.77 26 2.77 30 2.77 32 2.77 10 2.78 12 2.78 9 2.78 34 2.79 29 0.750 0.250 0.078- 42 2.75 44 2.76 32 2.77 30 2.77 18 2.77 25 2.77 24 2.77 31 2.77 48 2.77 6 2.78 13 2.78 7 2.78 30 0.750 0.000 0.078- 37 2.76 40 2.76 48 2.77 29 2.77 32 2.77 21 2.77 17 2.77 31 2.77 28 2.77 9 2.78 13 2.78 11 2.78 31 0.500 0.250 0.078- 42 2.76 37 2.76 27 2.77 22 2.77 21 2.77 25 2.77 30 2.77 29 2.77 15 2.77 14 2.78 13 2.78 33 2.78 32 1.000 0.000 0.078- 47 2.76 46 2.76 48 2.77 29 2.77 30 2.77 23 2.77 26 2.77 24 2.77 28 2.77 9 2.78 6 2.78 4 2.78 33 0.333 0.333 0.156- 35 2.75 34 2.76 22 2.77 39 2.77 49 2.77 27 2.78 43 2.78 37 2.78 31 2.78 42 2.79 50 2.80 51 2.83 34 0.084 0.582 0.156- 35 2.75 33 2.76 36 2.77 43 2.77 27 2.78 40 2.78 20 2.78 47 2.78 28 2.79 53 2.79 55 2.79 51 2.84 35 0.084 0.333 0.157- 33 2.75 34 2.75 36 2.77 39 2.78 44 2.78 22 2.78 46 2.78 20 2.79 58 2.79 24 2.79 57 2.80 51 2.82 36 0.834 0.583 0.156- 20 2.77 18 2.77 38 2.77 17 2.77 41 2.77 44 2.77 34 2.77 35 2.77 40 2.77 55 2.80 58 2.80 64 2.80 37 0.584 0.083 0.155- 30 2.76 21 2.76 31 2.76 42 2.77 48 2.77 40 2.77 38 2.77 39 2.78 33 2.78 50 2.79 52 2.81 56 2.81 38 0.584 0.833 0.156- 17 2.76 19 2.77 21 2.77 36 2.77 39 2.77 40 2.77 37 2.77 41 2.78 45 2.78 61 2.80 56 2.80 64 2.81 39 0.334 0.082 0.156- 21 2.76 23 2.76 45 2.77 38 2.77 22 2.77 33 2.77 46 2.77 35 2.78 37 2.78 50 2.79 57 2.79 61 2.81 40 0.834 0.833 0.155- 28 2.76 17 2.76 30 2.76 47 2.77 48 2.77 37 2.77 38 2.77 36 2.77 34 2.78 55 2.80 56 2.81 54 2.81 41 0.584 0.583 0.156- 18 2.77 25 2.77 43 2.77 36 2.77 42 2.77 19 2.77 44 2.77 45 2.77 38 2.78 64 2.80 60 2.81 62 2.81 42 0.585 0.332 0.155- 29 2.75 31 2.76 25 2.76 48 2.76 37 2.77 49 2.77 44 2.77 41 2.77 43 2.78 33 2.79 60 2.82 52 2.82 43 0.334 0.583 0.155- 25 2.76 26 2.76 27 2.76 45 2.77 41 2.77 47 2.77 34 2.77 33 2.78 49 2.78 42 2.78 53 2.79 62 2.82 44 0.834 0.333 0.155- 24 2.76 29 2.76 46 2.77 18 2.77 42 2.77 48 2.77 36 2.77 41 2.77 35 2.78 58 2.79 60 2.81 59 2.81 45 0.334 0.833 0.156- 19 2.76 26 2.77 43 2.77 39 2.77 23 2.77 47 2.77 41 2.77 46 2.77 38 2.78 63 2.80 61 2.80 62 2.82 46 0.083 0.083 0.155- 32 2.76 23 2.76 24 2.76 44 2.77 48 2.77 47 2.77 39 2.77 45 2.77 35 2.78 57 2.79 59 2.81 63 2.81 47 0.083 0.833 0.155- 28 2.76 26 2.76 32 2.76 40 2.77 48 2.77 46 2.77 45 2.77 43 2.77 34 2.78 53 2.80 54 2.81 63 2.81 48 0.834 0.083 0.156- 42 2.76 47 2.77 32 2.77 37 2.77 46 2.77 40 2.77 30 2.77 44 2.77 29 2.77 59 2.80 52 2.80 54 2.80 49 0.420 0.415 0.233- 66 2.64 60 2.75 52 2.76 62 2.77 42 2.77 33 2.77 43 2.78 50 2.80 53 2.80 51 2.80 50 0.420 0.163 0.235- 56 2.75 61 2.76 52 2.77 37 2.79 57 2.79 51 2.79 39 2.79 49 2.80 33 2.80 51 0.168 0.415 0.237- 68 2.63 67 2.71 57 2.79 50 2.79 58 2.79 55 2.80 49 2.80 53 2.80 35 2.82 33 2.83 34 2.84 52 0.668 0.165 0.235- 49 2.76 54 2.77 59 2.77 50 2.77 56 2.77 60 2.77 48 2.80 37 2.81 42 2.82 53 0.168 0.667 0.234- 63 2.75 54 2.76 62 2.76 34 2.79 43 2.79 55 2.79 47 2.80 49 2.80 51 2.80 54 0.918 0.916 0.235- 53 2.76 55 2.77 52 2.77 59 2.77 56 2.77 63 2.77 48 2.80 47 2.81 40 2.81 55 0.916 0.667 0.235- 56 2.75 64 2.76 54 2.77 58 2.79 34 2.79 53 2.79 51 2.80 36 2.80 40 2.80 56 0.668 0.915 0.235- 50 2.75 55 2.75 54 2.77 52 2.77 64 2.77 61 2.77 38 2.80 40 2.81 37 2.81 57 0.168 0.163 0.235- 63 2.75 61 2.76 59 2.76 51 2.79 50 2.79 46 2.79 39 2.79 35 2.80 58 2.80 58 0.916 0.416 0.235- 60 2.75 64 2.76 59 2.76 55 2.79 35 2.79 51 2.79 44 2.79 57 2.80 36 2.80 59 0.918 0.165 0.235- 57 2.76 58 2.76 52 2.77 54 2.77 60 2.77 63 2.77 48 2.80 46 2.81 44 2.81 60 0.668 0.415 0.235- 58 2.75 49 2.75 59 2.77 64 2.77 62 2.77 52 2.77 41 2.81 44 2.81 42 2.82 61 0.418 0.915 0.235- 62 2.76 64 2.76 50 2.76 57 2.76 63 2.77 56 2.77 38 2.80 45 2.80 39 2.81 62 0.418 0.666 0.235- 61 2.76 64 2.76 53 2.76 49 2.77 63 2.77 60 2.77 41 2.81 45 2.82 43 2.82 63 0.168 0.915 0.235- 53 2.75 57 2.75 62 2.77 54 2.77 61 2.77 59 2.77 45 2.80 47 2.81 46 2.81 64 0.667 0.666 0.235- 61 2.76 58 2.76 62 2.76 55 2.76 60 2.77 56 2.77 41 2.80 36 2.80 38 2.81 65 0.475 0.353 0.331- 69 0.98 66 1.55 67 2.18 66 0.396 0.509 0.318- 69 0.98 65 1.55 67 2.17 49 2.64 67 0.252 0.431 0.323- 70 1.01 68 1.59 66 2.17 65 2.18 51 2.71 68 0.086 0.511 0.321- 70 0.98 67 1.59 51 2.63 69 0.391 0.441 0.338- 66 0.98 65 0.98 70 0.169 0.422 0.314- 68 0.98 67 1.01 71 0.532 0.465 0.404- 72 0.284 0.595 0.431- 73 0.398 0.474 0.410- IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6663 direct lattice vectors reciprocal lattice vectors 11.086899990 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000 5.543449990 9.601537040 0.000000000 0.000000000 0.104149991 0.000000000 0.000000000 0.000000000 29.052410010 0.000000000 0.000000000 0.034420552 length of vectors 11.086899990 11.086899987 29.052410010 0.104149991 0.104149991 0.034420552 position of ions in fractional coordinates (direct lattice) 0.666671370 0.666682130 0.999926240 0.416678660 0.916674530 0.999925800 0.416679740 0.666681440 0.999927730 0.166677080 0.916678670 0.999917760 0.916668640 0.416671990 0.999924350 0.916660650 0.166664650 0.999914980 0.666676480 0.416676470 0.999917590 0.166671610 0.166671390 0.999924090 0.916664460 0.916703090 0.999918490 0.916665390 0.666696730 0.999925260 0.666677020 0.916680740 0.999917630 0.166673220 0.666692510 0.999927460 0.666702330 0.166666670 0.999916300 0.416692020 0.416675000 0.999926790 0.416694350 0.166668040 0.999925180 0.166677370 0.416679070 0.999918280 0.750013920 0.749979190 0.077966750 0.750013890 0.500019730 0.077964690 0.500015560 0.749996190 0.077982430 0.000081590 0.499955720 0.078007830 0.499995490 0.999998810 0.077964710 0.249960000 0.250063480 0.078000700 0.250027800 0.000004610 0.077961260 0.000064600 0.250049650 0.077985480 0.500005730 0.500026820 0.077962070 0.250028240 0.750001110 0.077963460 0.249972490 0.499967750 0.077995360 0.000048750 0.749922580 0.077975900 0.750045500 0.249968600 0.077962990 0.750020600 0.000020970 0.077964090 0.499939170 0.250030150 0.077973340 0.999992740 0.000022780 0.077960560 0.332593510 0.333082680 0.156106370 0.084187110 0.582041140 0.156308490 0.084451310 0.333477920 0.156594100 0.833609180 0.582909690 0.155684110 0.584097080 0.082940120 0.155457440 0.584011490 0.832790860 0.155605040 0.333945300 0.082378150 0.155597410 0.834033000 0.832902210 0.155427210 0.583884750 0.582538220 0.155724240 0.584537590 0.332152950 0.155244870 0.333797870 0.583262350 0.155473780 0.834180860 0.332561790 0.155449370 0.333681830 0.832770010 0.155653710 0.083485100 0.083039600 0.155432060 0.083278610 0.833200860 0.155349940 0.833868820 0.082749560 0.155821050 0.419976380 0.415143760 0.233422970 0.419700370 0.162996360 0.234516320 0.167850920 0.414673720 0.236977790 0.668184090 0.165056070 0.235219270 0.167685140 0.667482460 0.234452850 0.917562030 0.915589170 0.234986990 0.915797100 0.667076430 0.234744690 0.667931220 0.915239680 0.234890400 0.167942990 0.163117190 0.234607620 0.915539960 0.415641160 0.234749280 0.917558770 0.165327480 0.234971320 0.668014610 0.415345320 0.235050770 0.418049180 0.914682900 0.234930820 0.417940410 0.665623780 0.235343800 0.167684050 0.915290080 0.234867490 0.667212060 0.665602260 0.235018280 0.474841340 0.352669370 0.330769140 0.396179310 0.509333170 0.318456110 0.251866980 0.431199560 0.323252820 0.086013280 0.511001510 0.320829640 0.390811220 0.440775670 0.338351010 0.169328360 0.421978760 0.313808740 0.531785480 0.465104030 0.403850580 0.283544280 0.594537400 0.430610040 0.398464810 0.474142770 0.409827910 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) 0.030065513 -0.017358332 0.000000000 0.333333333 -0.000000000 0.000000000 0.000000000 0.034716664 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420552 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716664 0.034716664 0.034420552 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 5 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 -0.000000 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.030066 -0.017358 0.000000 2.000000 0.030066 0.017358 0.000000 2.000000 0.000000 0.034717 0.000000 2.000000 -0.030066 0.052075 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 73 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 995328 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123 dimension x,y,z NGX = 72 NGY = 72 NGZ = 192 dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384 support grid NGXF= 288 NGYF= 288 NGZF= 768 ions per type = 64 4 4 1 NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u. SYSTEM = 1 POSCAR = No title Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.1E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.1000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 195.08 1.00 16.00 32.07 Ionic Valenz ZVAL = 10.00 1.00 6.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.30 1.02 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 674.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 42.37 285.90 Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205630 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 11.086899990 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000 5.543449990 9.601537040 0.000000000 0.000000000 0.104149991 0.000000000 0.000000000 0.000000000 29.052410010 0.000000000 0.000000000 0.034420552 length of vectors 11.086899990 11.086899987 29.052410010 0.104149991 0.104149991 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) 0.66667137 0.66668213 0.99992624 0.41667866 0.91667453 0.99992580 0.41667974 0.66668144 0.99992773 0.16667708 0.91667867 0.99991776 0.91666864 0.41667199 0.99992435 0.91666065 0.16666465 0.99991498 0.66667648 0.41667647 0.99991759 0.16667161 0.16667139 0.99992409 0.91666446 0.91670309 0.99991849 0.91666539 0.66669673 0.99992526 0.66667702 0.91668074 0.99991763 0.16667322 0.66669251 0.99992746 0.66670233 0.16666667 0.99991630 0.41669202 0.41667500 0.99992679 0.41669435 0.16666804 0.99992518 0.16667737 0.41667907 0.99991828 0.75001392 0.74997919 0.07796675 0.75001389 0.50001973 0.07796469 0.50001556 0.74999619 0.07798243 0.00008159 0.49995572 0.07800783 0.49999549 0.99999881 0.07796471 0.24996000 0.25006348 0.07800070 0.25002780 0.00000461 0.07796126 0.00006460 0.25004965 0.07798548 0.50000573 0.50002682 0.07796207 0.25002824 0.75000111 0.07796346 0.24997249 0.49996775 0.07799536 0.00004875 0.74992258 0.07797590 0.75004550 0.24996860 0.07796299 0.75002060 0.00002097 0.07796409 0.49993917 0.25003015 0.07797334 0.99999274 0.00002278 0.07796056 0.33259351 0.33308268 0.15610637 0.08418711 0.58204114 0.15630849 0.08445131 0.33347792 0.15659410 0.83360918 0.58290969 0.15568411 0.58409708 0.08294012 0.15545744 0.58401149 0.83279086 0.15560504 0.33394530 0.08237815 0.15559741 0.83403300 0.83290221 0.15542721 0.58388475 0.58253822 0.15572424 0.58453759 0.33215295 0.15524487 0.33379787 0.58326235 0.15547378 0.83418086 0.33256179 0.15544937 0.33368183 0.83277001 0.15565371 0.08348510 0.08303960 0.15543206 0.08327861 0.83320086 0.15534994 0.83386882 0.08274956 0.15582105 0.41997638 0.41514376 0.23342297 0.41970037 0.16299636 0.23451632 0.16785092 0.41467372 0.23697779 0.66818409 0.16505607 0.23521927 0.16768514 0.66748246 0.23445285 0.91756203 0.91558917 0.23498699 0.91579710 0.66707643 0.23474469 0.66793122 0.91523968 0.23489040 0.16794299 0.16311719 0.23460762 0.91553996 0.41564116 0.23474928 0.91755877 0.16532748 0.23497132 0.66801461 0.41534532 0.23505077 0.41804918 0.91468290 0.23493082 0.41794041 0.66562378 0.23534380 0.16768405 0.91529008 0.23486749 0.66721206 0.66560226 0.23501828 0.47484134 0.35266937 0.33076914 0.39617931 0.50933317 0.31845611 0.25186698 0.43119956 0.32325282 0.08601328 0.51100151 0.32082964 0.39081122 0.44077567 0.33835101 0.16932836 0.42197876 0.31380874 0.53178548 0.46510403 0.40385058 0.28354428 0.59453740 0.43061004 0.39846481 0.47414277 0.40982791 position of ions in cartesian coordinates (Angst): 11.08703785 6.40117317 29.05026710 9.70121405 8.80148445 29.05025432 8.31540183 6.40116654 29.05031039 6.92949448 8.80152420 29.05002074 12.47281387 4.00069155 29.05021220 11.08682210 1.60023681 29.04993997 9.70120063 4.00073456 29.05001580 2.77180599 1.60030152 29.05020464 15.24466493 8.80175867 29.05004195 13.85877748 6.40131335 29.05023863 12.47295529 8.80154408 29.05001696 5.54366591 6.40127283 29.05030255 8.31557041 1.60025621 29.04997832 6.92963978 4.00072045 29.05028308 5.54376453 1.60026936 29.05023631 4.15777492 4.00075952 29.05003585 12.47280146 7.20095297 2.26512199 11.08716336 4.80095796 2.26506214 9.70118888 7.20111620 2.26557753 2.77238411 4.80034336 2.26631546 11.08684339 9.60152561 2.26506272 4.15749592 2.40099377 2.26610832 2.77205877 0.00004426 2.26496249 1.38685394 2.40086098 2.26566614 8.31538719 4.80102603 2.26498602 6.92963174 7.20116344 2.26502641 5.54296622 4.80045887 2.26595318 4.15769880 7.20040943 2.26538782 9.70136788 2.40008277 2.26501275 8.31551963 0.00020134 2.26504471 6.92880521 2.40067375 2.26531344 11.08694578 0.00021872 2.26494215 5.53385816 3.19810569 4.53526627 4.15989002 5.58848956 4.54113834 2.78492140 3.20190060 4.54943600 12.47347232 5.59682898 4.52299860 6.93560032 0.79635263 4.51641329 11.09141147 7.99607229 4.52070142 4.15907730 0.79095686 4.52047975 13.86399221 7.99714142 4.51553503 9.70274332 5.59326230 4.52416447 8.32198307 3.18917885 4.51023762 6.93406927 5.60021506 4.51688800 11.09201942 3.19310434 4.51617883 8.31591598 7.99587210 4.52211540 1.38591682 0.79730780 4.51567594 5.54210892 8.00000892 4.51329015 9.70373826 0.79452297 4.52697703 6.95756480 3.98601819 6.78149983 5.55673820 1.56501559 6.81326428 4.15966939 3.98150508 6.88477592 8.32307025 1.58479197 6.83368667 5.55926401 6.40885756 6.81142033 15.24844124 8.79106333 6.82693838 13.85125569 6.40495905 6.81989898 12.47887203 8.78770769 6.82413221 2.76619912 1.56617574 6.81591677 12.45458596 3.99079399 6.82003233 11.08936694 1.58739792 6.82648313 9.70865718 3.98795347 6.82879134 9.70536836 8.78236174 6.82530651 8.32351566 6.39101138 6.83730457 6.93296108 8.78819161 6.82346662 11.08704622 6.39080475 6.82784743 7.21952346 3.38616802 9.60964067 7.21586334 4.89038130 9.25191748 5.18275721 4.14017855 9.39127346 3.78633195 4.90639993 9.32087424 6.77630279 4.23212392 9.82991227 4.21654475 4.05164469 9.11690018 8.47413336 4.46571357 11.73283263 6.43941542 5.70847287 12.51025944 7.04612623 4.55249937 11.90648847 -------------------------------------------------------------------------------------------------------- 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 4762 (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 : 9008 total energy-change (2. order) : 0.4223673E+04 (-0.2538777E+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 248, dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem Tr[quadrupol] -14406.062654 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004251 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64793148 Ewald energy TEWEN = 350006.08870275 -Hartree energ DENC = -400481.99286868 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.50854713 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00092248 eigenvalues EBANDS = 2457.61693468 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4223.67272687 eV energy without entropy = 4223.67180439 energy(sigma->0) = 4223.67241937 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11000 total energy-change (2. order) :-0.4327893E+04 (-0.3929376E+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 248, dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem Tr[quadrupol] -14406.062654 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004251 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64793148 Ewald energy TEWEN = 350006.08870275 -Hartree energ DENC = -400481.99286868 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.50854713 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00162497 eigenvalues EBANDS = -1870.27307675 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -104.21983202 eV energy without entropy = -104.21820705 energy(sigma->0) = -104.21929036 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10312 total energy-change (2. order) :-0.3218529E+03 (-0.3013222E+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 248, dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem Tr[quadrupol] -14406.062654 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004251 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64793148 Ewald energy TEWEN = 350006.08870275 -Hartree energ DENC = -400481.99286868 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.50854713 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01389499 eigenvalues EBANDS = -2192.14150108 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.07273639 eV energy without entropy = -426.08663138 energy(sigma->0) = -426.07736805 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10896 total energy-change (2. order) :-0.8467908E+01 (-0.8353125E+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 248, dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem Tr[quadrupol] -14406.062654 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004251 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64793148 Ewald energy TEWEN = 350006.08870275 -Hartree energ DENC = -400481.99286868 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.50854713 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01261116 eigenvalues EBANDS = -2200.60812562 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.54064476 eV energy without entropy = -434.55325592 energy(sigma->0) = -434.54484848 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11200 total energy-change (2. order) :-0.2865627E+00 (-0.2858060E+00) number of electron 674.0000014 magnetization 69.8397630 augmentation part 188.6017831 magnetization 54.1420457 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem Tr[quadrupol] -14406.062654 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004251 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10173E+02 rms(broyden)= 0.10172E+02 rms(prec ) = 0.10240E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64793148 Ewald energy TEWEN = 350006.08870275 -Hartree energ DENC = -400481.99286868 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.50854713 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01250570 eigenvalues EBANDS = -2200.89458285 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.82720745 eV energy without entropy = -434.83971315 energy(sigma->0) = -434.83137602 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9696 total energy-change (2. order) : 0.5239802E+02 (-0.1082633E+02) number of electron 674.0000016 magnetization 66.7587313 augmentation part 198.9886084 magnetization 49.2532757 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.518154 electrons x Angstroem Tr[quadrupol] -14394.473981 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007855 eV added-field ion interaction 9.388787 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70333E+01 rms(broyden)= 0.70329E+01 rms(prec ) = 0.74066E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9773 0.9773 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.03311514 Ewald energy TEWEN = 350006.08870275 -Hartree energ DENC = -399703.98207857 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 378.09332222 PAW double counting = 52249.60302007 -50541.41178188 entropy T*S EENTRO = 0.00578773 eigenvalues EBANDS = -2852.80991296 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.42919218 eV energy without entropy = -382.43497991 energy(sigma->0) = -382.43112142 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11016 total energy-change (2. order) :-0.3526706E+03 (-0.3656470E+02) number of electron 674.0000014 magnetization 65.0855817 augmentation part 183.3484042 magnetization 45.6194374 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -5.751862 electrons x Angstroem Tr[quadrupol] -14411.707880 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.967889 eV added-field ion interaction -121.383351 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13903E+02 rms(broyden)= 0.13903E+02 rms(prec ) = 0.18297E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6783 1.1688 0.1877 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1231.30094308 Ewald energy TEWEN = 350006.08870275 -Hartree energ DENC = -400516.01517911 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.15731421 PAW double counting = 56878.73636231 -55210.13640707 entropy T*S EENTRO = 0.00158177 eigenvalues EBANDS = -2210.18376287 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -735.09981160 eV energy without entropy = -735.10139337 energy(sigma->0) = -735.10033886 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10159 total energy-change (2. order) : 0.2268160E+03 (-0.1187001E+02) number of electron 674.0000016 magnetization 62.6712761 augmentation part 197.0582863 magnetization 49.3490174 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 3.108962 electrons x Angstroem Tr[quadrupol] -14408.322447 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.282774 eV added-field ion interaction 84.161419 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91571E+01 rms(broyden)= 0.91567E+01 rms(prec ) = 0.10607E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6721 1.4876 0.3685 0.1601 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1437.53082779 Ewald energy TEWEN = 350006.08870275 -Hartree energ DENC = -400146.48727947 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.57249223 PAW double counting = 59051.61714134 -57409.44698204 entropy T*S EENTRO = -0.02069028 eigenvalues EBANDS = -2533.08864512 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -508.28379948 eV energy without entropy = -508.26310921 energy(sigma->0) = -508.27690272 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10230 total energy-change (2. order) : 0.1073669E+03 (-0.6581296E+01) number of electron 674.0000015 magnetization 60.5741685 augmentation part 201.7278368 magnetization 47.9675277 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.568661 electrons x Angstroem Tr[quadrupol] -14387.129953 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009461 eV added-field ion interaction 10.303954 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49872E+01 rms(broyden)= 0.49869E+01 rms(prec ) = 0.61706E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7131 1.7437 0.4905 0.4905 0.1276 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.94667615 Ewald energy TEWEN = 350006.08870275 -Hartree energ DENC = -399546.02065114 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.50211245 PAW double counting = 61427.07569375 -59810.31186907 entropy T*S EENTRO = 0.01703329 eigenvalues EBANDS = -2930.16525122 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.91691972 eV energy without entropy = -400.93395301 energy(sigma->0) = -400.92259748 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10183 total energy-change (2. order) : 0.9309935E+01 (-0.4008736E+01) number of electron 674.0000015 magnetization 58.9993447 augmentation part 200.4006210 magnetization 43.9798229 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -1.381802 electrons x Angstroem Tr[quadrupol] -14402.536577 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.055860 eV added-field ion interaction -33.283399 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43699E+01 rms(broyden)= 0.43694E+01 rms(prec ) = 0.60880E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6891 1.9155 0.6265 0.3856 0.3856 0.1323 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1320.31292335 Ewald energy TEWEN = 350006.08870275 -Hartree energ DENC = -399958.83012426 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.80061001 PAW double counting = 61752.56440822 -60127.57306109 entropy T*S EENTRO = -0.01004032 eigenvalues EBANDS = -2474.91103709 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.60698511 eV energy without entropy = -391.59694479 energy(sigma->0) = -391.60363833 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10270 total energy-change (2. order) : 0.1215563E+01 (-0.2246584E+01) number of electron 674.0000016 magnetization 56.7885957 augmentation part 200.2378491 magnetization 41.4004565 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.371414 electrons x Angstroem Tr[quadrupol] -14413.028014 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004036 eV added-field ion interaction 12.270739 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45662E+01 rms(broyden)= 0.45658E+01 rms(prec ) = 0.60145E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7005 2.2640 0.7729 0.4232 0.4232 0.1379 0.1820 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.91888595 Ewald energy TEWEN = 350006.08870275 -Hartree energ DENC = -400188.35900721 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.39767173 PAW double counting = 62204.11018585 -60579.70608320 entropy T*S EENTRO = -0.01211309 eigenvalues EBANDS = -2291.78029836 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.39142226 eV energy without entropy = -390.37930917 energy(sigma->0) = -390.38738456 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9920 total energy-change (2. order) : 0.1324567E+02 (-0.6456271E+00) number of electron 674.0000016 magnetization 56.1741397 augmentation part 200.4110407 magnetization 41.5046958 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.758589 electrons x Angstroem Tr[quadrupol] -14407.174365 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016835 eV added-field ion interaction 29.588854 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28737E+01 rms(broyden)= 0.28736E+01 rms(prec ) = 0.35372E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6508 2.0636 0.7141 0.7141 0.3568 0.3568 0.1355 0.2149 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1383.22420136 Ewald energy TEWEN = 350006.08870275 -Hartree energ DENC = -400068.20422017 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.00888745 PAW double counting = 63149.64758712 -61535.42537321 entropy T*S EENTRO = -0.00209582 eigenvalues EBANDS = -2404.43407868 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.14575589 eV energy without entropy = -377.14366007 energy(sigma->0) = -377.14505728 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10099 total energy-change (2. order) : 0.2657930E+01 (-0.2668726E+00) number of electron 674.0000016 magnetization 55.5265324 augmentation part 200.8875828 magnetization 39.7138955 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.794037 electrons x Angstroem Tr[quadrupol] -14403.363419 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018445 eV added-field ion interaction 21.495052 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23709E+01 rms(broyden)= 0.23709E+01 rms(prec ) = 0.30360E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6015 2.0504 0.6831 0.6831 0.3929 0.3929 0.2880 0.1365 0.1852 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.12878868 Ewald energy TEWEN = 350006.08870275 -Hartree energ DENC = -399981.17302618 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.90210289 PAW double counting = 62725.84644315 -61107.94593249 entropy T*S EENTRO = -0.00632766 eigenvalues EBANDS = -2485.27921079 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.48782633 eV energy without entropy = -374.48149867 energy(sigma->0) = -374.48571711 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10245 total energy-change (2. order) : 0.8023054E-01 (-0.1399610E+00) number of electron 674.0000016 magnetization 54.1813765 augmentation part 200.9809728 magnetization 38.4092797 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.771328 electrons x Angstroem Tr[quadrupol] -14400.454150 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017406 eV added-field ion interaction 20.880300 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15094E+01 rms(broyden)= 0.15094E+01 rms(prec ) = 0.17831E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5961 2.1111 0.6951 0.6951 0.5578 0.3687 0.3687 0.1360 0.2046 0.2281 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.51507700 Ewald energy TEWEN = 350006.08870275 -Hartree energ DENC = -399916.50573820 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.62842496 PAW double counting = 62639.97919836 -61021.22388451 entropy T*S EENTRO = -0.01095189 eigenvalues EBANDS = -2547.82905758 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.40759580 eV energy without entropy = -374.39664391 energy(sigma->0) = -374.40394517 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10423 total energy-change (2. order) :-0.3230972E+01 (-0.1209311E+00) number of electron 674.0000015 magnetization 51.8686757 augmentation part 201.0520978 magnetization 36.0672372 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.760851 electrons x Angstroem Tr[quadrupol] -14397.500050 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016936 eV added-field ion interaction 27.406977 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12155E+01 rms(broyden)= 0.12154E+01 rms(prec ) = 0.13328E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6237 2.1373 0.8268 0.8268 0.5698 0.5698 0.3827 0.3827 0.1360 0.1978 0.2074 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1381.04222334 Ewald energy TEWEN = 350006.08870275 -Hartree energ DENC = -399855.14760566 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.37959943 PAW double counting = 62820.57937810 -61203.73373056 entropy T*S EENTRO = -0.00566057 eigenvalues EBANDS = -2613.79210774 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.63856759 eV energy without entropy = -377.63290702 energy(sigma->0) = -377.63668073 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10718 total energy-change (2. order) :-0.6436816E+01 (-0.1307721E+00) number of electron 674.0000015 magnetization 49.9195806 augmentation part 200.8142782 magnetization 35.3609187 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.780853 electrons x Angstroem Tr[quadrupol] -14396.474016 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017838 eV added-field ion interaction 23.467943 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17528E+01 rms(broyden)= 0.17528E+01 rms(prec ) = 0.21633E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6300 1.9641 0.9488 0.9488 0.7367 0.7367 0.3585 0.3585 0.3362 0.1361 0.2178 0.1878 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1377.10228765 Ewald energy TEWEN = 350006.08870275 -Hartree energ DENC = -399864.92785335 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.04642598 PAW double counting = 62902.00038620 -61285.31820012 entropy T*S EENTRO = -0.02220850 eigenvalues EBANDS = -2602.99555768 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.07538376 eV energy without entropy = -384.05317526 energy(sigma->0) = -384.06798092 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10542 total energy-change (2. order) :-0.1649691E+01 (-0.9738663E-01) number of electron 674.0000015 magnetization 47.7656781 augmentation part 200.5034749 magnetization 32.4809222 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.622466 electrons x Angstroem Tr[quadrupol] -14398.240689 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011335 eV added-field ion interaction 20.564955 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14135E+01 rms(broyden)= 0.14135E+01 rms(prec ) = 0.18143E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6575 1.7585 1.7585 0.7092 0.7092 0.8385 0.6334 0.3605 0.3605 0.1360 0.2373 0.1988 0.1900 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.20580161 Ewald energy TEWEN = 350006.08870275 -Hartree energ DENC = -399925.30526174 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.32582300 PAW double counting = 62736.70774074 -61117.27530983 entropy T*S EENTRO = -0.01114376 eigenvalues EBANDS = -2543.41206090 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.72507481 eV energy without entropy = -385.71393105 energy(sigma->0) = -385.72136023 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10907 total energy-change (2. order) :-0.3238076E+01 (-0.1049940E+00) number of electron 674.0000015 magnetization 44.2975825 augmentation part 200.2403194 magnetization 29.3962973 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.548282 electrons x Angstroem Tr[quadrupol] -14400.315301 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008795 eV added-field ion interaction 19.749952 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10087E+01 rms(broyden)= 0.10087E+01 rms(prec ) = 0.12505E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6910 2.0469 2.0469 1.0126 0.7016 0.7016 0.6699 0.3659 0.3659 0.3165 0.1360 0.2326 0.2026 0.1835 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.39333998 Ewald energy TEWEN = 350006.08870275 -Hartree energ DENC = -399981.69472697 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.69459821 PAW double counting = 62680.10127819 -61059.40582711 entropy T*S EENTRO = -0.00923928 eigenvalues EBANDS = -2488.08190969 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.96315059 eV energy without entropy = -388.95391132 energy(sigma->0) = -388.96007083 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11512 total energy-change (2. order) :-0.4919802E+01 (-0.1547077E+00) number of electron 674.0000015 magnetization 41.4718763 augmentation part 200.2150735 magnetization 27.6290361 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.565090 electrons x Angstroem Tr[quadrupol] -14401.411682 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009342 eV added-field ion interaction 20.355386 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67089E+00 rms(broyden)= 0.67086E+00 rms(prec ) = 0.75402E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7090 2.1831 2.1831 1.0677 0.7279 0.7279 0.7636 0.3701 0.3701 0.4375 0.3417 0.1360 0.2296 0.2025 0.1855 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.99822586 Ewald energy TEWEN = 350006.08870275 -Hartree energ DENC = -400002.15446512 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.06974447 PAW double counting = 62651.62701098 -61030.93428727 entropy T*S EENTRO = -0.01265288 eigenvalues EBANDS = -2469.51586516 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.88295304 eV energy without entropy = -393.87030016 energy(sigma->0) = -393.87873542 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11027 total energy-change (2. order) :-0.3318259E+01 (-0.8312383E-01) number of electron 674.0000015 magnetization 38.5632577 augmentation part 200.3590512 magnetization 25.8440839 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.630924 electrons x Angstroem Tr[quadrupol] -14401.235324 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011646 eV added-field ion interaction 28.374167 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65722E+00 rms(broyden)= 0.65721E+00 rms(prec ) = 0.72480E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7119 2.5292 2.0013 0.9829 0.9829 0.7679 0.7679 0.4360 0.4360 0.3658 0.3658 0.1360 0.2941 0.2263 0.2023 0.1844 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1382.01470402 Ewald energy TEWEN = 350006.08870275 -Hartree energ DENC = -399980.40646347 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.71782956 PAW double counting = 62630.25831456 -61010.08973480 entropy T*S EENTRO = -0.01849171 eigenvalues EBANDS = -2499.71670665 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.20121241 eV energy without entropy = -397.18272070 energy(sigma->0) = -397.19504851 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11352 total energy-change (2. order) :-0.2471447E+01 (-0.8239917E-01) number of electron 674.0000015 magnetization 35.9409897 augmentation part 200.4497833 magnetization 24.4329302 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.669499 electrons x Angstroem Tr[quadrupol] -14400.747039 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013113 eV added-field ion interaction 28.111430 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66729E+00 rms(broyden)= 0.66728E+00 rms(prec ) = 0.74194E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7241 2.7462 2.0188 1.0047 1.0047 0.7954 0.7954 0.5841 0.5841 0.3646 0.3646 0.3301 0.1360 0.1852 0.2023 0.2349 0.2349 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1381.75049893 Ewald energy TEWEN = 350006.08870275 -Hartree energ DENC = -399963.51903175 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.17964364 PAW double counting = 62592.00505849 -60971.99795154 entropy T*S EENTRO = -0.01683042 eigenvalues EBANDS = -2517.11338318 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.67265977 eV energy without entropy = -399.65582934 energy(sigma->0) = -399.66704963 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11321 total energy-change (2. order) :-0.2154967E+01 (-0.6329185E-01) number of electron 674.0000015 magnetization 31.0010062 augmentation part 200.4072451 magnetization 20.4813169 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.669063 electrons x Angstroem Tr[quadrupol] -14400.794236 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013096 eV added-field ion interaction 28.093127 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65950E+00 rms(broyden)= 0.65950E+00 rms(prec ) = 0.74160E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8030 3.5550 2.1976 1.3132 1.3132 0.7243 0.7243 0.7214 0.7214 0.3665 0.3665 0.3984 0.1360 0.2951 0.2315 0.1846 0.2008 0.2008 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1381.73221311 Ewald energy TEWEN = 350006.08870275 -Hartree energ DENC = -399961.59856717 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.76658533 PAW double counting = 62544.75863005 -60924.50095510 entropy T*S EENTRO = -0.01238727 eigenvalues EBANDS = -2520.01248202 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.82762700 eV energy without entropy = -401.81523973 energy(sigma->0) = -401.82349791 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12491 total energy-change (2. order) :-0.3737644E+01 (-0.1586246E+00) number of electron 674.0000015 magnetization 26.2407499 augmentation part 200.2190532 magnetization 17.5712928 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.588525 electrons x Angstroem Tr[quadrupol] -14401.527457 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010133 eV added-field ion interaction 24.711455 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67534E+00 rms(broyden)= 0.67534E+00 rms(prec ) = 0.78926E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8961 5.1664 2.2917 1.4370 1.4370 0.7307 0.7307 0.7522 0.7522 0.5041 0.3665 0.3665 0.3481 0.3012 0.1360 0.2276 0.2024 0.1850 0.1936 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1378.35350431 Ewald energy TEWEN = 350006.08870275 -Hartree energ DENC = -399976.61153010 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.18041521 PAW double counting = 62435.87916097 -60814.78734292 entropy T*S EENTRO = -0.02048325 eigenvalues EBANDS = -2503.59833158 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.56527129 eV energy without entropy = -405.54478804 energy(sigma->0) = -405.55844354 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12456 total energy-change (2. order) :-0.2808993E+01 (-0.1231851E+00) number of electron 674.0000015 magnetization 22.2569960 augmentation part 200.0592427 magnetization 15.8149112 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.456433 electrons x Angstroem Tr[quadrupol] -14403.081066 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006095 eV added-field ion interaction 16.441390 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65426E+00 rms(broyden)= 0.65425E+00 rms(prec ) = 0.73233E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9080 5.8453 2.3691 1.4898 1.4898 0.7356 0.7356 0.7766 0.7766 0.4991 0.3663 0.3663 0.3464 0.3150 0.1360 0.2241 0.2095 0.2010 0.1875 0.1821 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.08747756 Ewald energy TEWEN = 350006.08870275 -Hartree energ DENC = -400005.80845803 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.07003919 PAW double counting = 62329.51503572 -60707.84115023 entropy T*S EENTRO = -0.02364207 eigenvalues EBANDS = -2467.41290294 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.37426472 eV energy without entropy = -408.35062265 energy(sigma->0) = -408.36638403 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11756 total energy-change (2. order) :-0.1900058E+01 (-0.6308374E-01) number of electron 674.0000015 magnetization 22.3675835 augmentation part 199.9690777 magnetization 17.7314914 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.306685 electrons x Angstroem Tr[quadrupol] -14404.806883 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002752 eV added-field ion interaction 10.132200 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57338E+00 rms(broyden)= 0.57338E+00 rms(prec ) = 0.60797E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8667 5.8052 2.3554 1.4791 1.4791 0.7356 0.7356 0.7748 0.7748 0.5112 0.3663 0.3663 0.3565 0.3126 0.1360 0.2259 0.2259 0.2019 0.1844 0.1897 0.1179 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.78163077 Ewald energy TEWEN = 350006.08870275 -Hartree energ DENC = -400032.87187600 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.49797372 PAW double counting = 62234.89407428 -60612.71992920 entropy T*S EENTRO = -0.02096274 eigenvalues EBANDS = -2434.87457005 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.27432316 eV energy without entropy = -410.25336042 energy(sigma->0) = -410.26733558 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10635 total energy-change (2. order) :-0.1564266E+00 (-0.2192947E-02) number of electron 674.0000015 magnetization 22.2781052 augmentation part 199.9703577 magnetization 17.5953798 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.311637 electrons x Angstroem Tr[quadrupol] -14404.738400 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002841 eV added-field ion interaction 10.295828 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57348E+00 rms(broyden)= 0.57348E+00 rms(prec ) = 0.60889E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8358 5.8235 2.3507 1.4829 1.4829 0.7352 0.7352 0.7733 0.7733 0.5118 0.3663 0.3663 0.3580 0.3112 0.1360 0.2284 0.2284 0.2021 0.1846 0.1901 0.1563 0.1563 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.94516961 Ewald energy TEWEN = 350006.08870275 -Hartree energ DENC = -400032.09014188 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.33300476 PAW double counting = 62236.88164922 -60614.72971768 entropy T*S EENTRO = -0.02137103 eigenvalues EBANDS = -2435.78867880 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.43074972 eV energy without entropy = -410.40937870 energy(sigma->0) = -410.42362605 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11342 total energy-change (2. order) :-0.2754736E-01 (-0.6301358E-03) number of electron 674.0000015 magnetization 21.5060419 augmentation part 199.9676814 magnetization 16.8573129 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.307535 electrons x Angstroem Tr[quadrupol] -14404.752257 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002767 eV added-field ion interaction 10.160299 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57543E+00 rms(broyden)= 0.57543E+00 rms(prec ) = 0.61286E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8464 5.9538 2.3343 1.4864 1.4864 0.7342 0.7342 0.7741 0.7741 0.5244 0.5244 0.5193 0.3664 0.3664 0.3673 0.3115 0.1360 0.2337 0.2337 0.2019 0.1878 0.1848 0.1848 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.80971427 Ewald energy TEWEN = 350006.08870275 -Hartree energ DENC = -400032.31307340 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.31513876 PAW double counting = 62238.28810069 -60616.14030492 entropy T*S EENTRO = -0.02102617 eigenvalues EBANDS = -2435.43618238 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.45829709 eV energy without entropy = -410.43727091 energy(sigma->0) = -410.45128836 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11382 total energy-change (2. order) :-0.1252048E+00 (-0.1957473E-02) number of electron 674.0000015 magnetization 19.7633729 augmentation part 199.9688790 magnetization 15.4061244 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.293457 electrons x Angstroem Tr[quadrupol] -14404.808962 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002519 eV added-field ion interaction 9.695181 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56545E+00 rms(broyden)= 0.56545E+00 rms(prec ) = 0.60437E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8498 6.0941 2.3162 1.4922 1.4922 0.8037 0.8037 0.7340 0.7340 0.7792 0.7792 0.5143 0.3664 0.3664 0.3695 0.3157 0.1360 0.2286 0.2286 0.2017 0.1845 0.1905 0.2074 0.2074 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.34484426 Ewald energy TEWEN = 350006.08870275 -Hartree energ DENC = -400031.49496648 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.21743571 PAW double counting = 62251.79251561 -60629.74759239 entropy T*S EENTRO = -0.01907211 eigenvalues EBANDS = -2435.71600258 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.58350192 eV energy without entropy = -410.56442980 energy(sigma->0) = -410.57714455 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12697 total energy-change (2. order) :-0.4829332E+00 (-0.6366956E-02) number of electron 674.0000015 magnetization 17.5629508 augmentation part 199.9633756 magnetization 13.9045808 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.245386 electrons x Angstroem Tr[quadrupol] -14405.268539 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001762 eV added-field ion interaction 8.107023 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53714E+00 rms(broyden)= 0.53714E+00 rms(prec ) = 0.56983E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8903 6.4428 2.2803 1.5025 1.5025 1.2820 1.2820 0.7357 0.7357 0.7697 0.7697 0.5285 0.3665 0.3665 0.3862 0.3862 0.3658 0.3040 0.1360 0.2458 0.2290 0.2022 0.1848 0.1904 0.1716 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.75744427 Ewald energy TEWEN = 350006.08870275 -Hartree energ DENC = -400035.25578515 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.78446960 PAW double counting = 62255.15195423 -60633.17304968 entropy T*S EENTRO = -0.01404860 eigenvalues EBANDS = -2430.35675590 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.06643516 eV energy without entropy = -411.05238656 energy(sigma->0) = -411.06175229 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13214 total energy-change (2. order) :-0.5270513E+00 (-0.7136603E-02) number of electron 674.0000015 magnetization 10.7383419 augmentation part 199.9507292 magnetization 7.8417798 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.184745 electrons x Angstroem Tr[quadrupol] -14405.851870 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000999 eV added-field ion interaction 6.103575 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51426E+00 rms(broyden)= 0.51426E+00 rms(prec ) = 0.54661E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0033 8.6212 2.2750 1.6998 1.6998 1.4759 1.4759 0.7416 0.7416 0.6253 0.6253 0.7379 0.6490 0.6490 0.3664 0.3664 0.3728 0.1360 0.3135 0.2833 0.2492 0.2284 0.2023 0.1849 0.1904 0.1723 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.75475905 Ewald energy TEWEN = 350006.08870275 -Hartree energ DENC = -400039.96526865 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.31512382 PAW double counting = 62252.14222192 -60630.18369016 entropy T*S EENTRO = -0.00496444 eigenvalues EBANDS = -2423.69100402 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.59348642 eV energy without entropy = -411.58852198 energy(sigma->0) = -411.59183160 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16059 total energy-change (2. order) :-0.1291519E+01 (-0.3861712E-01) number of electron 674.0000015 magnetization 5.7800798 augmentation part 199.9606234 magnetization 4.0377500 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.021167 electrons x Angstroem Tr[quadrupol] -14407.663614 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000013 eV added-field ion interaction 0.509846 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49108E+00 rms(broyden)= 0.49107E+00 rms(prec ) = 0.52306E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1310 12.4530 2.1427 1.7416 1.7416 1.3567 1.3567 0.7437 0.7437 0.8790 0.8790 0.6983 0.6339 0.6339 0.3665 0.3665 0.3895 0.3643 0.1360 0.2964 0.2662 0.2399 0.2285 0.2023 0.1849 0.1904 0.1723 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.16201490 Ewald energy TEWEN = 350006.08870275 -Hartree energ DENC = -400054.85937537 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.17867554 PAW double counting = 62200.86924099 -60578.82612915 entropy T*S EENTRO = 0.00905947 eigenvalues EBANDS = -2403.45782761 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.88500517 eV energy without entropy = -412.89406463 energy(sigma->0) = -412.88802499 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15893 total energy-change (2. order) :-0.8867859E+00 (-0.2155329E-01) number of electron 674.0000015 magnetization 6.0565581 augmentation part 199.9769981 magnetization 5.3072297 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.117682 electrons x Angstroem Tr[quadrupol] -14409.848345 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000405 eV added-field ion interaction -2.483471 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50802E+00 rms(broyden)= 0.50801E+00 rms(prec ) = 0.55329E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1389 13.3181 2.0781 1.6429 1.6429 1.5254 1.5254 0.9528 0.9528 0.7421 0.7421 0.6207 0.6207 0.6493 0.3665 0.3665 0.4536 0.3868 0.3141 0.2977 0.1360 0.2447 0.2286 0.2023 0.1849 0.1910 0.1910 0.1720 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.16830657 Ewald energy TEWEN = 350006.08870275 -Hartree energ DENC = -400079.19315926 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.37127210 PAW double counting = 62155.38839939 -60533.42892082 entropy T*S EENTRO = 0.01088366 eigenvalues EBANDS = -2376.12790881 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.77179110 eV energy without entropy = -413.78267476 energy(sigma->0) = -413.77541898 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14239 total energy-change (2. order) :-0.3759725E+00 (-0.7962247E-02) number of electron 674.0000015 magnetization 5.4344007 augmentation part 199.9479654 magnetization 4.5196259 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.150366 electrons x Angstroem Tr[quadrupol] -14410.481881 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000661 eV added-field ion interaction -3.173219 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38443E+00 rms(broyden)= 0.38443E+00 rms(prec ) = 0.44008E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2075 15.2208 2.0082 1.7656 1.7656 1.6339 1.6339 1.0604 1.0604 0.7404 0.7404 0.6741 0.6741 0.5590 0.5590 0.5020 0.3664 0.3664 0.3687 0.1360 0.3018 0.2729 0.2492 0.2286 0.2023 0.1849 0.1904 0.1743 0.1707 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.47830172 Ewald energy TEWEN = 350006.08870275 -Hartree energ DENC = -400088.70874698 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.96662393 PAW double counting = 62159.81896546 -60538.01568875 entropy T*S EENTRO = 0.00409187 eigenvalues EBANDS = -2365.73064690 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.14776357 eV energy without entropy = -414.15185544 energy(sigma->0) = -414.14912753 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13720 total energy-change (2. order) :-0.5799127E+00 (-0.5363950E-02) number of electron 674.0000015 magnetization 2.4898159 augmentation part 199.9315118 magnetization 1.6771312 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.215919 electrons x Angstroem Tr[quadrupol] -14411.270992 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001364 eV added-field ion interaction -4.556597 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35078E+00 rms(broyden)= 0.35078E+00 rms(prec ) = 0.40954E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3236 18.7639 1.9904 1.6772 1.6772 1.8123 1.8123 1.2227 1.2227 0.7415 0.7415 0.7250 0.7250 0.5929 0.5673 0.5673 0.3664 0.3664 0.3587 0.3587 0.1360 0.2952 0.2705 0.2465 0.2286 0.2023 0.1849 0.1904 0.1731 0.1683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.09422194 Ewald energy TEWEN = 350006.08870275 -Hartree energ DENC = -400094.22320787 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.28458643 PAW double counting = 62170.11825536 -60548.58879469 entropy T*S EENTRO = 0.00611275 eigenvalues EBANDS = -2358.45818622 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.72767623 eV energy without entropy = -414.73378898 energy(sigma->0) = -414.72971381 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14024 total energy-change (2. order) :-0.4978228E+00 (-0.6976594E-02) number of electron 674.0000015 magnetization 1.3855166 augmentation part 199.9895883 magnetization 1.1819992 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.297740 electrons x Angstroem Tr[quadrupol] -14411.781317 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002593 eV added-field ion interaction -16.055129 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33073E+00 rms(broyden)= 0.33073E+00 rms(prec ) = 0.38829E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3733 20.6784 1.9950 1.9950 1.6748 1.6748 1.8055 1.3327 1.3327 0.7427 0.7427 0.7769 0.7769 0.6331 0.5724 0.5724 0.3664 0.3664 0.4106 0.3838 0.1360 0.2983 0.2870 0.2491 0.2491 0.2286 0.2023 0.1849 0.1904 0.1729 0.1679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.59445974 Ewald energy TEWEN = 350006.08870275 -Hartree energ DENC = -400087.10609003 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.50682842 PAW double counting = 62160.05511031 -60538.89727569 entropy T*S EENTRO = 0.00573011 eigenvalues EBANDS = -2353.42359792 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.22549900 eV energy without entropy = -415.23122911 energy(sigma->0) = -415.22740904 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12469 total energy-change (2. order) :-0.3350179E+00 (-0.3010443E-02) number of electron 674.0000015 magnetization 1.2581661 augmentation part 200.0211833 magnetization 1.2914822 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.303686 electrons x Angstroem Tr[quadrupol] -14411.916685 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002698 eV added-field ion interaction -11.845320 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29262E+00 rms(broyden)= 0.29261E+00 rms(prec ) = 0.34443E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3708 21.3029 2.2344 2.2344 1.6506 1.6506 1.5796 1.3989 1.3989 0.7426 0.7426 0.8067 0.8067 0.6374 0.5799 0.5799 0.3664 0.3664 0.4430 0.3800 0.1360 0.3114 0.2970 0.2676 0.2486 0.2286 0.2023 0.1904 0.1850 0.1861 0.1728 0.1679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.80416403 Ewald energy TEWEN = 350006.08870275 -Hartree energ DENC = -400074.55746976 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.98761740 PAW double counting = 62171.45729448 -60550.58155809 entropy T*S EENTRO = 0.00627772 eigenvalues EBANDS = -2369.71617877 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.56051692 eV energy without entropy = -415.56679464 energy(sigma->0) = -415.56260950 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11028 total energy-change (2. order) :-0.3021152E+00 (-0.1158117E-02) number of electron 674.0000015 magnetization 1.6495638 augmentation part 200.0349834 magnetization 1.7018683 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.276776 electrons x Angstroem Tr[quadrupol] -14411.645802 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002241 eV added-field ion interaction -8.318282 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23648E+00 rms(broyden)= 0.23648E+00 rms(prec ) = 0.28449E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3593 21.4675 2.3903 2.3903 1.6116 1.6116 1.4712 1.4712 1.5003 0.7419 0.7419 0.8388 0.8388 0.6061 0.6061 0.5995 0.4698 0.4698 0.3664 0.3664 0.3734 0.1360 0.3097 0.2942 0.2617 0.2480 0.2286 0.2023 0.1849 0.1904 0.1732 0.1709 0.1662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.33165971 Ewald energy TEWEN = 350006.08870275 -Hartree energ DENC = -400062.19398183 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.57517081 PAW double counting = 62190.39581138 -60569.71658692 entropy T*S EENTRO = 0.00539836 eigenvalues EBANDS = -2385.29943970 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.86263213 eV energy without entropy = -415.86803049 energy(sigma->0) = -415.86443158 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10787 total energy-change (2. order) :-0.2316882E+00 (-0.8694022E-03) number of electron 674.0000015 magnetization 1.7699412 augmentation part 200.0415503 magnetization 1.7219532 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.229040 electrons x Angstroem Tr[quadrupol] -14411.031759 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001535 eV added-field ion interaction -6.200253 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20360E+00 rms(broyden)= 0.20359E+00 rms(prec ) = 0.24490E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3677 22.0728 2.5264 2.5264 1.5897 1.5897 1.5133 1.5133 1.4694 0.9408 0.9408 0.7410 0.7410 0.6661 0.6661 0.5632 0.5473 0.5473 0.3664 0.3664 0.3731 0.3378 0.1360 0.2990 0.2823 0.2521 0.2521 0.2286 0.2023 0.1849 0.1904 0.1730 0.1690 0.1648 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.45039494 Ewald energy TEWEN = 350006.08870275 -Hartree energ DENC = -400047.53033559 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.27458908 PAW double counting = 62207.71017964 -60587.14349916 entropy T*S EENTRO = 0.00428401 eigenvalues EBANDS = -2401.89926934 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.09432036 eV energy without entropy = -416.09860437 energy(sigma->0) = -416.09574836 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11214 total energy-change (2. order) :-0.1391651E+00 (-0.1054172E-02) number of electron 674.0000015 magnetization 1.5754746 augmentation part 200.0612962 magnetization 1.4756174 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.163691 electrons x Angstroem Tr[quadrupol] -14410.149433 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000784 eV added-field ion interaction -3.942806 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17532E+00 rms(broyden)= 0.17532E+00 rms(prec ) = 0.21173E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3623 22.5081 2.5517 2.5517 1.5996 1.5996 1.5757 1.4671 1.4671 1.0436 1.0436 0.7412 0.7412 0.7039 0.7039 0.5590 0.5590 0.5656 0.3664 0.3664 0.3840 0.3840 0.1360 0.3166 0.2991 0.2738 0.2286 0.2536 0.2445 0.2023 0.1849 0.1904 0.1731 0.1692 0.1643 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.70859250 Ewald energy TEWEN = 350006.08870275 -Hartree energ DENC = -400024.58388697 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.03350010 PAW double counting = 62219.16509237 -60598.67118434 entropy T*S EENTRO = 0.00349314 eigenvalues EBANDS = -2426.92842839 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.23348551 eV energy without entropy = -416.23697865 energy(sigma->0) = -416.23464989 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10720 total energy-change (2. order) :-0.6647084E-01 (-0.5752612E-03) number of electron 674.0000015 magnetization 1.4214213 augmentation part 200.0822332 magnetization 1.3375771 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.116880 electrons x Angstroem Tr[quadrupol] -14409.407611 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000400 eV added-field ion interaction -2.815274 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15487E+00 rms(broyden)= 0.15487E+00 rms(prec ) = 0.18780E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3611 22.7752 2.5399 2.5399 1.9612 1.6160 1.6160 1.4689 1.4689 1.0935 1.0935 0.7419 0.7419 0.7708 0.7708 0.5784 0.5784 0.5655 0.4813 0.3664 0.3664 0.3760 0.3624 0.1360 0.3003 0.2890 0.2594 0.2469 0.2286 0.2023 0.2210 0.1849 0.1904 0.1730 0.1691 0.1643 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.83650865 Ewald energy TEWEN = 350006.08870275 -Hartree energ DENC = -400004.49730988 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.87895565 PAW double counting = 62219.62432571 -60599.12855247 entropy T*S EENTRO = 0.00333729 eigenvalues EBANDS = -2448.05655736 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.29995635 eV energy without entropy = -416.30329364 energy(sigma->0) = -416.30106878 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10712 total energy-change (2. order) :-0.5961670E-01 (-0.4340812E-03) number of electron 674.0000015 magnetization 1.3685149 augmentation part 200.0987597 magnetization 1.2932746 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.076339 electrons x Angstroem Tr[quadrupol] -14408.667240 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000170 eV added-field ion interaction -3.433137 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13625E+00 rms(broyden)= 0.13625E+00 rms(prec ) = 0.16288E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3549 22.8536 2.5318 2.5066 2.5066 1.6223 1.6223 1.5553 1.5553 1.0509 1.0509 0.7420 0.7420 0.8308 0.8308 0.5850 0.5850 0.5493 0.5493 0.3664 0.3664 0.4011 0.3800 0.1360 0.3006 0.3006 0.2722 0.2474 0.2474 0.2286 0.2023 0.1904 0.1849 0.1734 0.1750 0.1687 0.1641 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.21887474 Ewald energy TEWEN = 350006.08870275 -Hartree energ DENC = -399986.04093143 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.74937664 PAW double counting = 62218.88441352 -60598.36781528 entropy T*S EENTRO = 0.00297884 eigenvalues EBANDS = -2465.84580615 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.35957305 eV energy without entropy = -416.36255190 energy(sigma->0) = -416.36056600 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11705 total energy-change (2. order) :-0.1053461E+00 (-0.7939274E-03) number of electron 674.0000015 magnetization 1.4574808 augmentation part 200.1213947 magnetization 1.3530987 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.003255 electrons x Angstroem Tr[quadrupol] -14407.447318 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.156086 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10039E+00 rms(broyden)= 0.10039E+00 rms(prec ) = 0.11772E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3542 22.7572 3.0865 2.3957 2.3957 1.6191 1.6191 1.6849 1.6849 1.0938 1.0938 0.7419 0.7419 0.9053 0.9053 0.6009 0.6009 0.6041 0.6041 0.5299 0.3664 0.3664 0.3693 0.3693 0.1360 0.3048 0.2921 0.2634 0.2286 0.2515 0.2427 0.2023 0.1849 0.1904 0.1731 0.1696 0.1670 0.1637 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.80826774 Ewald energy TEWEN = 350006.08870275 -Hartree energ DENC = -399955.03082418 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.54148044 PAW double counting = 62222.17477527 -60601.64449314 entropy T*S EENTRO = 0.00310292 eigenvalues EBANDS = -2500.35656430 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.46491918 eV energy without entropy = -416.46802210 energy(sigma->0) = -416.46595349 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11906 total energy-change (2. order) :-0.1173672E+00 (-0.8063797E-03) number of electron 674.0000015 magnetization 1.3926503 augmentation part 200.1397434 magnetization 1.2283595 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.091246 electrons x Angstroem Tr[quadrupol] -14406.134461 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000244 eV added-field ion interaction 4.103570 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75684E-01 rms(broyden)= 0.75681E-01 rms(prec ) = 0.84194E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3537 22.7770 3.6969 2.0344 2.0344 1.9356 1.9356 1.6227 1.6227 1.3043 1.3043 0.9101 0.9101 0.7418 0.7418 0.6441 0.6441 0.6061 0.6061 0.5462 0.3664 0.3664 0.3918 0.3918 0.3399 0.1360 0.3026 0.2912 0.2652 0.2286 0.2453 0.2453 0.2023 0.1849 0.1904 0.1730 0.1694 0.1667 0.1637 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.75550859 Ewald energy TEWEN = 350006.08870275 -Hartree energ DENC = -399923.31097981 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.33953006 PAW double counting = 62231.43322010 -60610.94244955 entropy T*S EENTRO = 0.00291679 eigenvalues EBANDS = -2535.89936861 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.58228636 eV energy without entropy = -416.58520315 energy(sigma->0) = -416.58325862 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12574 total energy-change (2. order) :-0.1058566E+00 (-0.1216854E-02) number of electron 674.0000015 magnetization 1.0842395 augmentation part 200.1655286 magnetization 0.8858352 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.206817 electrons x Angstroem Tr[quadrupol] -14404.303511 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001251 eV added-field ion interaction 8.066927 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61743E-01 rms(broyden)= 0.61739E-01 rms(prec ) = 0.64120E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3728 22.9076 4.1353 2.5181 2.5181 2.0682 1.6272 1.6272 1.4069 1.4069 1.4222 0.9108 0.9108 0.7418 0.7418 0.7589 0.7589 0.5861 0.5861 0.5845 0.5462 0.3664 0.3664 0.3776 0.3776 0.1360 0.3257 0.3023 0.2886 0.2641 0.2286 0.2479 0.2429 0.2023 0.1849 0.1904 0.1730 0.1694 0.1667 0.1638 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.71785766 Ewald energy TEWEN = 350006.08870275 -Hartree energ DENC = -399881.06911330 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.13400809 PAW double counting = 62243.13681028 -60622.73642225 entropy T*S EENTRO = 0.00282180 eigenvalues EBANDS = -2581.91344131 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.68814296 eV energy without entropy = -416.69096476 energy(sigma->0) = -416.68908356 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11809 total energy-change (2. order) :-0.7346298E-01 (-0.7451940E-03) number of electron 674.0000015 magnetization 0.7765628 augmentation part 200.1861447 magnetization 0.6187317 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.277127 electrons x Angstroem Tr[quadrupol] -14403.038233 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002247 eV added-field ion interaction 9.982520 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58360E-01 rms(broyden)= 0.58358E-01 rms(prec ) = 0.60546E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3874 23.0179 4.8699 2.5416 2.5416 2.4769 1.6263 1.6263 1.4698 1.4698 1.3642 0.9282 0.9282 0.7418 0.7418 0.8117 0.8117 0.5879 0.5879 0.6083 0.5547 0.3664 0.3664 0.4437 0.3733 0.3733 0.1360 0.3044 0.3044 0.2872 0.2635 0.2286 0.2478 0.2426 0.2023 0.1849 0.1904 0.1730 0.1694 0.1667 0.1637 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.63245582 Ewald energy TEWEN = 350006.08870275 -Hartree energ DENC = -399852.60162529 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.00153429 PAW double counting = 62246.90913852 -60626.58070155 entropy T*S EENTRO = 0.00284541 eigenvalues EBANDS = -2612.16458922 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.76160594 eV energy without entropy = -416.76445136 energy(sigma->0) = -416.76255441 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11651 total energy-change (2. order) :-0.6306857E-01 (-0.6458380E-03) number of electron 674.0000015 magnetization 0.4767284 augmentation part 200.1981187 magnetization 0.3663969 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.327406 electrons x Angstroem Tr[quadrupol] -14401.983409 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003136 eV added-field ion interaction 10.816789 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50786E-01 rms(broyden)= 0.50785E-01 rms(prec ) = 0.52701E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4196 23.2006 6.5260 2.7844 2.4489 2.4489 1.6222 1.6222 1.5105 1.5105 1.3296 0.9605 0.9605 0.7418 0.7418 0.9370 0.7094 0.7094 0.6489 0.5933 0.5933 0.5492 0.3664 0.3664 0.3819 0.3819 0.1360 0.3260 0.3050 0.2910 0.2660 0.2660 0.2286 0.2470 0.2430 0.2023 0.1849 0.1904 0.1730 0.1694 0.1667 0.1637 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.46583559 Ewald energy TEWEN = 350006.08870275 -Hartree energ DENC = -399830.24846084 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.90137052 PAW double counting = 62253.71063974 -60633.46162716 entropy T*S EENTRO = 0.00255289 eigenvalues EBANDS = -2635.23432132 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.82467451 eV energy without entropy = -416.82722740 energy(sigma->0) = -416.82552547 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11671 total energy-change (2. order) :-0.9051819E-01 (-0.5612538E-03) number of electron 674.0000015 magnetization 0.1653033 augmentation part 200.2004496 magnetization 0.1038622 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.361545 electrons x Angstroem Tr[quadrupol] -14401.154287 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003824 eV added-field ion interaction 11.944666 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43362E-01 rms(broyden)= 0.43361E-01 rms(prec ) = 0.46018E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4375 23.5097 7.6837 2.5830 2.5247 2.5247 1.6199 1.6199 1.5489 1.5489 1.1709 1.1709 1.0030 1.0030 0.7418 0.7418 0.7606 0.7606 0.5927 0.5927 0.5980 0.5809 0.4769 0.3664 0.3664 0.3783 0.3681 0.3283 0.1360 0.3011 0.2885 0.2664 0.2286 0.2494 0.2494 0.2425 0.2023 0.1904 0.1849 0.1730 0.1694 0.1667 0.1637 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.59302415 Ewald energy TEWEN = 350006.08870275 -Hartree energ DENC = -399813.07141996 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.78728878 PAW double counting = 62265.79367117 -60645.62808956 entropy T*S EENTRO = 0.00217151 eigenvalues EBANDS = -2653.43117485 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.91519270 eV energy without entropy = -416.91736421 energy(sigma->0) = -416.91591654 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11234 total energy-change (2. order) :-0.6451643E-01 (-0.3449883E-03) number of electron 674.0000015 magnetization -0.0387649 augmentation part 200.1974530 magnetization -0.0402423 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.364818 electrons x Angstroem Tr[quadrupol] -14400.821731 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003894 eV added-field ion interaction 12.052799 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35010E-01 rms(broyden)= 0.35010E-01 rms(prec ) = 0.38108E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4451 23.7791 8.0488 2.6670 2.6670 2.2450 1.6188 1.6188 1.7216 1.7216 1.2992 1.2992 0.7418 0.7418 0.9110 0.9110 0.8704 0.8704 0.6468 0.6468 0.5961 0.5961 0.5446 0.3664 0.3664 0.3805 0.3805 0.3628 0.1360 0.3134 0.3016 0.2899 0.2640 0.2286 0.2491 0.2438 0.2438 0.2023 0.1849 0.1904 0.1730 0.1694 0.1667 0.1637 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.70108747 Ewald energy TEWEN = 350006.08870275 -Hartree energ DENC = -399806.68422730 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.71441423 PAW double counting = 62270.70581901 -60650.56459742 entropy T*S EENTRO = 0.00201318 eigenvalues EBANDS = -2659.89355438 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.97970913 eV energy without entropy = -416.98172232 energy(sigma->0) = -416.98038019 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11116 total energy-change (2. order) :-0.4186299E-01 (-0.2351731E-03) number of electron 674.0000015 magnetization -0.0682205 augmentation part 200.1909424 magnetization -0.0238660 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.340344 electrons x Angstroem Tr[quadrupol] -14400.945188 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003389 eV added-field ion interaction 11.244231 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25719E-01 rms(broyden)= 0.25718E-01 rms(prec ) = 0.27815E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4482 23.7753 8.1855 2.5263 2.3167 2.3167 2.2463 2.2463 1.6185 1.6185 1.3679 1.3679 0.9542 0.9542 0.7418 0.7418 0.9088 0.9088 0.6665 0.6665 0.5942 0.5942 0.5290 0.5290 0.3664 0.3664 0.3857 0.3747 0.3421 0.1360 0.3071 0.3028 0.2882 0.2646 0.2286 0.2477 0.2434 0.2434 0.2023 0.1849 0.1904 0.1730 0.1694 0.1667 0.1637 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.89302511 Ewald energy TEWEN = 350006.08870275 -Hartree energ DENC = -399810.59116845 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.68491976 PAW double counting = 62267.93597473 -60647.76341799 entropy T*S EENTRO = 0.00211229 eigenvalues EBANDS = -2655.22235363 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.02157213 eV energy without entropy = -417.02368441 energy(sigma->0) = -417.02227622 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11554 total energy-change (2. order) :-0.4483664E-01 (-0.2242181E-03) number of electron 674.0000015 magnetization 0.0143600 augmentation part 200.1813282 magnetization 0.0649841 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.315929 electrons x Angstroem Tr[quadrupol] -14401.056373 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002920 eV added-field ion interaction 10.437602 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20558E-01 rms(broyden)= 0.20557E-01 rms(prec ) = 0.22235E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4464 23.7044 7.5321 2.9594 2.2196 2.2196 1.6142 1.6142 1.3833 1.3833 1.3654 0.8903 0.8903 0.8335 0.8335 0.5960 0.5960 0.5756 0.5756 0.4694 0.4694 0.3717 0.3717 0.3651 0.3651 0.3464 0.1537 0.1638 0.1732 0.1694 0.1667 0.1900 0.1900 0.2972 0.2972 0.2857 0.2645 0.2249 0.2494 0.2429 0.2429 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.08686432 Ewald energy TEWEN = 350006.08870275 -Hartree energ DENC = -399815.18782109 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.66291863 PAW double counting = 62266.58742124 -60646.37900163 entropy T*S EENTRO = 0.00220181 eigenvalues EBANDS = -2649.87832811 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.06640877 eV energy without entropy = -417.06861058 energy(sigma->0) = -417.06714270 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11449 total energy-change (2. order) :-0.1952183E-01 (-0.1661388E-03) number of electron 674.0000015 magnetization 0.0895958 augmentation part 200.1689572 magnetization 0.1182870 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.288300 electrons x Angstroem Tr[quadrupol] -14401.343143 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002432 eV added-field ion interaction 10.384984 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13011E-01 rms(broyden)= 0.13008E-01 rms(prec ) = 0.13855E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4504 23.5351 8.3341 2.9812 2.3050 2.3050 1.6154 1.6154 1.4768 1.4768 1.2011 0.9813 0.9813 0.8578 0.8578 0.5894 0.5894 0.6015 0.6015 0.4984 0.4984 0.4295 0.4295 0.3821 0.3623 0.3623 0.1417 0.3178 0.1638 0.1733 0.1666 0.1694 0.1897 0.1897 0.3008 0.2869 0.2244 0.2748 0.2646 0.2429 0.2429 0.2492 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.03473436 Ewald energy TEWEN = 350006.08870275 -Hartree energ DENC = -399823.58432556 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.68483818 PAW double counting = 62260.49637895 -60640.20558814 entropy T*S EENTRO = 0.00240101 eigenvalues EBANDS = -2641.55370547 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.08593059 eV energy without entropy = -417.08833160 energy(sigma->0) = -417.08673093 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11026 total energy-change (2. order) :-0.2518859E-01 (-0.7530146E-04) number of electron 674.0000015 magnetization 0.0872126 augmentation part 200.1660671 magnetization 0.0919600 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.285437 electrons x Angstroem Tr[quadrupol] -14401.803089 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002384 eV added-field ion interaction 20.501527 eV (added to PSCEN) Broyden mixing: rms(total) = 0.94520E-02 rms(broyden)= 0.94515E-02 rms(prec ) = 0.10420E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4642 23.5045 9.3482 2.9156 2.3527 2.3527 1.6179 1.6179 1.5202 1.5202 1.5081 1.0214 1.0214 0.8796 0.8796 0.7256 0.5795 0.5795 0.5729 0.5729 0.4533 0.4533 0.4481 0.3982 0.1413 0.3746 0.3624 0.3406 0.1638 0.1666 0.1695 0.1733 0.1897 0.1897 0.3129 0.2981 0.2872 0.2243 0.2425 0.2425 0.2495 0.2607 0.2654 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.15132622 Ewald energy TEWEN = 350006.08870275 -Hartree energ DENC = -399823.78029692 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.66661207 PAW double counting = 62259.05026685 -60638.73611475 entropy T*S EENTRO = 0.00242976 eigenvalues EBANDS = -2651.50467848 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.11111918 eV energy without entropy = -417.11354894 energy(sigma->0) = -417.11192910 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11233 total energy-change (2. order) :-0.3814312E-01 (-0.7171249E-04) number of electron 674.0000015 magnetization 0.0809322 augmentation part 200.1658631 magnetization 0.0772952 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.272949 electrons x Angstroem Tr[quadrupol] -14401.552808 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002180 eV added-field ion interaction 15.532687 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13804E-01 rms(broyden)= 0.13804E-01 rms(prec ) = 0.19406E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4813 23.5085 10.3782 2.8654 2.4839 2.4839 1.6240 1.6240 1.9673 1.4359 1.4359 1.0494 1.0494 0.8858 0.8858 0.7385 0.5920 0.5920 0.5375 0.5375 0.5937 0.5937 0.4887 0.1372 0.3915 0.3722 0.3722 0.3324 0.3324 0.1638 0.1733 0.1666 0.1695 0.1889 0.1897 0.2996 0.2996 0.2809 0.2232 0.2653 0.2424 0.2424 0.2495 0.2542 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.18269014 Ewald energy TEWEN = 350006.08870275 -Hartree energ DENC = -399823.26584955 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.62487223 PAW double counting = 62256.31161242 -60635.98322633 entropy T*S EENTRO = 0.00245521 eigenvalues EBANDS = -2647.06115249 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.14926230 eV energy without entropy = -417.15171751 energy(sigma->0) = -417.15008070 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11072 total energy-change (2. order) :-0.3780778E-01 (-0.4699229E-04) number of electron 674.0000015 magnetization 0.0817569 augmentation part 200.1680148 magnetization 0.0729375 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.265906 electrons x Angstroem Tr[quadrupol] -14401.451930 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002069 eV added-field ion interaction 13.545144 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12417E-01 rms(broyden)= 0.12417E-01 rms(prec ) = 0.17433E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4876 23.4573 11.0617 2.8716 2.5800 2.5800 2.1291 1.6161 1.6161 1.4660 1.4660 1.1375 1.1375 0.8737 0.8737 0.7660 0.5696 0.5696 0.6118 0.6118 0.6189 0.6189 0.4464 0.4464 0.1369 0.3902 0.3652 0.3652 0.3337 0.3337 0.1638 0.1666 0.1694 0.1733 0.1897 0.1886 0.2987 0.2965 0.2840 0.2234 0.2651 0.2423 0.2423 0.2501 0.2505 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.19525759 Ewald energy TEWEN = 350006.08870275 -Hartree energ DENC = -399822.86488597 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.58368569 PAW double counting = 62253.98128593 -60633.64891489 entropy T*S EENTRO = 0.00251365 eigenvalues EBANDS = -2645.47534815 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.18707008 eV energy without entropy = -417.18958373 energy(sigma->0) = -417.18790796 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10726 total energy-change (2. order) :-0.2339401E-01 (-0.2874476E-04) number of electron 674.0000015 magnetization 0.0173661 augmentation part 200.1691330 magnetization 0.0044978 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.259879 electrons x Angstroem Tr[quadrupol] -14401.588982 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001976 eV added-field ion interaction 15.564297 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76980E-02 rms(broyden)= 0.76977E-02 rms(prec ) = 0.94572E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3373 19.9305 7.6419 2.3902 2.2270 2.2270 1.4272 1.4272 1.4673 1.4673 1.1040 1.1040 0.8646 0.8646 0.7734 0.6367 0.6367 0.6271 0.6271 0.4841 0.4057 0.4057 0.3831 0.3629 0.3363 0.1907 0.1907 0.1911 0.1638 0.1738 0.1666 0.1698 0.3104 0.3011 0.2836 0.2836 0.2652 0.2427 0.2427 0.2453 0.2480 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.21450333 Ewald energy TEWEN = 350006.08870275 -Hartree energ DENC = -399823.60998740 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.56092176 PAW double counting = 62253.13532715 -60632.80579667 entropy T*S EENTRO = 0.00249894 eigenvalues EBANDS = -2646.74726727 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.21046409 eV energy without entropy = -417.21296303 energy(sigma->0) = -417.21129707 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9622 total energy-change (2. order) : 0.5770431E-02 (-0.8469439E-05) number of electron 674.0000015 magnetization -0.0145370 augmentation part 200.1689702 magnetization -0.0102267 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.253790 electrons x Angstroem Tr[quadrupol] -14401.713959 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001884 eV added-field ion interaction 15.199602 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53491E-02 rms(broyden)= 0.53486E-02 rms(prec ) = 0.56748E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3541 19.9343 8.4921 2.3571 2.3571 2.2151 1.4989 1.4989 1.9182 1.4472 1.1427 1.1427 0.8647 0.8647 0.7643 0.6153 0.6153 0.6506 0.6182 0.5185 0.5185 0.4015 0.4015 0.3643 0.3643 0.1505 0.1639 0.1663 0.1677 0.1720 0.1926 0.1920 0.3349 0.3093 0.2994 0.2853 0.2766 0.2652 0.2421 0.2421 0.2462 0.2475 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.84989999 Ewald energy TEWEN = 350006.08870275 -Hartree energ DENC = -399826.08372989 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.56892721 PAW double counting = 62254.30906470 -60633.99325538 entropy T*S EENTRO = 0.00249434 eigenvalues EBANDS = -2643.89743069 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.20469366 eV energy without entropy = -417.20718799 energy(sigma->0) = -417.20552510 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9229 total energy-change (2. order) :-0.1026714E-01 (-0.8823725E-05) number of electron 674.0000015 magnetization -0.0426014 augmentation part 200.1690861 magnetization -0.0336350 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.248424 electrons x Angstroem Tr[quadrupol] -14401.829603 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001805 eV added-field ion interaction 17.101888 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35898E-02 rms(broyden)= 0.35895E-02 rms(prec ) = 0.44248E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3648 19.9329 9.1599 2.5560 2.5560 2.1105 2.1105 1.5260 1.5260 1.4185 1.1405 1.1405 0.8429 0.8429 0.7770 0.7770 0.6358 0.6358 0.6108 0.6108 0.4784 0.4784 0.3953 0.3953 0.3622 0.3569 0.1509 0.1639 0.1663 0.1678 0.1724 0.1942 0.1910 0.3259 0.3070 0.2993 0.2857 0.2750 0.2652 0.2423 0.2423 0.2470 0.2470 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.75226492 Ewald energy TEWEN = 350006.08870275 -Hartree energ DENC = -399826.41015251 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.55907406 PAW double counting = 62254.62436552 -60634.31063180 entropy T*S EENTRO = 0.00250887 eigenvalues EBANDS = -2645.47172592 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.21496079 eV energy without entropy = -417.21746967 energy(sigma->0) = -417.21579708 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8479 total energy-change (2. order) :-0.3091389E-02 (-0.6235439E-05) number of electron 674.0000015 magnetization -0.0279470 augmentation part 200.1695369 magnetization -0.0145074 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.244525 electrons x Angstroem Tr[quadrupol] -14401.919809 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001749 eV added-field ion interaction 18.292601 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37177E-02 rms(broyden)= 0.37176E-02 rms(prec ) = 0.42816E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3701 19.7769 9.8711 2.8759 2.4758 2.2646 1.4838 1.4838 1.9637 1.3604 1.2605 1.0137 1.0137 0.9868 0.9868 0.7796 0.6325 0.6325 0.6308 0.6308 0.4967 0.4967 0.3981 0.3981 0.3786 0.3638 0.1505 0.1639 0.1664 0.1679 0.1722 0.1933 0.1918 0.3362 0.3181 0.2991 0.2976 0.2851 0.2728 0.2653 0.2424 0.2424 0.2472 0.2472 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.94303415 Ewald energy TEWEN = 350006.08870275 -Hartree energ DENC = -399826.87710652 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.55621889 PAW double counting = 62254.80688996 -60634.49388291 entropy T*S EENTRO = 0.00253453 eigenvalues EBANDS = -2646.19507635 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.21805218 eV energy without entropy = -417.22058672 energy(sigma->0) = -417.21889703 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7718 total energy-change (2. order) :-0.9342748E-03 (-0.3059817E-05) number of electron 674.0000015 magnetization -0.0083266 augmentation part 200.1692097 magnetization 0.0015578 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.240951 electrons x Angstroem Tr[quadrupol] -14401.988618 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001699 eV added-field ion interaction 18.744180 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22497E-02 rms(broyden)= 0.22495E-02 rms(prec ) = 0.24864E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3787 19.7870 10.5135 3.2506 2.3238 2.3238 1.4727 1.4727 1.9178 1.4787 1.4787 1.1627 1.1627 0.8765 0.8765 0.7698 0.6303 0.6303 0.6445 0.6445 0.5161 0.5161 0.4937 0.3896 0.3896 0.1463 0.3672 0.3561 0.1638 0.1664 0.1679 0.1725 0.1919 0.1919 0.3328 0.3089 0.2995 0.2893 0.2782 0.2651 0.2626 0.2424 0.2424 0.2470 0.2470 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.39466358 Ewald energy TEWEN = 350006.08870275 -Hartree energ DENC = -399827.82232328 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.55814579 PAW double counting = 62255.03880666 -60634.72504321 entropy T*S EENTRO = 0.00252968 eigenvalues EBANDS = -2645.70510174 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.21898646 eV energy without entropy = -417.22151614 energy(sigma->0) = -417.21982968 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6927 total energy-change (2. order) :-0.3679167E-03 (-0.1547562E-05) number of electron 674.0000015 magnetization -0.0073055 augmentation part 200.1689174 magnetization -0.0019962 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.238780 electrons x Angstroem Tr[quadrupol] -14402.047824 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001668 eV added-field ion interaction 19.287694 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12596E-02 rms(broyden)= 0.12593E-02 rms(prec ) = 0.13742E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1852 11.6845 9.1018 3.1214 2.4446 2.2273 1.3242 1.3242 1.6082 1.1897 1.1897 1.2391 0.9720 0.6287 0.6287 0.7149 0.7149 0.6713 0.5140 0.5140 0.1214 0.4286 0.4050 0.1637 0.1725 0.1665 0.1692 0.1916 0.3712 0.3604 0.3491 0.3280 0.3058 0.2915 0.2763 0.2638 0.2424 0.2424 0.2468 0.2468 0.2523 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.93820883 Ewald energy TEWEN = 350006.08870275 -Hartree energ DENC = -399828.51128854 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.55997406 PAW double counting = 62255.05207126 -60634.73665312 entropy T*S EENTRO = 0.00252338 eigenvalues EBANDS = -2645.56352631 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.21935437 eV energy without entropy = -417.22187775 energy(sigma->0) = -417.22019550 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6470 total energy-change (2. order) :-0.4131402E-03 (-0.6605088E-06) number of electron 674.0000015 magnetization -0.0112371 augmentation part 200.1689133 magnetization -0.0068377 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.237326 electrons x Angstroem Tr[quadrupol] -14402.060789 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001648 eV added-field ion interaction 19.170287 eV (added to PSCEN) Broyden mixing: rms(total) = 0.93165E-03 rms(broyden)= 0.93135E-03 rms(prec ) = 0.10117E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1894 11.7172 9.2468 3.2991 2.4346 2.2526 1.3255 1.3255 1.5780 1.5780 1.2599 1.2599 0.9817 0.6231 0.6231 0.7150 0.7150 0.6696 0.5632 0.5142 0.5142 0.4290 0.1253 0.4010 0.3695 0.3604 0.1913 0.1637 0.1723 0.1665 0.1693 0.3411 0.3214 0.3039 0.2918 0.2741 0.2644 0.2478 0.2478 0.2426 0.2426 0.2449 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.82082181 Ewald energy TEWEN = 350006.08870275 -Hartree energ DENC = -399828.87483935 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.56033724 PAW double counting = 62254.96989028 -60634.65302457 entropy T*S EENTRO = 0.00251891 eigenvalues EBANDS = -2645.08480789 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.21976751 eV energy without entropy = -417.22228642 energy(sigma->0) = -417.22060715 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6392 total energy-change (2. order) :-0.5444871E-03 (-0.6939588E-06) number of electron 674.0000015 magnetization -0.0010701 augmentation part 200.1690557 magnetization 0.0037286 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.236036 electrons x Angstroem Tr[quadrupol] -14402.070032 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001630 eV added-field ion interaction 19.066034 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89600E-03 rms(broyden)= 0.89570E-03 rms(prec ) = 0.94661E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2005 11.4301 9.9677 3.4294 2.4455 2.2579 1.8720 1.8720 1.2962 1.2962 1.2412 1.2412 0.9953 0.6435 0.6435 0.7749 0.7003 0.7003 0.6750 0.5106 0.5106 0.4292 0.1251 0.4033 0.3732 0.3613 0.3613 0.1910 0.1637 0.1664 0.1722 0.1693 0.3374 0.3127 0.2982 0.2918 0.2734 0.2641 0.2476 0.2476 0.2426 0.2426 0.2450 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.71658666 Ewald energy TEWEN = 350006.08870275 -Hartree energ DENC = -399829.12837945 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.55991355 PAW double counting = 62254.87354912 -60634.55574627 entropy T*S EENTRO = 0.00251850 eigenvalues EBANDS = -2644.72809019 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.22031200 eV energy without entropy = -417.22283051 energy(sigma->0) = -417.22115150 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5313 total energy-change (2. order) :-0.3699876E-03 (-0.5635592E-06) number of electron 674.0000015 magnetization -0.0026568 augmentation part 200.1688950 magnetization -0.0005910 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.234958 electrons x Angstroem Tr[quadrupol] -14402.043093 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001615 eV added-field ion interaction 18.277921 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51259E-03 rms(broyden)= 0.51208E-03 rms(prec ) = 0.56957E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2083 11.9170 9.7601 3.6444 2.5343 2.2378 2.1366 1.2957 1.2957 1.6558 1.4135 1.1553 1.1553 0.9154 0.6389 0.6389 0.6996 0.6996 0.6412 0.6412 0.5071 0.5071 0.4263 0.4052 0.1318 0.3700 0.3548 0.3451 0.1911 0.1637 0.1665 0.1688 0.1722 0.3181 0.3105 0.2934 0.2891 0.2726 0.2644 0.2473 0.2459 0.2459 0.2425 0.2425 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.92848805 Ewald energy TEWEN = 350006.08870275 -Hartree energ DENC = -399829.43894586 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.56057130 PAW double counting = 62254.89642881 -60634.57736644 entropy T*S EENTRO = 0.00251800 eigenvalues EBANDS = -2643.63171191 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.22068199 eV energy without entropy = -417.22319999 energy(sigma->0) = -417.22152132 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4217 total energy-change (2. order) :-0.2703994E-03 (-0.2527453E-06) number of electron 674.0000015 magnetization -0.0040631 augmentation part 200.1689524 magnetization -0.0021283 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.234415 electrons x Angstroem Tr[quadrupol] -14401.939561 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001608 eV added-field ion interaction 16.137444 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54832E-03 rms(broyden)= 0.54785E-03 rms(prec ) = 0.66296E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2111 11.9971 9.7345 3.8698 2.5078 2.3281 2.2283 1.2920 1.2920 1.6389 1.6389 1.1582 1.1582 1.0422 0.7685 0.6346 0.6346 0.7009 0.7009 0.6455 0.5174 0.5174 0.4463 0.4267 0.1301 0.3850 0.3638 0.3638 0.1909 0.1638 0.1723 0.1665 0.1686 0.3342 0.3187 0.3090 0.2921 0.2886 0.2724 0.2644 0.2472 0.2457 0.2457 0.2425 0.2425 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.78801923 Ewald energy TEWEN = 350006.08870275 -Hartree energ DENC = -399829.55368942 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.56034441 PAW double counting = 62254.89058207 -60634.57154762 entropy T*S EENTRO = 0.00251946 eigenvalues EBANDS = -2641.37651659 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.22095239 eV energy without entropy = -417.22347185 energy(sigma->0) = -417.22179221 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3805 total energy-change (2. order) :-0.1703382E-03 (-0.1460128E-06) number of electron 674.0000015 magnetization -0.0029644 augmentation part 200.1689254 magnetization -0.0009559 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.233979 electrons x Angstroem Tr[quadrupol] -14401.907403 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001602 eV added-field ion interaction 15.409361 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54455E-03 rms(broyden)= 0.54409E-03 rms(prec ) = 0.67080E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0473 10.7243 3.7261 3.2697 2.4427 2.1848 1.2860 1.2860 1.7313 1.5078 1.1036 1.0037 1.0037 0.8194 0.7825 0.6835 0.5941 0.5941 0.6261 0.5592 0.4845 0.4845 0.0969 0.3845 0.3845 0.1737 0.1636 0.1666 0.1702 0.3726 0.3367 0.3231 0.3121 0.2943 0.2921 0.2774 0.2651 0.2508 0.2425 0.2425 0.2435 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.05994132 Ewald energy TEWEN = 350006.08870275 -Hartree energ DENC = -399829.67526005 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.56039399 PAW double counting = 62254.93950718 -60634.62077085 entropy T*S EENTRO = 0.00251648 eigenvalues EBANDS = -2640.52678686 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.22112273 eV energy without entropy = -417.22363921 energy(sigma->0) = -417.22196155 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4219 total energy-change (2. order) :-0.9910399E-04 (-0.1542319E-06) number of electron 674.0000015 magnetization -0.0043713 augmentation part 200.1688652 magnetization -0.0027664 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.233343 electrons x Angstroem Tr[quadrupol] -14401.914318 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001593 eV added-field ion interaction 15.367439 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39492E-03 rms(broyden)= 0.39428E-03 rms(prec ) = 0.46029E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0602 10.7324 4.0716 3.0967 2.9847 2.0168 1.9201 1.2770 1.2770 1.6759 1.1442 1.0728 1.0728 0.7836 0.7836 0.7521 0.6102 0.6102 0.6413 0.5613 0.0966 0.4882 0.4882 0.4577 0.1737 0.1636 0.1666 0.1701 0.3900 0.3813 0.3350 0.3363 0.3232 0.3077 0.2949 0.2906 0.2773 0.2651 0.2507 0.2423 0.2428 0.2435 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.01802888 Ewald energy TEWEN = 350006.08870275 -Hartree energ DENC = -399829.88410211 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.56080698 PAW double counting = 62254.98017703 -60634.66163427 entropy T*S EENTRO = 0.00251493 eigenvalues EBANDS = -2640.27634934 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.22122183 eV energy without entropy = -417.22373676 energy(sigma->0) = -417.22206014 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3750 total energy-change (2. order) :-0.1034065E-03 (-0.9442309E-07) number of electron 674.0000015 magnetization -0.0042086 augmentation part 200.1688507 magnetization -0.0024963 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.232698 electrons x Angstroem Tr[quadrupol] -14402.059415 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001584 eV added-field ion interaction 18.102119 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45371E-03 rms(broyden)= 0.45315E-03 rms(prec ) = 0.54818E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0716 10.7363 4.6927 3.1131 3.0219 2.0647 2.0159 1.7288 1.3046 1.3046 1.1303 1.0691 1.0691 0.8560 0.8560 0.7396 0.6229 0.6229 0.6114 0.5829 0.5829 0.4848 0.4848 0.0950 0.4015 0.4015 0.3778 0.1739 0.1700 0.1666 0.1636 0.3367 0.3231 0.3094 0.2936 0.2936 0.2844 0.2762 0.2651 0.2507 0.2422 0.2422 0.2437 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.75271730 Ewald energy TEWEN = 350006.08870275 -Hartree energ DENC = -399830.00168052 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.56094525 PAW double counting = 62254.98983628 -60634.67141742 entropy T*S EENTRO = 0.00251649 eigenvalues EBANDS = -2642.89357869 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.22132524 eV energy without entropy = -417.22384173 energy(sigma->0) = -417.22216407 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3188 total energy-change (2. order) :-0.5927368E-04 (-0.4754785E-07) number of electron 674.0000015 magnetization -0.0023010 augmentation part 200.1688543 magnetization -0.0007732 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.232317 electrons x Angstroem Tr[quadrupol] -14402.133046 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001579 eV added-field ion interaction 19.458807 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31673E-03 rms(broyden)= 0.31593E-03 rms(prec ) = 0.34128E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0774 10.7699 4.7761 3.1604 3.1604 2.0706 2.0706 1.4114 1.4114 1.7591 1.1722 1.1722 0.9932 0.8882 0.8882 0.8613 0.7094 0.6175 0.6175 0.6003 0.6003 0.0745 0.4801 0.4801 0.4106 0.4106 0.1747 0.1636 0.1665 0.1689 0.3783 0.3686 0.3307 0.3239 0.3082 0.2928 0.2928 0.2811 0.2653 0.2727 0.2479 0.2415 0.2415 0.2423 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.10941083 Ewald energy TEWEN = 350006.08870275 -Hartree energ DENC = -399830.09575852 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.56103941 PAW double counting = 62254.96843537 -60634.65011184 entropy T*S EENTRO = 0.00251511 eigenvalues EBANDS = -2644.15625093 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.22138451 eV energy without entropy = -417.22389962 energy(sigma->0) = -417.22222288 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3747 total energy-change (2. order) :-0.7480878E-04 (-0.6920868E-07) number of electron 674.0000015 magnetization -0.0004797 augmentation part 200.1688699 magnetization 0.0004908 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.232996 electrons x Angstroem Tr[quadrupol] -14401.606656 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001588 eV added-field ion interaction 9.088043 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91963E-03 rms(broyden)= 0.91931E-03 rms(prec ) = 0.13221E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0917 10.9976 4.9399 3.2888 3.2888 2.1121 2.0400 2.0400 1.3806 1.3806 1.2994 1.2994 1.0014 1.0014 0.8839 0.8839 0.7335 0.0137 0.6563 0.6563 0.5494 0.5494 0.5436 0.5436 0.4729 0.4061 0.4061 0.1742 0.1634 0.1665 0.1688 0.3782 0.2195 0.3340 0.3194 0.3194 0.3114 0.2960 0.2911 0.2764 0.2651 0.2497 0.2421 0.2427 0.2459 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.73863688 Ewald energy TEWEN = 350006.08870275 -Hartree energ DENC = -399830.15944449 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.56118821 PAW double counting = 62254.94690482 -60634.62844870 entropy T*S EENTRO = 0.00251978 eigenvalues EBANDS = -2633.72215190 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.22145932 eV energy without entropy = -417.22397910 energy(sigma->0) = -417.22229925 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2644 total energy-change (2. order) :-0.4006286E-04 (-0.1605686E-07) number of electron 674.0000015 magnetization 0.0009239 augmentation part 200.1688375 magnetization 0.0014115 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.233053 electrons x Angstroem Tr[quadrupol] -14401.394019 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001589 eV added-field ion interaction 4.918181 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64806E-03 rms(broyden)= 0.64768E-03 rms(prec ) = 0.93829E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0721 9.7619 3.9830 3.9830 2.3799 2.3799 2.1514 1.8809 1.4412 1.2632 1.1007 1.1007 0.8439 0.8439 0.0206 0.6506 0.6506 0.7093 0.6782 0.5804 0.5536 0.5129 0.4458 0.1702 0.1635 0.1666 0.3986 0.3881 0.3658 0.2137 0.3301 0.3209 0.3209 0.3038 0.2938 0.2780 0.2742 0.2493 0.2414 0.2435 0.2449 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.56877430 Ewald energy TEWEN = 350006.08870275 -Hartree energ DENC = -399830.14274115 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.56116119 PAW double counting = 62254.92849895 -60634.60989916 entropy T*S EENTRO = 0.00251711 eigenvalues EBANDS = -2629.56914669 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.22149938 eV energy without entropy = -417.22401649 energy(sigma->0) = -417.22233842 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2597 total energy-change (2. order) : 0.2450906E-04 (-0.1079795E-07) number of electron 674.0000015 magnetization 0.0006946 augmentation part 200.1688356 magnetization 0.0008579 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.232976 electrons x Angstroem Tr[quadrupol] -14401.288532 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001588 eV added-field ion interaction 2.831215 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21559E-03 rms(broyden)= 0.21439E-03 rms(prec ) = 0.27839E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0886 9.9778 4.0950 4.0950 3.1964 2.3279 2.1020 1.9351 1.4271 1.2625 1.1432 1.1432 0.8397 0.8397 0.7696 0.6363 0.6363 0.6784 0.6784 0.0223 0.5878 0.4815 0.4815 0.4172 0.3909 0.1635 0.1699 0.1666 0.1902 0.3656 0.3479 0.3298 0.3255 0.3074 0.2963 0.2780 0.2780 0.2719 0.2493 0.2416 0.2437 0.2441 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.48180946 Ewald energy TEWEN = 350006.08870275 -Hartree energ DENC = -399830.13619935 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.56103114 PAW double counting = 62254.88212193 -60634.56340091 entropy T*S EENTRO = 0.00251529 eigenvalues EBANDS = -2627.48868851 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.22147487 eV energy without entropy = -417.22399017 energy(sigma->0) = -417.22231330 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2592 total energy-change (2. order) :-0.6006343E-04 (-0.1327602E-07) number of electron 674.0000015 magnetization 0.0005338 augmentation part 200.1688255 magnetization 0.0006419 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.232629 electrons x Angstroem Tr[quadrupol] -14401.253381 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001583 eV added-field ion interaction 2.132924 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17729E-03 rms(broyden)= 0.17584E-03 rms(prec ) = 0.24075E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0909 10.1588 4.1803 4.1803 3.4812 2.2398 2.0594 2.0594 1.4087 1.2726 1.1793 1.1793 0.8512 0.8512 0.8123 0.6685 0.6685 0.7333 0.6816 0.0184 0.5903 0.4969 0.4969 0.4179 0.1635 0.1698 0.1666 0.3906 0.3721 0.3634 0.1886 0.3288 0.3257 0.3120 0.2963 0.2839 0.2773 0.2733 0.2316 0.2541 0.2429 0.2429 0.2491 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.78352282 Ewald energy TEWEN = 350006.08870275 -Hartree energ DENC = -399830.13410901 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.56095232 PAW double counting = 62254.86713289 -60634.54840525 entropy T*S EENTRO = 0.00251596 eigenvalues EBANDS = -2626.79248073 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.22153494 eV energy without entropy = -417.22405089 energy(sigma->0) = -417.22237359 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 73) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) :-0.2823392E-04 (-0.9703080E-08) number of electron 674.0000015 magnetization 0.0004957 augmentation part 200.1688281 magnetization 0.0005924 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.232441 electrons x Angstroem Tr[quadrupol] -14401.253431 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001581 eV added-field ion interaction 2.131195 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23803E-03 rms(broyden)= 0.23698E-03 rms(prec ) = 0.34501E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1088 10.1690 5.4369 3.7693 3.7693 2.1653 2.1653 2.0052 1.4042 1.4042 1.2202 1.2202 0.9484 0.8269 0.8269 0.0179 0.7363 0.6684 0.6684 0.6822 0.5905 0.5598 0.4692 0.4692 0.4177 0.1634 0.1666 0.1706 0.1804 0.1890 0.3873 0.3704 0.3550 0.3313 0.3313 0.3079 0.2960 0.2861 0.2785 0.2740 0.2501 0.2455 0.2427 0.2427 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.78179682 Ewald energy TEWEN = 350006.08870275 -Hartree energ DENC = -399830.13105547 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.56091391 PAW double counting = 62254.85798614 -60634.53929623 entropy T*S EENTRO = 0.00251422 eigenvalues EBANDS = -2626.79375864 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.22156317 eV energy without entropy = -417.22407739 energy(sigma->0) = -417.22240124 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 74) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2600 total energy-change (2. order) :-0.2874928E-04 (-0.2068354E-07) number of electron 674.0000015 magnetization 0.0002699 augmentation part 200.1688247 magnetization 0.0003207 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.232184 electrons x Angstroem Tr[quadrupol] -14401.289375 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001577 eV added-field ion interaction 2.821596 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30573E-03 rms(broyden)= 0.30491E-03 rms(prec ) = 0.44762E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1355 10.2019 6.3388 3.7725 3.7725 2.2686 2.0336 2.0336 1.9763 1.3720 1.2162 1.2162 1.0738 0.8364 0.8364 0.6734 0.6734 0.7347 0.7347 0.6923 0.0179 0.5907 0.5310 0.4968 0.4248 0.4121 0.1636 0.1666 0.1707 0.1707 0.1889 0.3851 0.3719 0.3433 0.3328 0.3172 0.2499 0.2426 0.2426 0.2454 0.3072 0.2965 0.2731 0.2785 0.2854 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.47220122 Ewald energy TEWEN = 350006.08870275 -Hartree energ DENC = -399830.14336450 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.56090274 PAW double counting = 62254.84298300 -60634.52429138 entropy T*S EENTRO = 0.00251521 eigenvalues EBANDS = -2627.47187429 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.22159192 eV energy without entropy = -417.22410713 energy(sigma->0) = -417.22243032 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 75) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2657 total energy-change (2. order) :-0.2489025E-04 (-0.2345865E-07) number of electron 674.0000015 magnetization 0.0001256 augmentation part 200.1688328 magnetization 0.0001723 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.231970 electrons x Angstroem Tr[quadrupol] -14401.360834 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001574 eV added-field ion interaction 4.203221 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16955E-03 rms(broyden)= 0.16807E-03 rms(prec ) = 0.24846E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1030 8.7654 5.9303 3.7198 2.4298 2.4298 2.2285 1.7527 1.5545 1.3564 1.1654 1.0290 0.9366 0.8253 0.8253 0.0142 0.7248 0.6897 0.6403 0.5670 0.5670 0.5501 0.4356 0.4172 0.1652 0.1681 0.1728 0.1859 0.3866 0.3508 0.2422 0.2456 0.2478 0.2517 0.3421 0.3299 0.3157 0.3054 0.2971 0.2763 0.2839 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.85382914 Ewald energy TEWEN = 350006.08870275 -Hartree energ DENC = -399830.16373706 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.56091656 PAW double counting = 62254.84017080 -60634.52154030 entropy T*S EENTRO = 0.00251511 eigenvalues EBANDS = -2628.83310714 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.22161681 eV energy without entropy = -417.22413192 energy(sigma->0) = -417.22245518 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 76) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2688 total energy-change (2. order) :-0.1340760E-04 (-0.2111002E-07) number of electron 674.0000015 magnetization 0.0000043 augmentation part 200.1688353 magnetization 0.0000617 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.231859 electrons x Angstroem Tr[quadrupol] -14401.396006 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001573 eV added-field ion interaction 4.892992 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76789E-04 rms(broyden)= 0.73469E-04 rms(prec ) = 0.10548E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1163 8.7860 6.4699 3.7949 2.4868 2.4868 2.2283 1.8139 1.4806 1.4806 1.2900 1.0314 0.9135 0.9135 0.0143 0.8325 0.7332 0.7332 0.6920 0.6239 0.5597 0.5597 0.4900 0.4267 0.1652 0.1679 0.1727 0.1873 0.3988 0.3716 0.3489 0.2422 0.2458 0.2479 0.2514 0.3300 0.3196 0.3147 0.3052 0.2967 0.2763 0.2835 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.54360210 Ewald energy TEWEN = 350006.08870275 -Hartree energ DENC = -399830.15972567 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.56090704 PAW double counting = 62254.84733020 -60634.52875856 entropy T*S EENTRO = 0.00251569 eigenvalues EBANDS = -2629.52683709 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.22163022 eV energy without entropy = -417.22414591 energy(sigma->0) = -417.22246878 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 77) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2433 total energy-change (2. order) :-0.5636051E-05 (-0.1269574E-07) number of electron 674.0000015 magnetization 0.0000043 augmentation part 200.1688353 magnetization 0.0000617 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.231798 electrons x Angstroem Tr[quadrupol] -14401.466130 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001572 eV added-field ion interaction 6.274918 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.92552868 Ewald energy TEWEN = 350006.08870275 -Hartree energ DENC = -399830.15665231 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.56088814 PAW double counting = 62254.84808260 -60634.52951321 entropy T*S EENTRO = 0.00251524 eigenvalues EBANDS = -2630.91182107 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.22163585 eV energy without entropy = -417.22415109 energy(sigma->0) = -417.22247427 -------------------------------------------------------------------------------------------------------- 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 -74.0141 2 -74.0127 3 -74.0149 4 -74.0109 5 -74.0092 6 -73.9934 7 -74.0114 8 -74.0090 9 -73.9946 10 -74.0097 11 -74.0117 12 -74.0106 13 -73.9941 14 -74.0087 15 -74.0090 16 -73.9937 17 -74.5177 18 -74.5102 19 -74.5178 20 -74.5013 21 -74.5159 22 -74.5022 23 -74.5116 24 -74.4815 25 -74.5168 26 -74.5193 27 -74.5034 28 -74.4885 29 -74.5317 30 -74.5265 31 -74.4844 32 -74.5274 33 -74.4827 34 -74.4745 35 -74.4958 36 -74.4865 37 -74.4841 38 -74.4895 39 -74.4901 40 -74.4840 41 -74.4844 42 -74.4933 43 -74.4906 44 -74.4896 45 -74.4880 46 -74.4936 47 -74.4900 48 -74.4818 49 -74.0276 50 -73.9597 51 -74.2971 52 -73.9673 53 -73.9621 54 -73.9817 55 -73.9564 56 -73.9970 57 -73.9608 58 -73.9618 59 -73.9775 60 -73.9913 61 -73.9908 62 -73.9753 63 -73.9979 64 -73.9903 65 -41.5276 66 -41.3197 67 -40.0657 68 -40.8057 69 -78.1930 70 -77.3398 71 -75.7753 72 -75.9673 73 -94.1575 E-fermi : -0.3216 XC(G=0): -5.1554 alpha+bet : -5.3745 Fermi energy: -0.3215500854 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.1937 1.00000 2 -22.5342 1.00000 3 -21.6766 1.00000 4 -20.4353 1.00000 5 -10.4249 1.00000 6 -10.1883 1.00000 7 -9.9478 1.00000 8 -9.6928 1.00000 9 -8.5962 1.00000 10 -8.1186 1.00000 11 -8.1134 1.00000 12 -8.1118 1.00000 13 -8.1080 1.00000 14 -8.1017 1.00000 15 -8.1005 1.00000 16 -7.7922 1.00000 17 -7.4670 1.00000 18 -7.4159 1.00000 19 -7.2077 1.00000 20 -7.1778 1.00000 21 -7.1737 1.00000 22 -7.1214 1.00000 23 -7.0346 1.00000 24 -7.0321 1.00000 25 -7.0313 1.00000 26 -7.0261 1.00000 27 -7.0240 1.00000 28 -7.0223 1.00000 29 -7.0209 1.00000 30 -7.0189 1.00000 31 -6.8613 1.00000 32 -6.5728 1.00000 33 -6.5693 1.00000 34 -6.5629 1.00000 35 -6.2847 1.00000 36 -6.2777 1.00000 37 -6.2770 1.00000 38 -6.2693 1.00000 39 -6.2675 1.00000 40 -6.2654 1.00000 41 -6.2637 1.00000 42 -6.2604 1.00000 43 -6.2590 1.00000 44 -6.2583 1.00000 45 -6.2581 1.00000 46 -6.2560 1.00000 47 -6.2551 1.00000 48 -6.2531 1.00000 49 -6.2498 1.00000 50 -6.1869 1.00000 51 -6.1710 1.00000 52 -6.1686 1.00000 53 -6.1489 1.00000 54 -6.1231 1.00000 55 -6.1124 1.00000 56 -6.1077 1.00000 57 -6.1038 1.00000 58 -6.1010 1.00000 59 -6.0872 1.00000 60 -6.0279 1.00000 61 -5.9297 1.00000 62 -5.9104 1.00000 63 -5.9062 1.00000 64 -5.9053 1.00000 65 -5.9003 1.00000 66 -5.8914 1.00000 67 -5.8178 1.00000 68 -5.7871 1.00000 69 -5.7842 1.00000 70 -5.7800 1.00000 71 -5.7782 1.00000 72 -5.7768 1.00000 73 -5.7285 1.00000 74 -5.4420 1.00000 75 -5.4338 1.00000 76 -5.4319 1.00000 77 -5.4306 1.00000 78 -5.4291 1.00000 79 -5.4266 1.00000 80 -5.3725 1.00000 81 -5.3500 1.00000 82 -5.3451 1.00000 83 -5.2878 1.00000 84 -5.2805 1.00000 85 -5.2770 1.00000 86 -5.2768 1.00000 87 -5.2760 1.00000 88 -5.2564 1.00000 89 -5.2411 1.00000 90 -5.2402 1.00000 91 -5.2358 1.00000 92 -5.2329 1.00000 93 -5.2286 1.00000 94 -5.2257 1.00000 95 -4.9615 1.00000 96 -4.8468 1.00000 97 -4.8346 1.00000 98 -4.8319 1.00000 99 -4.8283 1.00000 100 -4.8225 1.00000 101 -4.7966 1.00000 102 -4.7771 1.00000 103 -4.7755 1.00000 104 -4.7696 1.00000 105 -4.7674 1.00000 106 -4.7652 1.00000 107 -4.7641 1.00000 108 -4.7629 1.00000 109 -4.7585 1.00000 110 -4.7583 1.00000 111 -4.7546 1.00000 112 -4.7509 1.00000 113 -4.7109 1.00000 114 -4.6277 1.00000 115 -4.6218 1.00000 116 -4.6180 1.00000 117 -4.6152 1.00000 118 -4.6134 1.00000 119 -4.5493 1.00000 120 -4.3536 1.00000 121 -4.3440 1.00000 122 -4.3385 1.00000 123 -4.3340 1.00000 124 -4.3287 1.00000 125 -4.3269 1.00000 126 -4.3232 1.00000 127 -4.3202 1.00000 128 -4.3130 1.00000 129 -4.2583 1.00000 130 -4.2346 1.00000 131 -4.2286 1.00000 132 -4.2150 1.00000 133 -4.1851 1.00000 134 -4.1794 1.00000 135 -4.1686 1.00000 136 -4.1667 1.00000 137 -4.1633 1.00000 138 -4.1620 1.00000 139 -4.1334 1.00000 140 -4.0280 1.00000 141 -4.0200 1.00000 142 -4.0156 1.00000 143 -4.0122 1.00000 144 -4.0097 1.00000 145 -4.0048 1.00000 146 -4.0015 1.00000 147 -3.9974 1.00000 148 -3.9791 1.00000 149 -3.8923 1.00000 150 -3.8902 1.00000 151 -3.7974 1.00000 152 -3.7937 1.00000 153 -3.7889 1.00000 154 -3.7872 1.00000 155 -3.7828 1.00000 156 -3.7659 1.00000 157 -3.7107 1.00000 158 -3.7035 1.00000 159 -3.6999 1.00000 160 -3.5571 1.00000 161 -3.5424 1.00000 162 -3.5419 1.00000 163 -3.5391 1.00000 164 -3.5365 1.00000 165 -3.5276 1.00000 166 -3.4663 1.00000 167 -3.4545 1.00000 168 -3.4490 1.00000 169 -3.4463 1.00000 170 -3.4355 1.00000 171 -3.4302 1.00000 172 -3.4264 1.00000 173 -3.4238 1.00000 174 -3.3805 1.00000 175 -3.3761 1.00000 176 -3.3647 1.00000 177 -3.3555 1.00000 178 -3.3505 1.00000 179 -3.3485 1.00000 180 -3.3474 1.00000 181 -3.3449 1.00000 182 -3.3427 1.00000 183 -3.3412 1.00000 184 -3.3390 1.00000 185 -3.3378 1.00000 186 -3.3350 1.00000 187 -3.3306 1.00000 188 -3.3299 1.00000 189 -3.3242 1.00000 190 -3.3231 1.00000 191 -3.3200 1.00000 192 -3.3185 1.00000 193 -3.3045 1.00000 194 -3.2136 1.00000 195 -3.2060 1.00000 196 -3.2015 1.00000 197 -3.1973 1.00000 198 -3.1919 1.00000 199 -3.1915 1.00000 200 -3.1736 1.00000 201 -3.1455 1.00000 202 -3.1442 1.00000 203 -3.1339 1.00000 204 -3.1274 1.00000 205 -3.1230 1.00000 206 -3.0953 1.00000 207 -3.0898 1.00000 208 -3.0484 1.00000 209 -3.0453 1.00000 210 -3.0418 1.00000 211 -3.0226 1.00000 212 -3.0201 1.00000 213 -3.0162 1.00000 214 -2.9995 1.00000 215 -2.9764 1.00000 216 -2.9257 1.00000 217 -2.6760 1.00000 218 -2.6442 1.00000 219 -2.6395 1.00000 220 -2.6385 1.00000 221 -2.6373 1.00000 222 -2.6346 1.00000 223 -2.6293 1.00000 224 -2.5641 1.00000 225 -2.5622 1.00000 226 -2.5598 1.00000 227 -2.5562 1.00000 228 -2.5558 1.00000 229 -2.5520 1.00000 230 -2.5354 1.00000 231 -2.5317 1.00000 232 -2.5268 1.00000 233 -2.4538 1.00000 234 -2.4445 1.00000 235 -2.4191 1.00000 236 -2.3777 1.00000 237 -2.3735 1.00000 238 -2.3673 1.00000 239 -2.3658 1.00000 240 -2.3633 1.00000 241 -2.3541 1.00000 242 -2.2834 1.00000 243 -2.2663 1.00000 244 -2.2619 1.00000 245 -2.2574 1.00000 246 -2.2551 1.00000 247 -2.1611 1.00000 248 -2.0014 1.00000 249 -1.9933 1.00000 250 -1.9903 1.00000 251 -1.9721 1.00000 252 -1.9713 1.00000 253 -1.9696 1.00000 254 -1.9215 1.00000 255 -1.9073 1.00000 256 -1.9015 1.00000 257 -1.8908 1.00000 258 -1.8788 1.00000 259 -1.8746 1.00000 260 -1.8730 1.00000 261 -1.8717 1.00000 262 -1.8420 1.00000 263 -1.8410 1.00000 264 -1.8384 1.00000 265 -1.8362 1.00000 266 -1.8350 1.00000 267 -1.8297 1.00000 268 -1.6967 1.00000 269 -1.6936 1.00000 270 -1.6853 1.00000 271 -1.6848 1.00000 272 -1.6711 1.00000 273 -1.6543 1.00000 274 -1.6523 1.00000 275 -1.6093 1.00000 276 -1.5978 1.00000 277 -1.5931 1.00000 278 -1.5895 1.00000 279 -1.5699 1.00000 280 -1.5502 1.00000 281 -1.5486 1.00000 282 -1.5400 1.00000 283 -1.5364 1.00000 284 -1.5344 1.00000 285 -1.5322 1.00000 286 -1.5271 1.00000 287 -1.4233 1.00000 288 -1.4033 1.00000 289 -1.4030 1.00000 290 -1.3899 1.00000 291 -1.3873 1.00000 292 -1.3837 1.00000 293 -1.3814 1.00000 294 -1.3528 1.00000 295 -1.2863 1.00000 296 -1.2819 1.00000 297 -1.2698 1.00000 298 -1.0947 1.00000 299 -1.0896 1.00000 300 -1.0631 1.00000 301 -0.8931 1.00000 302 -0.8841 1.00000 303 -0.8630 1.00000 304 -0.8568 1.00000 305 -0.8541 1.00000 306 -0.8506 1.00000 307 -0.8088 1.00000 308 -0.8066 1.00000 309 -0.7736 1.00000 310 -0.6689 1.00000 311 -0.6621 1.00000 312 -0.6586 1.00000 313 -0.6532 1.00000 314 -0.6504 1.00000 315 -0.5858 1.00000 316 -0.5577 1.00000 317 -0.5484 1.00000 318 -0.4850 1.00002 319 -0.4604 1.00031 320 -0.4583 1.00038 321 -0.4508 1.00079 322 -0.3538 0.93934 323 -0.3438 0.83792 324 -0.2990 0.15847 325 -0.2961 0.12550 326 -0.2821 0.01304 327 -0.2807 0.00578 328 -0.2792 -0.00110 329 -0.2768 -0.01037 330 -0.2765 -0.01151 331 -0.2732 -0.02137 332 -0.2707 -0.02677 333 -0.2700 -0.02813 334 -0.2687 -0.03002 335 -0.2505 -0.03094 336 -0.2335 -0.01596 337 -0.2306 -0.01371 338 -0.2280 -0.01186 339 -0.0806 -0.00000 340 -0.0770 -0.00000 341 -0.0642 -0.00000 342 -0.0562 -0.00000 343 -0.0542 -0.00000 344 -0.0512 -0.00000 345 -0.0475 -0.00000 346 -0.0473 -0.00000 347 -0.0290 -0.00000 348 -0.0275 -0.00000 349 -0.0234 -0.00000 350 -0.0195 -0.00000 351 -0.0171 -0.00000 352 -0.0145 -0.00000 353 0.1184 -0.00000 354 0.2400 -0.00000 355 0.2423 -0.00000 356 0.2464 -0.00000 357 0.2679 -0.00000 358 0.2697 -0.00000 359 0.2804 -0.00000 360 0.3820 -0.00000 361 0.6157 -0.00000 362 0.6200 -0.00000 363 0.6730 -0.00000 364 1.7300 0.00000 365 1.7311 0.00000 366 1.7329 0.00000 367 1.7352 0.00000 368 1.7364 0.00000 369 1.7371 0.00000 370 1.9504 0.00000 371 2.0171 0.00000 372 2.0461 0.00000 373 2.0547 0.00000 374 2.0682 0.00000 375 2.0716 0.00000 376 2.0806 0.00000 377 2.0855 0.00000 378 2.2059 0.00000 379 2.2496 0.00000 380 2.2532 0.00000 381 2.2625 0.00000 382 2.2693 0.00000 383 2.2751 0.00000 384 2.3035 0.00000 385 2.4008 0.00000 386 2.4031 0.00000 387 2.4373 0.00000 388 2.4874 0.00000 389 2.7489 0.00000 390 2.7554 0.00000 391 2.7610 0.00000 392 3.3557 0.00000 393 3.3804 0.00000 394 3.3850 0.00000 395 3.3924 0.00000 396 3.4077 0.00000 397 3.4935 0.00000 398 4.0921 0.00000 399 4.1845 0.00000 400 4.2631 0.00000 401 4.3641 0.00000 402 4.3894 0.00000 403 4.4568 0.00000 404 4.6616 0.00000 405 5.1362 0.00000 406 5.2011 0.00000 407 5.2070 0.00000 408 5.2266 0.00000 409 5.2569 0.00000 410 5.2658 0.00000 411 5.2862 0.00000 412 5.3528 0.00000 413 5.4656 0.00000 414 5.6216 0.00000 415 5.6428 0.00000 416 5.7062 0.00000 417 5.7408 0.00000 418 5.7718 0.00000 419 5.7931 0.00000 420 5.9128 0.00000 421 5.9523 0.00000 422 6.0445 0.00000 423 6.0892 0.00000 424 6.2090 0.00000 425 6.2495 0.00000 426 6.2993 0.00000 427 6.3208 0.00000 428 6.3721 0.00000 429 6.4003 0.00000 430 6.5611 0.00000 431 6.6986 0.00000 432 6.7838 0.00000 433 6.8027 0.00000 434 6.8483 0.00000 435 6.8842 0.00000 436 6.9308 0.00000 437 7.0264 0.00000 438 7.0479 0.00000 439 7.0543 0.00000 440 7.0614 0.00000 441 7.0729 0.00000 442 7.1826 0.00000 443 7.2466 0.00000 444 7.2867 0.00000 445 7.3675 0.00000 446 7.3877 0.00000 447 7.4369 0.00000 448 7.4960 0.00000 k-point 2 : 0.3333 -0.0000 0.0000 band No. band energies occupation 1 -23.1935 1.00000 2 -22.5340 1.00000 3 -21.6764 1.00000 4 -20.4352 1.00000 5 -10.4246 1.00000 6 -10.1881 1.00000 7 -9.7079 1.00000 8 -9.6892 1.00000 9 -9.0248 1.00000 10 -8.4170 1.00000 11 -8.4140 1.00000 12 -8.3568 1.00000 13 -7.8113 1.00000 14 -7.6997 1.00000 15 -7.5258 1.00000 16 -7.5233 1.00000 17 -7.3946 1.00000 18 -7.2316 1.00000 19 -7.2182 1.00000 20 -7.1886 1.00000 21 -7.1865 1.00000 22 -7.1831 1.00000 23 -7.0306 1.00000 24 -7.0068 1.00000 25 -6.9574 1.00000 26 -6.9324 1.00000 27 -6.8479 1.00000 28 -6.8441 1.00000 29 -6.8066 1.00000 30 -6.7832 1.00000 31 -6.7758 1.00000 32 -6.6848 1.00000 33 -6.6738 1.00000 34 -6.6400 1.00000 35 -6.5664 1.00000 36 -6.5617 1.00000 37 -6.5480 1.00000 38 -6.4583 1.00000 39 -6.4460 1.00000 40 -6.4425 1.00000 41 -6.4236 1.00000 42 -6.4186 1.00000 43 -6.3213 1.00000 44 -6.3151 1.00000 45 -6.2982 1.00000 46 -6.2656 1.00000 47 -6.2055 1.00000 48 -6.2036 1.00000 49 -6.1628 1.00000 50 -6.1385 1.00000 51 -6.1303 1.00000 52 -6.1098 1.00000 53 -6.1019 1.00000 54 -6.0945 1.00000 55 -6.0921 1.00000 56 -6.0685 1.00000 57 -6.0601 1.00000 58 -6.0485 1.00000 59 -6.0455 1.00000 60 -6.0374 1.00000 61 -6.0331 1.00000 62 -6.0299 1.00000 63 -6.0279 1.00000 64 -6.0022 1.00000 65 -5.9553 1.00000 66 -5.9513 1.00000 67 -5.8864 1.00000 68 -5.8735 1.00000 69 -5.8393 1.00000 70 -5.8126 1.00000 71 -5.7783 1.00000 72 -5.7493 1.00000 73 -5.7051 1.00000 74 -5.6981 1.00000 75 -5.6968 1.00000 76 -5.6513 1.00000 77 -5.6158 1.00000 78 -5.6085 1.00000 79 -5.5000 1.00000 80 -5.4968 1.00000 81 -5.3916 1.00000 82 -5.3848 1.00000 83 -5.3354 1.00000 84 -5.3284 1.00000 85 -5.3010 1.00000 86 -5.2790 1.00000 87 -5.2658 1.00000 88 -5.1754 1.00000 89 -5.1700 1.00000 90 -5.1572 1.00000 91 -5.1524 1.00000 92 -5.1173 1.00000 93 -5.0963 1.00000 94 -5.0922 1.00000 95 -5.0826 1.00000 96 -5.0455 1.00000 97 -4.9942 1.00000 98 -4.9820 1.00000 99 -4.9500 1.00000 100 -4.9208 1.00000 101 -4.8923 1.00000 102 -4.8773 1.00000 103 -4.8638 1.00000 104 -4.8394 1.00000 105 -4.8320 1.00000 106 -4.8175 1.00000 107 -4.8071 1.00000 108 -4.7716 1.00000 109 -4.7141 1.00000 110 -4.7044 1.00000 111 -4.6835 1.00000 112 -4.6629 1.00000 113 -4.6488 1.00000 114 -4.6350 1.00000 115 -4.5941 1.00000 116 -4.5817 1.00000 117 -4.5496 1.00000 118 -4.4578 1.00000 119 -4.4532 1.00000 120 -4.4312 1.00000 121 -4.4158 1.00000 122 -4.4062 1.00000 123 -4.3383 1.00000 124 -4.3333 1.00000 125 -4.3005 1.00000 126 -4.2496 1.00000 127 -4.2482 1.00000 128 -4.2434 1.00000 129 -4.2386 1.00000 130 -4.2194 1.00000 131 -4.1994 1.00000 132 -4.1466 1.00000 133 -4.1413 1.00000 134 -4.1400 1.00000 135 -4.1302 1.00000 136 -4.1201 1.00000 137 -4.0863 1.00000 138 -4.0843 1.00000 139 -4.0713 1.00000 140 -4.0485 1.00000 141 -4.0439 1.00000 142 -4.0142 1.00000 143 -4.0116 1.00000 144 -3.9817 1.00000 145 -3.9579 1.00000 146 -3.9354 1.00000 147 -3.8613 1.00000 148 -3.8478 1.00000 149 -3.8389 1.00000 150 -3.8335 1.00000 151 -3.8240 1.00000 152 -3.8214 1.00000 153 -3.8008 1.00000 154 -3.7605 1.00000 155 -3.7521 1.00000 156 -3.7279 1.00000 157 -3.7100 1.00000 158 -3.7043 1.00000 159 -3.6885 1.00000 160 -3.6814 1.00000 161 -3.6452 1.00000 162 -3.6409 1.00000 163 -3.6368 1.00000 164 -3.6237 1.00000 165 -3.6199 1.00000 166 -3.6081 1.00000 167 -3.5850 1.00000 168 -3.5778 1.00000 169 -3.5739 1.00000 170 -3.5270 1.00000 171 -3.5200 1.00000 172 -3.5033 1.00000 173 -3.4892 1.00000 174 -3.4842 1.00000 175 -3.4760 1.00000 176 -3.4541 1.00000 177 -3.4485 1.00000 178 -3.4378 1.00000 179 -3.4336 1.00000 180 -3.4284 1.00000 181 -3.3752 1.00000 182 -3.3635 1.00000 183 -3.3402 1.00000 184 -3.3296 1.00000 185 -3.3194 1.00000 186 -3.3091 1.00000 187 -3.3024 1.00000 188 -3.2959 1.00000 189 -3.2858 1.00000 190 -3.2831 1.00000 191 -3.2733 1.00000 192 -3.2641 1.00000 193 -3.2484 1.00000 194 -3.2458 1.00000 195 -3.2315 1.00000 196 -3.2199 1.00000 197 -3.1900 1.00000 198 -3.1719 1.00000 199 -3.1595 1.00000 200 -3.0889 1.00000 201 -3.0698 1.00000 202 -3.0512 1.00000 203 -2.9932 1.00000 204 -2.9845 1.00000 205 -2.9746 1.00000 206 -2.9690 1.00000 207 -2.9590 1.00000 208 -2.9443 1.00000 209 -2.8732 1.00000 210 -2.8556 1.00000 211 -2.8516 1.00000 212 -2.8448 1.00000 213 -2.8377 1.00000 214 -2.7017 1.00000 215 -2.6927 1.00000 216 -2.6873 1.00000 217 -2.6824 1.00000 218 -2.6712 1.00000 219 -2.6615 1.00000 220 -2.6401 1.00000 221 -2.5295 1.00000 222 -2.5209 1.00000 223 -2.5161 1.00000 224 -2.5116 1.00000 225 -2.5052 1.00000 226 -2.5008 1.00000 227 -2.4968 1.00000 228 -2.4926 1.00000 229 -2.4905 1.00000 230 -2.4837 1.00000 231 -2.4759 1.00000 232 -2.4540 1.00000 233 -2.4230 1.00000 234 -2.4161 1.00000 235 -2.4042 1.00000 236 -2.3970 1.00000 237 -2.3169 1.00000 238 -2.3103 1.00000 239 -2.3008 1.00000 240 -2.2921 1.00000 241 -2.2575 1.00000 242 -2.2334 1.00000 243 -2.2284 1.00000 244 -2.1709 1.00000 245 -2.1232 1.00000 246 -2.1031 1.00000 247 -2.0997 1.00000 248 -2.0610 1.00000 249 -2.0471 1.00000 250 -2.0283 1.00000 251 -2.0226 1.00000 252 -1.9326 1.00000 253 -1.9242 1.00000 254 -1.9161 1.00000 255 -1.9045 1.00000 256 -1.8481 1.00000 257 -1.8411 1.00000 258 -1.7751 1.00000 259 -1.7256 1.00000 260 -1.7210 1.00000 261 -1.7138 1.00000 262 -1.7047 1.00000 263 -1.6934 1.00000 264 -1.6847 1.00000 265 -1.6691 1.00000 266 -1.6480 1.00000 267 -1.5805 1.00000 268 -1.5491 1.00000 269 -1.5341 1.00000 270 -1.5294 1.00000 271 -1.5269 1.00000 272 -1.5122 1.00000 273 -1.4989 1.00000 274 -1.4652 1.00000 275 -1.4554 1.00000 276 -1.4400 1.00000 277 -1.4323 1.00000 278 -1.4272 1.00000 279 -1.4227 1.00000 280 -1.4159 1.00000 281 -1.3973 1.00000 282 -1.3878 1.00000 283 -1.3727 1.00000 284 -1.3601 1.00000 285 -1.3353 1.00000 286 -1.3195 1.00000 287 -1.3084 1.00000 288 -1.2685 1.00000 289 -1.2535 1.00000 290 -1.2393 1.00000 291 -1.2347 1.00000 292 -1.1812 1.00000 293 -1.1746 1.00000 294 -1.1690 1.00000 295 -1.1669 1.00000 296 -1.1414 1.00000 297 -1.1090 1.00000 298 -1.0109 1.00000 299 -0.9963 1.00000 300 -0.9737 1.00000 301 -0.9611 1.00000 302 -0.9489 1.00000 303 -0.9423 1.00000 304 -0.9237 1.00000 305 -0.8974 1.00000 306 -0.8765 1.00000 307 -0.8380 1.00000 308 -0.8340 1.00000 309 -0.8122 1.00000 310 -0.7699 1.00000 311 -0.7600 1.00000 312 -0.7581 1.00000 313 -0.7353 1.00000 314 -0.7082 1.00000 315 -0.6894 1.00000 316 -0.6868 1.00000 317 -0.6436 1.00000 318 -0.6378 1.00000 319 -0.6298 1.00000 320 -0.6242 1.00000 321 -0.5781 1.00000 322 -0.5735 1.00000 323 -0.5408 1.00000 324 -0.5299 1.00000 325 -0.5115 1.00000 326 -0.5065 1.00000 327 -0.5032 1.00000 328 -0.4984 1.00000 329 -0.4897 1.00001 330 -0.4618 1.00027 331 -0.4576 1.00041 332 -0.4513 1.00075 333 -0.4489 1.00093 334 -0.4302 1.00441 335 -0.4270 1.00555 336 -0.3782 1.03401 337 -0.3419 0.81531 338 -0.3186 0.45090 339 -0.3096 0.30340 340 -0.2972 0.13692 341 -0.2575 -0.03500 342 -0.2529 -0.03271 343 -0.2470 -0.02804 344 -0.2456 -0.02682 345 -0.2360 -0.01804 346 -0.2324 -0.01510 347 -0.2156 -0.00534 348 -0.2147 -0.00499 349 -0.0893 -0.00000 350 -0.0646 -0.00000 351 -0.0552 -0.00000 352 -0.0164 -0.00000 353 -0.0073 -0.00000 354 0.0079 -0.00000 355 0.0142 -0.00000 356 0.0220 -0.00000 357 0.2190 -0.00000 358 0.3270 -0.00000 359 0.3442 -0.00000 360 0.3472 -0.00000 361 0.4570 -0.00000 362 0.5044 -0.00000 363 0.5160 -0.00000 364 0.5249 -0.00000 365 0.6275 -0.00000 366 1.1662 0.00000 367 1.2741 0.00000 368 1.2820 0.00000 369 1.3555 0.00000 370 1.4685 0.00000 371 1.5622 0.00000 372 1.6115 0.00000 373 1.6496 0.00000 374 1.6518 0.00000 375 1.7488 0.00000 376 1.8575 0.00000 377 1.9700 0.00000 378 1.9828 0.00000 379 2.1488 0.00000 380 2.1604 0.00000 381 2.3902 0.00000 382 2.6407 0.00000 383 2.6608 0.00000 384 2.6784 0.00000 385 2.7138 0.00000 386 2.8641 0.00000 387 2.9865 0.00000 388 3.1940 0.00000 389 3.1957 0.00000 390 3.2355 0.00000 391 3.2589 0.00000 392 3.6652 0.00000 393 3.7055 0.00000 394 3.7917 0.00000 395 3.8569 0.00000 396 3.9300 0.00000 397 3.9743 0.00000 398 4.0020 0.00000 399 4.1171 0.00000 400 4.1380 0.00000 401 4.5903 0.00000 402 4.9087 0.00000 403 4.9285 0.00000 404 4.9554 0.00000 405 5.0989 0.00000 406 5.1457 0.00000 407 5.2047 0.00000 408 5.2536 0.00000 409 5.3130 0.00000 410 5.3409 0.00000 411 5.3648 0.00000 412 5.4335 0.00000 413 5.6003 0.00000 414 5.6375 0.00000 415 5.6772 0.00000 416 5.7584 0.00000 417 5.8129 0.00000 418 5.8246 0.00000 419 5.8499 0.00000 420 5.8634 0.00000 421 5.8682 0.00000 422 5.8793 0.00000 423 5.9232 0.00000 424 5.9568 0.00000 425 5.9998 0.00000 426 6.0453 0.00000 427 6.2092 0.00000 428 6.2621 0.00000 429 6.3922 0.00000 430 6.4312 0.00000 431 6.4868 0.00000 432 6.5283 0.00000 433 6.5944 0.00000 434 6.6141 0.00000 435 6.6359 0.00000 436 6.6670 0.00000 437 6.6772 0.00000 438 6.7062 0.00000 439 6.7637 0.00000 440 6.7978 0.00000 441 6.8154 0.00000 442 6.8642 0.00000 443 6.8971 0.00000 444 6.9867 0.00000 445 7.0594 0.00000 446 7.1097 0.00000 447 7.2128 0.00000 448 7.3264 0.00000 k-point 3 : 0.3333 0.3333 0.0000 band No. band energies occupation 1 -23.1936 1.00000 2 -22.5340 1.00000 3 -21.6764 1.00000 4 -20.4353 1.00000 5 -10.4247 1.00000 6 -10.1880 1.00000 7 -9.7062 1.00000 8 -9.6907 1.00000 9 -9.0251 1.00000 10 -8.4174 1.00000 11 -8.4132 1.00000 12 -8.3568 1.00000 13 -7.8090 1.00000 14 -7.7036 1.00000 15 -7.5254 1.00000 16 -7.5226 1.00000 17 -7.3967 1.00000 18 -7.2311 1.00000 19 -7.2177 1.00000 20 -7.1897 1.00000 21 -7.1852 1.00000 22 -7.1844 1.00000 23 -7.0271 1.00000 24 -7.0063 1.00000 25 -6.9581 1.00000 26 -6.9327 1.00000 27 -6.8483 1.00000 28 -6.8437 1.00000 29 -6.8061 1.00000 30 -6.7828 1.00000 31 -6.7754 1.00000 32 -6.6854 1.00000 33 -6.6747 1.00000 34 -6.6408 1.00000 35 -6.5669 1.00000 36 -6.5615 1.00000 37 -6.5508 1.00000 38 -6.4589 1.00000 39 -6.4462 1.00000 40 -6.4422 1.00000 41 -6.4243 1.00000 42 -6.4175 1.00000 43 -6.3233 1.00000 44 -6.3147 1.00000 45 -6.2984 1.00000 46 -6.2653 1.00000 47 -6.2042 1.00000 48 -6.2006 1.00000 49 -6.1605 1.00000 50 -6.1369 1.00000 51 -6.1319 1.00000 52 -6.1095 1.00000 53 -6.1021 1.00000 54 -6.0946 1.00000 55 -6.0929 1.00000 56 -6.0696 1.00000 57 -6.0615 1.00000 58 -6.0450 1.00000 59 -6.0434 1.00000 60 -6.0369 1.00000 61 -6.0324 1.00000 62 -6.0299 1.00000 63 -6.0262 1.00000 64 -6.0017 1.00000 65 -5.9562 1.00000 66 -5.9516 1.00000 67 -5.8885 1.00000 68 -5.8741 1.00000 69 -5.8416 1.00000 70 -5.8124 1.00000 71 -5.7775 1.00000 72 -5.7489 1.00000 73 -5.7049 1.00000 74 -5.6976 1.00000 75 -5.6945 1.00000 76 -5.6501 1.00000 77 -5.6176 1.00000 78 -5.6095 1.00000 79 -5.5011 1.00000 80 -5.4972 1.00000 81 -5.3900 1.00000 82 -5.3866 1.00000 83 -5.3325 1.00000 84 -5.3283 1.00000 85 -5.2951 1.00000 86 -5.2791 1.00000 87 -5.2738 1.00000 88 -5.1757 1.00000 89 -5.1704 1.00000 90 -5.1580 1.00000 91 -5.1517 1.00000 92 -5.1070 1.00000 93 -5.0973 1.00000 94 -5.0840 1.00000 95 -5.0821 1.00000 96 -5.0672 1.00000 97 -4.9880 1.00000 98 -4.9809 1.00000 99 -4.9423 1.00000 100 -4.9214 1.00000 101 -4.9114 1.00000 102 -4.8799 1.00000 103 -4.8587 1.00000 104 -4.8375 1.00000 105 -4.8348 1.00000 106 -4.8214 1.00000 107 -4.8081 1.00000 108 -4.7500 1.00000 109 -4.7100 1.00000 110 -4.7065 1.00000 111 -4.6836 1.00000 112 -4.6720 1.00000 113 -4.6536 1.00000 114 -4.6326 1.00000 115 -4.5961 1.00000 116 -4.5847 1.00000 117 -4.5522 1.00000 118 -4.4579 1.00000 119 -4.4528 1.00000 120 -4.4411 1.00000 121 -4.4155 1.00000 122 -4.4009 1.00000 123 -4.3406 1.00000 124 -4.3281 1.00000 125 -4.2954 1.00000 126 -4.2520 1.00000 127 -4.2460 1.00000 128 -4.2410 1.00000 129 -4.2263 1.00000 130 -4.2193 1.00000 131 -4.2066 1.00000 132 -4.1474 1.00000 133 -4.1413 1.00000 134 -4.1368 1.00000 135 -4.1358 1.00000 136 -4.1171 1.00000 137 -4.0865 1.00000 138 -4.0811 1.00000 139 -4.0704 1.00000 140 -4.0551 1.00000 141 -4.0376 1.00000 142 -4.0167 1.00000 143 -4.0080 1.00000 144 -3.9722 1.00000 145 -3.9545 1.00000 146 -3.9458 1.00000 147 -3.8591 1.00000 148 -3.8486 1.00000 149 -3.8368 1.00000 150 -3.8336 1.00000 151 -3.8242 1.00000 152 -3.8223 1.00000 153 -3.7985 1.00000 154 -3.7586 1.00000 155 -3.7523 1.00000 156 -3.7288 1.00000 157 -3.7108 1.00000 158 -3.7059 1.00000 159 -3.6889 1.00000 160 -3.6813 1.00000 161 -3.6488 1.00000 162 -3.6424 1.00000 163 -3.6380 1.00000 164 -3.6263 1.00000 165 -3.6195 1.00000 166 -3.6096 1.00000 167 -3.5897 1.00000 168 -3.5825 1.00000 169 -3.5777 1.00000 170 -3.5273 1.00000 171 -3.5211 1.00000 172 -3.4991 1.00000 173 -3.4930 1.00000 174 -3.4849 1.00000 175 -3.4800 1.00000 176 -3.4564 1.00000 177 -3.4550 1.00000 178 -3.4396 1.00000 179 -3.4361 1.00000 180 -3.4295 1.00000 181 -3.3737 1.00000 182 -3.3620 1.00000 183 -3.3408 1.00000 184 -3.3268 1.00000 185 -3.3227 1.00000 186 -3.3089 1.00000 187 -3.3008 1.00000 188 -3.2957 1.00000 189 -3.2853 1.00000 190 -3.2774 1.00000 191 -3.2702 1.00000 192 -3.2580 1.00000 193 -3.2490 1.00000 194 -3.2423 1.00000 195 -3.2341 1.00000 196 -3.2225 1.00000 197 -3.1862 1.00000 198 -3.1719 1.00000 199 -3.1618 1.00000 200 -3.0833 1.00000 201 -3.0677 1.00000 202 -3.0615 1.00000 203 -2.9950 1.00000 204 -2.9822 1.00000 205 -2.9782 1.00000 206 -2.9682 1.00000 207 -2.9619 1.00000 208 -2.9352 1.00000 209 -2.8729 1.00000 210 -2.8558 1.00000 211 -2.8489 1.00000 212 -2.8424 1.00000 213 -2.8340 1.00000 214 -2.7024 1.00000 215 -2.6967 1.00000 216 -2.6872 1.00000 217 -2.6819 1.00000 218 -2.6729 1.00000 219 -2.6675 1.00000 220 -2.6383 1.00000 221 -2.5304 1.00000 222 -2.5217 1.00000 223 -2.5180 1.00000 224 -2.5118 1.00000 225 -2.5042 1.00000 226 -2.4999 1.00000 227 -2.4970 1.00000 228 -2.4951 1.00000 229 -2.4927 1.00000 230 -2.4900 1.00000 231 -2.4682 1.00000 232 -2.4555 1.00000 233 -2.4258 1.00000 234 -2.4135 1.00000 235 -2.4044 1.00000 236 -2.3950 1.00000 237 -2.3121 1.00000 238 -2.3072 1.00000 239 -2.3031 1.00000 240 -2.3014 1.00000 241 -2.2524 1.00000 242 -2.2327 1.00000 243 -2.2187 1.00000 244 -2.1661 1.00000 245 -2.1243 1.00000 246 -2.1067 1.00000 247 -2.1020 1.00000 248 -2.0571 1.00000 249 -2.0477 1.00000 250 -2.0264 1.00000 251 -2.0226 1.00000 252 -1.9297 1.00000 253 -1.9246 1.00000 254 -1.9225 1.00000 255 -1.9045 1.00000 256 -1.8454 1.00000 257 -1.8413 1.00000 258 -1.7735 1.00000 259 -1.7322 1.00000 260 -1.7203 1.00000 261 -1.7105 1.00000 262 -1.7072 1.00000 263 -1.6922 1.00000 264 -1.6846 1.00000 265 -1.6650 1.00000 266 -1.6487 1.00000 267 -1.5828 1.00000 268 -1.5514 1.00000 269 -1.5348 1.00000 270 -1.5297 1.00000 271 -1.5231 1.00000 272 -1.5152 1.00000 273 -1.4944 1.00000 274 -1.4641 1.00000 275 -1.4541 1.00000 276 -1.4432 1.00000 277 -1.4347 1.00000 278 -1.4293 1.00000 279 -1.4223 1.00000 280 -1.4142 1.00000 281 -1.3965 1.00000 282 -1.3905 1.00000 283 -1.3746 1.00000 284 -1.3590 1.00000 285 -1.3363 1.00000 286 -1.3170 1.00000 287 -1.3109 1.00000 288 -1.2698 1.00000 289 -1.2493 1.00000 290 -1.2396 1.00000 291 -1.2337 1.00000 292 -1.1785 1.00000 293 -1.1752 1.00000 294 -1.1689 1.00000 295 -1.1669 1.00000 296 -1.1417 1.00000 297 -1.1107 1.00000 298 -1.0099 1.00000 299 -0.9969 1.00000 300 -0.9704 1.00000 301 -0.9619 1.00000 302 -0.9473 1.00000 303 -0.9437 1.00000 304 -0.9250 1.00000 305 -0.8991 1.00000 306 -0.8744 1.00000 307 -0.8425 1.00000 308 -0.8353 1.00000 309 -0.8115 1.00000 310 -0.7711 1.00000 311 -0.7592 1.00000 312 -0.7578 1.00000 313 -0.7344 1.00000 314 -0.7087 1.00000 315 -0.6903 1.00000 316 -0.6847 1.00000 317 -0.6424 1.00000 318 -0.6382 1.00000 319 -0.6297 1.00000 320 -0.6265 1.00000 321 -0.5787 1.00000 322 -0.5726 1.00000 323 -0.5402 1.00000 324 -0.5335 1.00000 325 -0.5113 1.00000 326 -0.5070 1.00000 327 -0.5019 1.00000 328 -0.4996 1.00000 329 -0.4900 1.00001 330 -0.4599 1.00032 331 -0.4567 1.00045 332 -0.4526 1.00066 333 -0.4489 1.00094 334 -0.4290 1.00480 335 -0.4237 1.00692 336 -0.3771 1.03317 337 -0.3394 0.78204 338 -0.3164 0.41339 339 -0.3078 0.27673 340 -0.2951 0.11471 341 -0.2566 -0.03470 342 -0.2521 -0.03218 343 -0.2462 -0.02733 344 -0.2436 -0.02494 345 -0.2368 -0.01874 346 -0.2314 -0.01428 347 -0.2165 -0.00568 348 -0.2137 -0.00466 349 -0.0889 -0.00000 350 -0.0647 -0.00000 351 -0.0557 -0.00000 352 -0.0190 -0.00000 353 -0.0096 -0.00000 354 0.0062 -0.00000 355 0.0138 -0.00000 356 0.0214 -0.00000 357 0.2223 -0.00000 358 0.3278 -0.00000 359 0.3436 -0.00000 360 0.3475 -0.00000 361 0.4550 -0.00000 362 0.5052 -0.00000 363 0.5149 -0.00000 364 0.5278 -0.00000 365 0.6287 -0.00000 366 1.1632 0.00000 367 1.2743 0.00000 368 1.2823 0.00000 369 1.3610 0.00000 370 1.4638 0.00000 371 1.5599 0.00000 372 1.6075 0.00000 373 1.6496 0.00000 374 1.6515 0.00000 375 1.7460 0.00000 376 1.8648 0.00000 377 1.9706 0.00000 378 1.9790 0.00000 379 2.1507 0.00000 380 2.1565 0.00000 381 2.3883 0.00000 382 2.6417 0.00000 383 2.6635 0.00000 384 2.6686 0.00000 385 2.7214 0.00000 386 2.8706 0.00000 387 2.9662 0.00000 388 3.1946 0.00000 389 3.1960 0.00000 390 3.2337 0.00000 391 3.2618 0.00000 392 3.6592 0.00000 393 3.7043 0.00000 394 3.8199 0.00000 395 3.8548 0.00000 396 3.9156 0.00000 397 3.9731 0.00000 398 4.0179 0.00000 399 4.1197 0.00000 400 4.1339 0.00000 401 4.5526 0.00000 402 4.9232 0.00000 403 4.9282 0.00000 404 4.9938 0.00000 405 5.1057 0.00000 406 5.1293 0.00000 407 5.1378 0.00000 408 5.2823 0.00000 409 5.3208 0.00000 410 5.3385 0.00000 411 5.4073 0.00000 412 5.4428 0.00000 413 5.6033 0.00000 414 5.6290 0.00000 415 5.6880 0.00000 416 5.7408 0.00000 417 5.8102 0.00000 418 5.8415 0.00000 419 5.8580 0.00000 420 5.8614 0.00000 421 5.8716 0.00000 422 5.8861 0.00000 423 5.9275 0.00000 424 5.9708 0.00000 425 6.0074 0.00000 426 6.0313 0.00000 427 6.1918 0.00000 428 6.2930 0.00000 429 6.3516 0.00000 430 6.4054 0.00000 431 6.4678 0.00000 432 6.4948 0.00000 433 6.5578 0.00000 434 6.6375 0.00000 435 6.6499 0.00000 436 6.6573 0.00000 437 6.6862 0.00000 438 6.7173 0.00000 439 6.7559 0.00000 440 6.7870 0.00000 441 6.8307 0.00000 442 6.8506 0.00000 443 6.9700 0.00000 444 7.0394 0.00000 445 7.0763 0.00000 446 7.1331 0.00000 447 7.2487 0.00000 448 7.3074 0.00000 k-point 4 : 0.0000 0.3333 0.0000 band No. band energies occupation 1 -23.1936 1.00000 2 -22.5340 1.00000 3 -21.6764 1.00000 4 -20.4353 1.00000 5 -10.4247 1.00000 6 -10.1881 1.00000 7 -9.7066 1.00000 8 -9.6905 1.00000 9 -9.0256 1.00000 10 -8.4153 1.00000 11 -8.4133 1.00000 12 -8.3574 1.00000 13 -7.8131 1.00000 14 -7.6983 1.00000 15 -7.5254 1.00000 16 -7.5215 1.00000 17 -7.3979 1.00000 18 -7.2318 1.00000 19 -7.2177 1.00000 20 -7.1893 1.00000 21 -7.1875 1.00000 22 -7.1848 1.00000 23 -7.0362 1.00000 24 -7.0034 1.00000 25 -6.9565 1.00000 26 -6.9321 1.00000 27 -6.8468 1.00000 28 -6.8454 1.00000 29 -6.8066 1.00000 30 -6.7812 1.00000 31 -6.7724 1.00000 32 -6.6861 1.00000 33 -6.6764 1.00000 34 -6.6399 1.00000 35 -6.5643 1.00000 36 -6.5624 1.00000 37 -6.5494 1.00000 38 -6.4547 1.00000 39 -6.4470 1.00000 40 -6.4447 1.00000 41 -6.4251 1.00000 42 -6.4220 1.00000 43 -6.3201 1.00000 44 -6.3178 1.00000 45 -6.2979 1.00000 46 -6.2645 1.00000 47 -6.2075 1.00000 48 -6.2007 1.00000 49 -6.1591 1.00000 50 -6.1341 1.00000 51 -6.1270 1.00000 52 -6.1074 1.00000 53 -6.1004 1.00000 54 -6.0946 1.00000 55 -6.0914 1.00000 56 -6.0664 1.00000 57 -6.0628 1.00000 58 -6.0500 1.00000 59 -6.0431 1.00000 60 -6.0373 1.00000 61 -6.0319 1.00000 62 -6.0291 1.00000 63 -6.0269 1.00000 64 -6.0009 1.00000 65 -5.9554 1.00000 66 -5.9511 1.00000 67 -5.8875 1.00000 68 -5.8730 1.00000 69 -5.8427 1.00000 70 -5.8155 1.00000 71 -5.7781 1.00000 72 -5.7461 1.00000 73 -5.7032 1.00000 74 -5.6981 1.00000 75 -5.6945 1.00000 76 -5.6491 1.00000 77 -5.6193 1.00000 78 -5.6113 1.00000 79 -5.4975 1.00000 80 -5.4955 1.00000 81 -5.3902 1.00000 82 -5.3850 1.00000 83 -5.3446 1.00000 84 -5.3322 1.00000 85 -5.2973 1.00000 86 -5.2798 1.00000 87 -5.2656 1.00000 88 -5.1820 1.00000 89 -5.1699 1.00000 90 -5.1605 1.00000 91 -5.1562 1.00000 92 -5.1115 1.00000 93 -5.1001 1.00000 94 -5.0891 1.00000 95 -5.0806 1.00000 96 -5.0450 1.00000 97 -5.0017 1.00000 98 -4.9854 1.00000 99 -4.9472 1.00000 100 -4.9234 1.00000 101 -4.8788 1.00000 102 -4.8681 1.00000 103 -4.8605 1.00000 104 -4.8367 1.00000 105 -4.8315 1.00000 106 -4.8164 1.00000 107 -4.8088 1.00000 108 -4.7737 1.00000 109 -4.7130 1.00000 110 -4.7043 1.00000 111 -4.6850 1.00000 112 -4.6815 1.00000 113 -4.6538 1.00000 114 -4.6316 1.00000 115 -4.5962 1.00000 116 -4.5783 1.00000 117 -4.5427 1.00000 118 -4.4622 1.00000 119 -4.4557 1.00000 120 -4.4506 1.00000 121 -4.4133 1.00000 122 -4.4014 1.00000 123 -4.3373 1.00000 124 -4.3249 1.00000 125 -4.2861 1.00000 126 -4.2516 1.00000 127 -4.2448 1.00000 128 -4.2389 1.00000 129 -4.2282 1.00000 130 -4.2206 1.00000 131 -4.2032 1.00000 132 -4.1424 1.00000 133 -4.1409 1.00000 134 -4.1316 1.00000 135 -4.1291 1.00000 136 -4.1231 1.00000 137 -4.0830 1.00000 138 -4.0774 1.00000 139 -4.0705 1.00000 140 -4.0583 1.00000 141 -4.0432 1.00000 142 -4.0211 1.00000 143 -4.0150 1.00000 144 -3.9817 1.00000 145 -3.9621 1.00000 146 -3.9429 1.00000 147 -3.8588 1.00000 148 -3.8447 1.00000 149 -3.8380 1.00000 150 -3.8317 1.00000 151 -3.8233 1.00000 152 -3.8202 1.00000 153 -3.7987 1.00000 154 -3.7513 1.00000 155 -3.7495 1.00000 156 -3.7293 1.00000 157 -3.7152 1.00000 158 -3.7109 1.00000 159 -3.6881 1.00000 160 -3.6789 1.00000 161 -3.6537 1.00000 162 -3.6447 1.00000 163 -3.6400 1.00000 164 -3.6296 1.00000 165 -3.6220 1.00000 166 -3.6131 1.00000 167 -3.5982 1.00000 168 -3.5873 1.00000 169 -3.5775 1.00000 170 -3.5314 1.00000 171 -3.5251 1.00000 172 -3.5027 1.00000 173 -3.4948 1.00000 174 -3.4843 1.00000 175 -3.4779 1.00000 176 -3.4620 1.00000 177 -3.4570 1.00000 178 -3.4422 1.00000 179 -3.4377 1.00000 180 -3.4294 1.00000 181 -3.3733 1.00000 182 -3.3649 1.00000 183 -3.3422 1.00000 184 -3.3224 1.00000 185 -3.3176 1.00000 186 -3.3084 1.00000 187 -3.3003 1.00000 188 -3.2888 1.00000 189 -3.2830 1.00000 190 -3.2797 1.00000 191 -3.2597 1.00000 192 -3.2514 1.00000 193 -3.2443 1.00000 194 -3.2423 1.00000 195 -3.2307 1.00000 196 -3.2204 1.00000 197 -3.1945 1.00000 198 -3.1712 1.00000 199 -3.1591 1.00000 200 -3.0735 1.00000 201 -3.0715 1.00000 202 -3.0568 1.00000 203 -2.9937 1.00000 204 -2.9856 1.00000 205 -2.9795 1.00000 206 -2.9654 1.00000 207 -2.9581 1.00000 208 -2.9445 1.00000 209 -2.8751 1.00000 210 -2.8569 1.00000 211 -2.8545 1.00000 212 -2.8472 1.00000 213 -2.8317 1.00000 214 -2.6993 1.00000 215 -2.6949 1.00000 216 -2.6870 1.00000 217 -2.6823 1.00000 218 -2.6784 1.00000 219 -2.6728 1.00000 220 -2.6270 1.00000 221 -2.5371 1.00000 222 -2.5229 1.00000 223 -2.5122 1.00000 224 -2.5110 1.00000 225 -2.5036 1.00000 226 -2.4997 1.00000 227 -2.4968 1.00000 228 -2.4946 1.00000 229 -2.4910 1.00000 230 -2.4888 1.00000 231 -2.4648 1.00000 232 -2.4562 1.00000 233 -2.4216 1.00000 234 -2.4122 1.00000 235 -2.4030 1.00000 236 -2.3931 1.00000 237 -2.3163 1.00000 238 -2.3098 1.00000 239 -2.3032 1.00000 240 -2.2995 1.00000 241 -2.2530 1.00000 242 -2.2280 1.00000 243 -2.2202 1.00000 244 -2.1673 1.00000 245 -2.1261 1.00000 246 -2.1070 1.00000 247 -2.0990 1.00000 248 -2.0486 1.00000 249 -2.0459 1.00000 250 -2.0336 1.00000 251 -2.0212 1.00000 252 -1.9301 1.00000 253 -1.9276 1.00000 254 -1.9181 1.00000 255 -1.9050 1.00000 256 -1.8447 1.00000 257 -1.8390 1.00000 258 -1.7675 1.00000 259 -1.7341 1.00000 260 -1.7250 1.00000 261 -1.7181 1.00000 262 -1.7029 1.00000 263 -1.6965 1.00000 264 -1.6832 1.00000 265 -1.6723 1.00000 266 -1.6488 1.00000 267 -1.5773 1.00000 268 -1.5443 1.00000 269 -1.5396 1.00000 270 -1.5264 1.00000 271 -1.5230 1.00000 272 -1.5197 1.00000 273 -1.5036 1.00000 274 -1.4605 1.00000 275 -1.4565 1.00000 276 -1.4405 1.00000 277 -1.4309 1.00000 278 -1.4247 1.00000 279 -1.4225 1.00000 280 -1.4137 1.00000 281 -1.3964 1.00000 282 -1.3912 1.00000 283 -1.3738 1.00000 284 -1.3572 1.00000 285 -1.3341 1.00000 286 -1.3193 1.00000 287 -1.3107 1.00000 288 -1.2724 1.00000 289 -1.2539 1.00000 290 -1.2383 1.00000 291 -1.2360 1.00000 292 -1.1771 1.00000 293 -1.1742 1.00000 294 -1.1687 1.00000 295 -1.1649 1.00000 296 -1.1417 1.00000 297 -1.1100 1.00000 298 -1.0092 1.00000 299 -0.9977 1.00000 300 -0.9785 1.00000 301 -0.9604 1.00000 302 -0.9469 1.00000 303 -0.9440 1.00000 304 -0.9166 1.00000 305 -0.8982 1.00000 306 -0.8771 1.00000 307 -0.8431 1.00000 308 -0.8326 1.00000 309 -0.8114 1.00000 310 -0.7708 1.00000 311 -0.7585 1.00000 312 -0.7576 1.00000 313 -0.7354 1.00000 314 -0.7096 1.00000 315 -0.6904 1.00000 316 -0.6876 1.00000 317 -0.6402 1.00000 318 -0.6368 1.00000 319 -0.6328 1.00000 320 -0.6281 1.00000 321 -0.5789 1.00000 322 -0.5733 1.00000 323 -0.5413 1.00000 324 -0.5321 1.00000 325 -0.5160 1.00000 326 -0.5083 1.00000 327 -0.5040 1.00000 328 -0.4988 1.00000 329 -0.4880 1.00001 330 -0.4597 1.00033 331 -0.4549 1.00053 332 -0.4508 1.00078 333 -0.4489 1.00094 334 -0.4280 1.00515 335 -0.4237 1.00696 336 -0.3791 1.03455 337 -0.3354 0.72532 338 -0.3141 0.37470 339 -0.3027 0.20505 340 -0.2974 0.13913 341 -0.2549 -0.03390 342 -0.2477 -0.02871 343 -0.2444 -0.02574 344 -0.2417 -0.02319 345 -0.2342 -0.01656 346 -0.2277 -0.01162 347 -0.2163 -0.00562 348 -0.2130 -0.00444 349 -0.0856 -0.00000 350 -0.0647 -0.00000 351 -0.0489 -0.00000 352 -0.0263 -0.00000 353 -0.0127 -0.00000 354 0.0016 -0.00000 355 0.0135 -0.00000 356 0.0162 -0.00000 357 0.2208 -0.00000 358 0.3329 -0.00000 359 0.3444 -0.00000 360 0.3472 -0.00000 361 0.4504 -0.00000 362 0.5001 -0.00000 363 0.5155 -0.00000 364 0.5262 -0.00000 365 0.6278 -0.00000 366 1.1651 0.00000 367 1.2788 0.00000 368 1.2820 0.00000 369 1.3516 0.00000 370 1.4605 0.00000 371 1.5566 0.00000 372 1.6160 0.00000 373 1.6487 0.00000 374 1.6512 0.00000 375 1.7437 0.00000 376 1.8713 0.00000 377 1.9692 0.00000 378 1.9748 0.00000 379 2.1487 0.00000 380 2.1556 0.00000 381 2.3874 0.00000 382 2.6438 0.00000 383 2.6574 0.00000 384 2.6835 0.00000 385 2.7091 0.00000 386 2.8495 0.00000 387 2.9906 0.00000 388 3.1951 0.00000 389 3.1977 0.00000 390 3.2300 0.00000 391 3.2609 0.00000 392 3.6592 0.00000 393 3.7192 0.00000 394 3.7905 0.00000 395 3.8413 0.00000 396 3.9378 0.00000 397 3.9718 0.00000 398 4.0010 0.00000 399 4.1139 0.00000 400 4.1479 0.00000 401 4.5766 0.00000 402 4.9138 0.00000 403 4.9307 0.00000 404 4.9794 0.00000 405 5.1028 0.00000 406 5.1446 0.00000 407 5.1865 0.00000 408 5.2718 0.00000 409 5.3168 0.00000 410 5.3524 0.00000 411 5.3759 0.00000 412 5.4437 0.00000 413 5.6030 0.00000 414 5.6384 0.00000 415 5.6741 0.00000 416 5.7223 0.00000 417 5.7971 0.00000 418 5.8330 0.00000 419 5.8557 0.00000 420 5.8639 0.00000 421 5.8706 0.00000 422 5.8862 0.00000 423 5.9087 0.00000 424 5.9538 0.00000 425 5.9951 0.00000 426 6.0286 0.00000 427 6.1740 0.00000 428 6.3062 0.00000 429 6.3557 0.00000 430 6.3998 0.00000 431 6.4760 0.00000 432 6.5565 0.00000 433 6.5763 0.00000 434 6.6079 0.00000 435 6.6433 0.00000 436 6.6595 0.00000 437 6.6769 0.00000 438 6.7133 0.00000 439 6.7716 0.00000 440 6.7959 0.00000 441 6.8028 0.00000 442 6.8793 0.00000 443 6.9231 0.00000 444 7.0241 0.00000 445 7.0686 0.00000 446 7.1361 0.00000 447 7.2261 0.00000 448 7.2916 0.00000 k-point 5 : -0.3333 0.3333 0.0000 band No. band energies occupation 1 -23.1936 1.00000 2 -22.5341 1.00000 3 -21.6765 1.00000 4 -20.4353 1.00000 5 -10.4247 1.00000 6 -10.1882 1.00000 7 -9.6931 1.00000 8 -9.2449 1.00000 9 -9.2422 1.00000 10 -9.2324 1.00000 11 -7.9541 1.00000 12 -7.9082 1.00000 13 -7.9033 1.00000 14 -7.7576 1.00000 15 -7.5493 1.00000 16 -7.5404 1.00000 17 -7.5341 1.00000 18 -7.1183 1.00000 19 -7.0724 1.00000 20 -7.0686 1.00000 21 -7.0645 1.00000 22 -7.0588 1.00000 23 -7.0513 1.00000 24 -6.9633 1.00000 25 -6.7865 1.00000 26 -6.7845 1.00000 27 -6.7768 1.00000 28 -6.7670 1.00000 29 -6.7602 1.00000 30 -6.7430 1.00000 31 -6.7083 1.00000 32 -6.7032 1.00000 33 -6.7015 1.00000 34 -6.6987 1.00000 35 -6.6965 1.00000 36 -6.6901 1.00000 37 -6.5698 1.00000 38 -6.5655 1.00000 39 -6.5605 1.00000 40 -6.5553 1.00000 41 -6.5487 1.00000 42 -6.5436 1.00000 43 -6.5062 1.00000 44 -6.5029 1.00000 45 -6.4941 1.00000 46 -6.2665 1.00000 47 -6.2628 1.00000 48 -6.2573 1.00000 49 -6.2550 1.00000 50 -6.2485 1.00000 51 -6.2418 1.00000 52 -6.1707 1.00000 53 -6.1287 1.00000 54 -6.1225 1.00000 55 -6.1218 1.00000 56 -6.0738 1.00000 57 -6.0694 1.00000 58 -6.0679 1.00000 59 -6.0661 1.00000 60 -6.0650 1.00000 61 -6.0635 1.00000 62 -6.0025 1.00000 63 -5.8452 1.00000 64 -5.7887 1.00000 65 -5.7748 1.00000 66 -5.7654 1.00000 67 -5.7604 1.00000 68 -5.7578 1.00000 69 -5.7568 1.00000 70 -5.7520 1.00000 71 -5.7493 1.00000 72 -5.7275 1.00000 73 -5.7125 1.00000 74 -5.7086 1.00000 75 -5.6738 1.00000 76 -5.6345 1.00000 77 -5.6323 1.00000 78 -5.6277 1.00000 79 -5.6034 1.00000 80 -5.6006 1.00000 81 -5.5939 1.00000 82 -5.5014 1.00000 83 -5.4984 1.00000 84 -5.4789 1.00000 85 -5.2889 1.00000 86 -5.2777 1.00000 87 -5.2710 1.00000 88 -5.1981 1.00000 89 -5.1546 1.00000 90 -5.1529 1.00000 91 -5.1489 1.00000 92 -5.1466 1.00000 93 -5.1452 1.00000 94 -5.1413 1.00000 95 -5.1337 1.00000 96 -5.1254 1.00000 97 -5.1179 1.00000 98 -5.0841 1.00000 99 -4.9978 1.00000 100 -4.9908 1.00000 101 -4.9887 1.00000 102 -4.9026 1.00000 103 -4.8805 1.00000 104 -4.8059 1.00000 105 -4.8000 1.00000 106 -4.7968 1.00000 107 -4.7833 1.00000 108 -4.7741 1.00000 109 -4.7677 1.00000 110 -4.7234 1.00000 111 -4.6366 1.00000 112 -4.6343 1.00000 113 -4.6156 1.00000 114 -4.5172 1.00000 115 -4.5120 1.00000 116 -4.4934 1.00000 117 -4.4174 1.00000 118 -4.4144 1.00000 119 -4.4125 1.00000 120 -4.4091 1.00000 121 -4.4076 1.00000 122 -4.4027 1.00000 123 -4.4021 1.00000 124 -4.3987 1.00000 125 -4.3942 1.00000 126 -4.3906 1.00000 127 -4.3898 1.00000 128 -4.3679 1.00000 129 -4.2820 1.00000 130 -4.1316 1.00000 131 -4.1074 1.00000 132 -4.1023 1.00000 133 -4.0864 1.00000 134 -4.0848 1.00000 135 -4.0778 1.00000 136 -4.0714 1.00000 137 -4.0669 1.00000 138 -4.0498 1.00000 139 -4.0366 1.00000 140 -4.0121 1.00000 141 -3.9378 1.00000 142 -3.9337 1.00000 143 -3.9247 1.00000 144 -3.9217 1.00000 145 -3.9149 1.00000 146 -3.9128 1.00000 147 -3.8445 1.00000 148 -3.8396 1.00000 149 -3.8375 1.00000 150 -3.8349 1.00000 151 -3.8336 1.00000 152 -3.8327 1.00000 153 -3.8226 1.00000 154 -3.8093 1.00000 155 -3.8028 1.00000 156 -3.7705 1.00000 157 -3.7605 1.00000 158 -3.7554 1.00000 159 -3.7539 1.00000 160 -3.7388 1.00000 161 -3.7325 1.00000 162 -3.6936 1.00000 163 -3.6821 1.00000 164 -3.6700 1.00000 165 -3.6116 1.00000 166 -3.6090 1.00000 167 -3.5713 1.00000 168 -3.5516 1.00000 169 -3.5477 1.00000 170 -3.5437 1.00000 171 -3.5425 1.00000 172 -3.5367 1.00000 173 -3.5331 1.00000 174 -3.5303 1.00000 175 -3.5262 1.00000 176 -3.5193 1.00000 177 -3.5065 1.00000 178 -3.5033 1.00000 179 -3.4889 1.00000 180 -3.4494 1.00000 181 -3.4468 1.00000 182 -3.4439 1.00000 183 -3.3981 1.00000 184 -3.3924 1.00000 185 -3.3803 1.00000 186 -3.3678 1.00000 187 -3.3653 1.00000 188 -3.3509 1.00000 189 -3.3108 1.00000 190 -3.3034 1.00000 191 -3.2414 1.00000 192 -3.2332 1.00000 193 -3.2103 1.00000 194 -3.2052 1.00000 195 -3.1951 1.00000 196 -3.1646 1.00000 197 -3.1107 1.00000 198 -3.1067 1.00000 199 -3.1046 1.00000 200 -3.0983 1.00000 201 -3.0919 1.00000 202 -3.0728 1.00000 203 -3.0374 1.00000 204 -3.0258 1.00000 205 -3.0009 1.00000 206 -2.9544 1.00000 207 -2.9355 1.00000 208 -2.9315 1.00000 209 -2.8378 1.00000 210 -2.8083 1.00000 211 -2.8034 1.00000 212 -2.6795 1.00000 213 -2.5573 1.00000 214 -2.5476 1.00000 215 -2.5337 1.00000 216 -2.4900 1.00000 217 -2.4830 1.00000 218 -2.4809 1.00000 219 -2.4743 1.00000 220 -2.4701 1.00000 221 -2.4652 1.00000 222 -2.4364 1.00000 223 -2.4299 1.00000 224 -2.4201 1.00000 225 -2.3809 1.00000 226 -2.3711 1.00000 227 -2.3609 1.00000 228 -2.3436 1.00000 229 -2.3347 1.00000 230 -2.3268 1.00000 231 -2.3178 1.00000 232 -2.3139 1.00000 233 -2.3063 1.00000 234 -2.2949 1.00000 235 -2.2861 1.00000 236 -2.2736 1.00000 237 -2.2689 1.00000 238 -2.2005 1.00000 239 -2.1941 1.00000 240 -2.1861 1.00000 241 -2.1776 1.00000 242 -2.1766 1.00000 243 -2.1733 1.00000 244 -2.1629 1.00000 245 -2.1483 1.00000 246 -2.1078 1.00000 247 -2.0512 1.00000 248 -2.0485 1.00000 249 -2.0398 1.00000 250 -2.0347 1.00000 251 -2.0319 1.00000 252 -2.0210 1.00000 253 -2.0087 1.00000 254 -1.9866 1.00000 255 -1.9811 1.00000 256 -1.9645 1.00000 257 -1.9610 1.00000 258 -1.9400 1.00000 259 -1.9352 1.00000 260 -1.9301 1.00000 261 -1.7301 1.00000 262 -1.7014 1.00000 263 -1.6836 1.00000 264 -1.5910 1.00000 265 -1.5867 1.00000 266 -1.5818 1.00000 267 -1.5549 1.00000 268 -1.5386 1.00000 269 -1.5310 1.00000 270 -1.5264 1.00000 271 -1.5231 1.00000 272 -1.4985 1.00000 273 -1.4882 1.00000 274 -1.4323 1.00000 275 -1.4231 1.00000 276 -1.4083 1.00000 277 -1.3255 1.00000 278 -1.3156 1.00000 279 -1.3088 1.00000 280 -1.3046 1.00000 281 -1.2998 1.00000 282 -1.2947 1.00000 283 -1.2915 1.00000 284 -1.2850 1.00000 285 -1.2573 1.00000 286 -1.2073 1.00000 287 -1.1861 1.00000 288 -1.1740 1.00000 289 -1.1639 1.00000 290 -1.1592 1.00000 291 -1.1524 1.00000 292 -1.1430 1.00000 293 -1.1332 1.00000 294 -1.1309 1.00000 295 -1.1289 1.00000 296 -1.1243 1.00000 297 -1.1076 1.00000 298 -1.0991 1.00000 299 -1.0972 1.00000 300 -1.0906 1.00000 301 -1.0502 1.00000 302 -1.0380 1.00000 303 -1.0068 1.00000 304 -0.9319 1.00000 305 -0.8665 1.00000 306 -0.8576 1.00000 307 -0.8480 1.00000 308 -0.8360 1.00000 309 -0.8321 1.00000 310 -0.7846 1.00000 311 -0.7465 1.00000 312 -0.7389 1.00000 313 -0.7302 1.00000 314 -0.6693 1.00000 315 -0.6579 1.00000 316 -0.6554 1.00000 317 -0.6512 1.00000 318 -0.6470 1.00000 319 -0.6285 1.00000 320 -0.6263 1.00000 321 -0.6177 1.00000 322 -0.6008 1.00000 323 -0.5652 1.00000 324 -0.5573 1.00000 325 -0.5530 1.00000 326 -0.5491 1.00000 327 -0.5422 1.00000 328 -0.5340 1.00000 329 -0.5265 1.00000 330 -0.5208 1.00000 331 -0.5096 1.00000 332 -0.5055 1.00000 333 -0.5030 1.00000 334 -0.4991 1.00000 335 -0.4957 1.00000 336 -0.4871 1.00001 337 -0.4834 1.00002 338 -0.4802 1.00003 339 -0.4778 1.00005 340 -0.4548 1.00054 341 -0.4468 1.00113 342 -0.4408 1.00191 343 -0.3318 0.67016 344 -0.2181 -0.00638 345 -0.2108 -0.00376 346 -0.2087 -0.00320 347 -0.2020 -0.00185 348 -0.1986 -0.00138 349 -0.1801 -0.00023 350 -0.1555 -0.00001 351 -0.1545 -0.00001 352 -0.1181 -0.00000 353 0.1113 -0.00000 354 0.1141 -0.00000 355 0.1287 -0.00000 356 0.1324 -0.00000 357 0.1333 -0.00000 358 0.1399 -0.00000 359 0.3355 -0.00000 360 0.3453 -0.00000 361 0.3544 -0.00000 362 0.3581 -0.00000 363 0.3621 -0.00000 364 0.3632 -0.00000 365 0.4725 -0.00000 366 0.4903 -0.00000 367 0.5600 -0.00000 368 0.8786 -0.00000 369 0.8971 -0.00000 370 1.0050 -0.00000 371 1.3882 0.00000 372 1.3992 0.00000 373 1.4088 0.00000 374 1.4201 0.00000 375 1.4237 0.00000 376 1.5745 0.00000 377 2.2789 0.00000 378 2.4454 0.00000 379 2.4726 0.00000 380 2.5079 0.00000 381 2.5748 0.00000 382 2.6202 0.00000 383 2.7424 0.00000 384 2.9653 0.00000 385 2.9692 0.00000 386 2.9714 0.00000 387 3.4345 0.00000 388 3.4393 0.00000 389 3.4473 0.00000 390 3.6609 0.00000 391 3.6723 0.00000 392 3.6912 0.00000 393 3.7122 0.00000 394 3.7197 0.00000 395 3.8540 0.00000 396 3.9003 0.00000 397 3.9095 0.00000 398 3.9212 0.00000 399 4.3109 0.00000 400 4.3198 0.00000 401 4.3305 0.00000 402 4.5622 0.00000 403 4.5936 0.00000 404 4.6169 0.00000 405 4.6347 0.00000 406 4.8419 0.00000 407 5.0396 0.00000 408 5.1791 0.00000 409 5.2741 0.00000 410 5.3156 0.00000 411 5.4047 0.00000 412 5.5606 0.00000 413 5.6644 0.00000 414 5.6777 0.00000 415 5.7043 0.00000 416 5.7359 0.00000 417 5.7849 0.00000 418 5.8173 0.00000 419 5.8809 0.00000 420 5.9079 0.00000 421 5.9558 0.00000 422 6.0719 0.00000 423 6.1215 0.00000 424 6.1843 0.00000 425 6.2835 0.00000 426 6.3090 0.00000 427 6.3390 0.00000 428 6.3427 0.00000 429 6.3613 0.00000 430 6.3902 0.00000 431 6.4363 0.00000 432 6.4727 0.00000 433 6.5017 0.00000 434 6.5104 0.00000 435 6.5425 0.00000 436 6.5925 0.00000 437 6.6834 0.00000 438 6.7176 0.00000 439 6.8402 0.00000 440 6.8690 0.00000 441 6.9008 0.00000 442 6.9934 0.00000 443 7.1998 0.00000 444 7.2644 0.00000 445 7.3362 0.00000 446 7.4371 0.00000 447 7.5217 0.00000 448 7.6275 0.00000 Fermi energy: -0.3215500854 spin component 2 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.1937 1.00000 2 -22.5342 1.00000 3 -21.6766 1.00000 4 -20.4353 1.00000 5 -10.4249 1.00000 6 -10.1883 1.00000 7 -9.9478 1.00000 8 -9.6927 1.00000 9 -8.5962 1.00000 10 -8.1186 1.00000 11 -8.1134 1.00000 12 -8.1118 1.00000 13 -8.1080 1.00000 14 -8.1017 1.00000 15 -8.1005 1.00000 16 -7.7922 1.00000 17 -7.4670 1.00000 18 -7.4159 1.00000 19 -7.2077 1.00000 20 -7.1778 1.00000 21 -7.1737 1.00000 22 -7.1214 1.00000 23 -7.0346 1.00000 24 -7.0321 1.00000 25 -7.0313 1.00000 26 -7.0261 1.00000 27 -7.0240 1.00000 28 -7.0223 1.00000 29 -7.0209 1.00000 30 -7.0189 1.00000 31 -6.8613 1.00000 32 -6.5729 1.00000 33 -6.5693 1.00000 34 -6.5629 1.00000 35 -6.2847 1.00000 36 -6.2777 1.00000 37 -6.2770 1.00000 38 -6.2693 1.00000 39 -6.2675 1.00000 40 -6.2654 1.00000 41 -6.2637 1.00000 42 -6.2604 1.00000 43 -6.2590 1.00000 44 -6.2583 1.00000 45 -6.2581 1.00000 46 -6.2560 1.00000 47 -6.2551 1.00000 48 -6.2531 1.00000 49 -6.2498 1.00000 50 -6.1869 1.00000 51 -6.1710 1.00000 52 -6.1686 1.00000 53 -6.1489 1.00000 54 -6.1231 1.00000 55 -6.1124 1.00000 56 -6.1077 1.00000 57 -6.1038 1.00000 58 -6.1010 1.00000 59 -6.0872 1.00000 60 -6.0279 1.00000 61 -5.9297 1.00000 62 -5.9104 1.00000 63 -5.9062 1.00000 64 -5.9053 1.00000 65 -5.9003 1.00000 66 -5.8914 1.00000 67 -5.8178 1.00000 68 -5.7871 1.00000 69 -5.7842 1.00000 70 -5.7800 1.00000 71 -5.7782 1.00000 72 -5.7768 1.00000 73 -5.7285 1.00000 74 -5.4420 1.00000 75 -5.4338 1.00000 76 -5.4319 1.00000 77 -5.4306 1.00000 78 -5.4291 1.00000 79 -5.4266 1.00000 80 -5.3725 1.00000 81 -5.3500 1.00000 82 -5.3451 1.00000 83 -5.2878 1.00000 84 -5.2805 1.00000 85 -5.2770 1.00000 86 -5.2768 1.00000 87 -5.2760 1.00000 88 -5.2564 1.00000 89 -5.2411 1.00000 90 -5.2402 1.00000 91 -5.2358 1.00000 92 -5.2329 1.00000 93 -5.2286 1.00000 94 -5.2257 1.00000 95 -4.9615 1.00000 96 -4.8468 1.00000 97 -4.8346 1.00000 98 -4.8319 1.00000 99 -4.8283 1.00000 100 -4.8225 1.00000 101 -4.7966 1.00000 102 -4.7771 1.00000 103 -4.7755 1.00000 104 -4.7696 1.00000 105 -4.7674 1.00000 106 -4.7652 1.00000 107 -4.7641 1.00000 108 -4.7629 1.00000 109 -4.7585 1.00000 110 -4.7583 1.00000 111 -4.7546 1.00000 112 -4.7509 1.00000 113 -4.7109 1.00000 114 -4.6277 1.00000 115 -4.6218 1.00000 116 -4.6180 1.00000 117 -4.6152 1.00000 118 -4.6134 1.00000 119 -4.5493 1.00000 120 -4.3536 1.00000 121 -4.3441 1.00000 122 -4.3385 1.00000 123 -4.3340 1.00000 124 -4.3287 1.00000 125 -4.3269 1.00000 126 -4.3232 1.00000 127 -4.3202 1.00000 128 -4.3130 1.00000 129 -4.2583 1.00000 130 -4.2346 1.00000 131 -4.2286 1.00000 132 -4.2150 1.00000 133 -4.1851 1.00000 134 -4.1794 1.00000 135 -4.1686 1.00000 136 -4.1667 1.00000 137 -4.1633 1.00000 138 -4.1620 1.00000 139 -4.1334 1.00000 140 -4.0280 1.00000 141 -4.0200 1.00000 142 -4.0156 1.00000 143 -4.0122 1.00000 144 -4.0097 1.00000 145 -4.0048 1.00000 146 -4.0015 1.00000 147 -3.9974 1.00000 148 -3.9791 1.00000 149 -3.8923 1.00000 150 -3.8902 1.00000 151 -3.7974 1.00000 152 -3.7937 1.00000 153 -3.7889 1.00000 154 -3.7872 1.00000 155 -3.7828 1.00000 156 -3.7659 1.00000 157 -3.7107 1.00000 158 -3.7035 1.00000 159 -3.6999 1.00000 160 -3.5571 1.00000 161 -3.5424 1.00000 162 -3.5419 1.00000 163 -3.5391 1.00000 164 -3.5365 1.00000 165 -3.5276 1.00000 166 -3.4663 1.00000 167 -3.4545 1.00000 168 -3.4490 1.00000 169 -3.4464 1.00000 170 -3.4355 1.00000 171 -3.4302 1.00000 172 -3.4264 1.00000 173 -3.4238 1.00000 174 -3.3805 1.00000 175 -3.3761 1.00000 176 -3.3647 1.00000 177 -3.3555 1.00000 178 -3.3505 1.00000 179 -3.3485 1.00000 180 -3.3474 1.00000 181 -3.3450 1.00000 182 -3.3427 1.00000 183 -3.3412 1.00000 184 -3.3390 1.00000 185 -3.3378 1.00000 186 -3.3350 1.00000 187 -3.3306 1.00000 188 -3.3299 1.00000 189 -3.3242 1.00000 190 -3.3231 1.00000 191 -3.3200 1.00000 192 -3.3185 1.00000 193 -3.3045 1.00000 194 -3.2136 1.00000 195 -3.2061 1.00000 196 -3.2015 1.00000 197 -3.1973 1.00000 198 -3.1919 1.00000 199 -3.1915 1.00000 200 -3.1736 1.00000 201 -3.1455 1.00000 202 -3.1442 1.00000 203 -3.1339 1.00000 204 -3.1274 1.00000 205 -3.1230 1.00000 206 -3.0953 1.00000 207 -3.0898 1.00000 208 -3.0484 1.00000 209 -3.0453 1.00000 210 -3.0419 1.00000 211 -3.0226 1.00000 212 -3.0201 1.00000 213 -3.0162 1.00000 214 -2.9995 1.00000 215 -2.9764 1.00000 216 -2.9257 1.00000 217 -2.6760 1.00000 218 -2.6442 1.00000 219 -2.6395 1.00000 220 -2.6385 1.00000 221 -2.6373 1.00000 222 -2.6347 1.00000 223 -2.6293 1.00000 224 -2.5641 1.00000 225 -2.5622 1.00000 226 -2.5598 1.00000 227 -2.5562 1.00000 228 -2.5558 1.00000 229 -2.5520 1.00000 230 -2.5354 1.00000 231 -2.5317 1.00000 232 -2.5268 1.00000 233 -2.4538 1.00000 234 -2.4445 1.00000 235 -2.4191 1.00000 236 -2.3777 1.00000 237 -2.3735 1.00000 238 -2.3673 1.00000 239 -2.3658 1.00000 240 -2.3633 1.00000 241 -2.3542 1.00000 242 -2.2834 1.00000 243 -2.2663 1.00000 244 -2.2620 1.00000 245 -2.2574 1.00000 246 -2.2551 1.00000 247 -2.1611 1.00000 248 -2.0014 1.00000 249 -1.9933 1.00000 250 -1.9903 1.00000 251 -1.9721 1.00000 252 -1.9713 1.00000 253 -1.9696 1.00000 254 -1.9215 1.00000 255 -1.9073 1.00000 256 -1.9016 1.00000 257 -1.8908 1.00000 258 -1.8788 1.00000 259 -1.8746 1.00000 260 -1.8730 1.00000 261 -1.8717 1.00000 262 -1.8420 1.00000 263 -1.8410 1.00000 264 -1.8384 1.00000 265 -1.8362 1.00000 266 -1.8350 1.00000 267 -1.8297 1.00000 268 -1.6968 1.00000 269 -1.6936 1.00000 270 -1.6853 1.00000 271 -1.6848 1.00000 272 -1.6711 1.00000 273 -1.6543 1.00000 274 -1.6523 1.00000 275 -1.6093 1.00000 276 -1.5978 1.00000 277 -1.5931 1.00000 278 -1.5895 1.00000 279 -1.5699 1.00000 280 -1.5502 1.00000 281 -1.5486 1.00000 282 -1.5400 1.00000 283 -1.5364 1.00000 284 -1.5344 1.00000 285 -1.5322 1.00000 286 -1.5271 1.00000 287 -1.4233 1.00000 288 -1.4034 1.00000 289 -1.4030 1.00000 290 -1.3899 1.00000 291 -1.3873 1.00000 292 -1.3837 1.00000 293 -1.3814 1.00000 294 -1.3528 1.00000 295 -1.2863 1.00000 296 -1.2819 1.00000 297 -1.2698 1.00000 298 -1.0948 1.00000 299 -1.0896 1.00000 300 -1.0631 1.00000 301 -0.8931 1.00000 302 -0.8841 1.00000 303 -0.8630 1.00000 304 -0.8568 1.00000 305 -0.8541 1.00000 306 -0.8506 1.00000 307 -0.8088 1.00000 308 -0.8066 1.00000 309 -0.7736 1.00000 310 -0.6689 1.00000 311 -0.6621 1.00000 312 -0.6586 1.00000 313 -0.6532 1.00000 314 -0.6504 1.00000 315 -0.5858 1.00000 316 -0.5577 1.00000 317 -0.5484 1.00000 318 -0.4850 1.00002 319 -0.4604 1.00031 320 -0.4583 1.00038 321 -0.4508 1.00079 322 -0.3538 0.93942 323 -0.3438 0.83804 324 -0.2991 0.15861 325 -0.2962 0.12562 326 -0.2821 0.01308 327 -0.2807 0.00582 328 -0.2792 -0.00106 329 -0.2768 -0.01035 330 -0.2765 -0.01148 331 -0.2732 -0.02135 332 -0.2707 -0.02676 333 -0.2700 -0.02811 334 -0.2687 -0.03001 335 -0.2505 -0.03095 336 -0.2335 -0.01596 337 -0.2306 -0.01371 338 -0.2280 -0.01187 339 -0.0806 -0.00000 340 -0.0770 -0.00000 341 -0.0642 -0.00000 342 -0.0562 -0.00000 343 -0.0542 -0.00000 344 -0.0513 -0.00000 345 -0.0475 -0.00000 346 -0.0473 -0.00000 347 -0.0290 -0.00000 348 -0.0275 -0.00000 349 -0.0234 -0.00000 350 -0.0196 -0.00000 351 -0.0171 -0.00000 352 -0.0145 -0.00000 353 0.1184 -0.00000 354 0.2400 -0.00000 355 0.2423 -0.00000 356 0.2464 -0.00000 357 0.2679 -0.00000 358 0.2697 -0.00000 359 0.2804 -0.00000 360 0.3820 -0.00000 361 0.6157 -0.00000 362 0.6200 -0.00000 363 0.6730 -0.00000 364 1.7300 0.00000 365 1.7311 0.00000 366 1.7329 0.00000 367 1.7352 0.00000 368 1.7364 0.00000 369 1.7371 0.00000 370 1.9504 0.00000 371 2.0171 0.00000 372 2.0461 0.00000 373 2.0547 0.00000 374 2.0682 0.00000 375 2.0716 0.00000 376 2.0807 0.00000 377 2.0855 0.00000 378 2.2059 0.00000 379 2.2496 0.00000 380 2.2532 0.00000 381 2.2625 0.00000 382 2.2693 0.00000 383 2.2751 0.00000 384 2.3035 0.00000 385 2.4008 0.00000 386 2.4031 0.00000 387 2.4373 0.00000 388 2.4874 0.00000 389 2.7489 0.00000 390 2.7554 0.00000 391 2.7610 0.00000 392 3.3557 0.00000 393 3.3804 0.00000 394 3.3850 0.00000 395 3.3924 0.00000 396 3.4077 0.00000 397 3.4935 0.00000 398 4.0923 0.00000 399 4.1850 0.00000 400 4.2633 0.00000 401 4.3642 0.00000 402 4.3896 0.00000 403 4.4571 0.00000 404 4.6654 0.00000 405 5.1608 0.00000 406 5.2043 0.00000 407 5.2079 0.00000 408 5.2272 0.00000 409 5.2575 0.00000 410 5.2659 0.00000 411 5.2879 0.00000 412 5.3534 0.00000 413 5.4666 0.00000 414 5.6274 0.00000 415 5.6513 0.00000 416 5.7408 0.00000 417 5.7468 0.00000 418 5.7730 0.00000 419 5.8040 0.00000 420 5.9218 0.00000 421 5.9936 0.00000 422 6.0661 0.00000 423 6.0933 0.00000 424 6.2128 0.00000 425 6.2503 0.00000 426 6.3044 0.00000 427 6.3235 0.00000 428 6.3804 0.00000 429 6.4200 0.00000 430 6.5717 0.00000 431 6.7531 0.00000 432 6.8555 0.00000 433 6.8787 0.00000 434 6.9827 0.00000 435 7.0637 0.00000 436 7.2097 0.00000 437 7.3427 0.00000 438 7.4836 0.00000 439 7.4925 0.00000 440 7.5021 0.00000 441 7.5223 0.00000 442 7.5845 0.00000 443 7.6595 0.00000 444 8.6014 0.00000 445 8.7000 0.00000 446 8.7290 0.00000 447 8.8280 0.00000 448 8.8465 0.00000 k-point 2 : 0.3333 -0.0000 0.0000 band No. band energies occupation 1 -23.1935 1.00000 2 -22.5340 1.00000 3 -21.6764 1.00000 4 -20.4352 1.00000 5 -10.4246 1.00000 6 -10.1881 1.00000 7 -9.7078 1.00000 8 -9.6892 1.00000 9 -9.0248 1.00000 10 -8.4170 1.00000 11 -8.4140 1.00000 12 -8.3568 1.00000 13 -7.8113 1.00000 14 -7.6997 1.00000 15 -7.5258 1.00000 16 -7.5233 1.00000 17 -7.3946 1.00000 18 -7.2316 1.00000 19 -7.2182 1.00000 20 -7.1886 1.00000 21 -7.1864 1.00000 22 -7.1831 1.00000 23 -7.0306 1.00000 24 -7.0068 1.00000 25 -6.9574 1.00000 26 -6.9324 1.00000 27 -6.8479 1.00000 28 -6.8441 1.00000 29 -6.8066 1.00000 30 -6.7832 1.00000 31 -6.7758 1.00000 32 -6.6848 1.00000 33 -6.6738 1.00000 34 -6.6400 1.00000 35 -6.5664 1.00000 36 -6.5617 1.00000 37 -6.5480 1.00000 38 -6.4583 1.00000 39 -6.4460 1.00000 40 -6.4425 1.00000 41 -6.4236 1.00000 42 -6.4186 1.00000 43 -6.3213 1.00000 44 -6.3151 1.00000 45 -6.2982 1.00000 46 -6.2656 1.00000 47 -6.2055 1.00000 48 -6.2036 1.00000 49 -6.1628 1.00000 50 -6.1385 1.00000 51 -6.1303 1.00000 52 -6.1098 1.00000 53 -6.1019 1.00000 54 -6.0945 1.00000 55 -6.0921 1.00000 56 -6.0685 1.00000 57 -6.0601 1.00000 58 -6.0485 1.00000 59 -6.0455 1.00000 60 -6.0374 1.00000 61 -6.0331 1.00000 62 -6.0299 1.00000 63 -6.0279 1.00000 64 -6.0022 1.00000 65 -5.9553 1.00000 66 -5.9513 1.00000 67 -5.8864 1.00000 68 -5.8735 1.00000 69 -5.8393 1.00000 70 -5.8126 1.00000 71 -5.7784 1.00000 72 -5.7493 1.00000 73 -5.7051 1.00000 74 -5.6981 1.00000 75 -5.6968 1.00000 76 -5.6513 1.00000 77 -5.6158 1.00000 78 -5.6085 1.00000 79 -5.5000 1.00000 80 -5.4968 1.00000 81 -5.3916 1.00000 82 -5.3848 1.00000 83 -5.3354 1.00000 84 -5.3284 1.00000 85 -5.3010 1.00000 86 -5.2790 1.00000 87 -5.2658 1.00000 88 -5.1754 1.00000 89 -5.1700 1.00000 90 -5.1572 1.00000 91 -5.1524 1.00000 92 -5.1173 1.00000 93 -5.0963 1.00000 94 -5.0922 1.00000 95 -5.0826 1.00000 96 -5.0455 1.00000 97 -4.9942 1.00000 98 -4.9820 1.00000 99 -4.9500 1.00000 100 -4.9208 1.00000 101 -4.8923 1.00000 102 -4.8773 1.00000 103 -4.8638 1.00000 104 -4.8394 1.00000 105 -4.8320 1.00000 106 -4.8175 1.00000 107 -4.8071 1.00000 108 -4.7716 1.00000 109 -4.7141 1.00000 110 -4.7044 1.00000 111 -4.6835 1.00000 112 -4.6629 1.00000 113 -4.6488 1.00000 114 -4.6350 1.00000 115 -4.5941 1.00000 116 -4.5817 1.00000 117 -4.5496 1.00000 118 -4.4578 1.00000 119 -4.4532 1.00000 120 -4.4312 1.00000 121 -4.4158 1.00000 122 -4.4062 1.00000 123 -4.3383 1.00000 124 -4.3333 1.00000 125 -4.3005 1.00000 126 -4.2496 1.00000 127 -4.2482 1.00000 128 -4.2434 1.00000 129 -4.2386 1.00000 130 -4.2194 1.00000 131 -4.1994 1.00000 132 -4.1466 1.00000 133 -4.1413 1.00000 134 -4.1400 1.00000 135 -4.1302 1.00000 136 -4.1201 1.00000 137 -4.0863 1.00000 138 -4.0843 1.00000 139 -4.0713 1.00000 140 -4.0485 1.00000 141 -4.0439 1.00000 142 -4.0142 1.00000 143 -4.0116 1.00000 144 -3.9817 1.00000 145 -3.9579 1.00000 146 -3.9355 1.00000 147 -3.8613 1.00000 148 -3.8478 1.00000 149 -3.8389 1.00000 150 -3.8335 1.00000 151 -3.8240 1.00000 152 -3.8214 1.00000 153 -3.8008 1.00000 154 -3.7605 1.00000 155 -3.7521 1.00000 156 -3.7279 1.00000 157 -3.7100 1.00000 158 -3.7043 1.00000 159 -3.6886 1.00000 160 -3.6814 1.00000 161 -3.6452 1.00000 162 -3.6409 1.00000 163 -3.6368 1.00000 164 -3.6237 1.00000 165 -3.6199 1.00000 166 -3.6081 1.00000 167 -3.5850 1.00000 168 -3.5778 1.00000 169 -3.5739 1.00000 170 -3.5270 1.00000 171 -3.5200 1.00000 172 -3.5033 1.00000 173 -3.4892 1.00000 174 -3.4842 1.00000 175 -3.4760 1.00000 176 -3.4541 1.00000 177 -3.4485 1.00000 178 -3.4378 1.00000 179 -3.4336 1.00000 180 -3.4284 1.00000 181 -3.3752 1.00000 182 -3.3635 1.00000 183 -3.3402 1.00000 184 -3.3296 1.00000 185 -3.3194 1.00000 186 -3.3091 1.00000 187 -3.3024 1.00000 188 -3.2959 1.00000 189 -3.2858 1.00000 190 -3.2831 1.00000 191 -3.2733 1.00000 192 -3.2641 1.00000 193 -3.2484 1.00000 194 -3.2458 1.00000 195 -3.2315 1.00000 196 -3.2199 1.00000 197 -3.1900 1.00000 198 -3.1719 1.00000 199 -3.1595 1.00000 200 -3.0889 1.00000 201 -3.0698 1.00000 202 -3.0512 1.00000 203 -2.9932 1.00000 204 -2.9845 1.00000 205 -2.9746 1.00000 206 -2.9690 1.00000 207 -2.9590 1.00000 208 -2.9443 1.00000 209 -2.8732 1.00000 210 -2.8556 1.00000 211 -2.8516 1.00000 212 -2.8448 1.00000 213 -2.8377 1.00000 214 -2.7018 1.00000 215 -2.6927 1.00000 216 -2.6873 1.00000 217 -2.6824 1.00000 218 -2.6712 1.00000 219 -2.6615 1.00000 220 -2.6401 1.00000 221 -2.5295 1.00000 222 -2.5209 1.00000 223 -2.5161 1.00000 224 -2.5116 1.00000 225 -2.5052 1.00000 226 -2.5008 1.00000 227 -2.4968 1.00000 228 -2.4926 1.00000 229 -2.4905 1.00000 230 -2.4837 1.00000 231 -2.4759 1.00000 232 -2.4540 1.00000 233 -2.4230 1.00000 234 -2.4161 1.00000 235 -2.4042 1.00000 236 -2.3970 1.00000 237 -2.3169 1.00000 238 -2.3103 1.00000 239 -2.3008 1.00000 240 -2.2921 1.00000 241 -2.2575 1.00000 242 -2.2334 1.00000 243 -2.2284 1.00000 244 -2.1709 1.00000 245 -2.1232 1.00000 246 -2.1031 1.00000 247 -2.0997 1.00000 248 -2.0610 1.00000 249 -2.0471 1.00000 250 -2.0284 1.00000 251 -2.0226 1.00000 252 -1.9326 1.00000 253 -1.9243 1.00000 254 -1.9161 1.00000 255 -1.9045 1.00000 256 -1.8482 1.00000 257 -1.8411 1.00000 258 -1.7751 1.00000 259 -1.7256 1.00000 260 -1.7210 1.00000 261 -1.7138 1.00000 262 -1.7047 1.00000 263 -1.6934 1.00000 264 -1.6847 1.00000 265 -1.6691 1.00000 266 -1.6480 1.00000 267 -1.5805 1.00000 268 -1.5491 1.00000 269 -1.5341 1.00000 270 -1.5294 1.00000 271 -1.5270 1.00000 272 -1.5122 1.00000 273 -1.4989 1.00000 274 -1.4652 1.00000 275 -1.4554 1.00000 276 -1.4400 1.00000 277 -1.4323 1.00000 278 -1.4272 1.00000 279 -1.4227 1.00000 280 -1.4159 1.00000 281 -1.3973 1.00000 282 -1.3878 1.00000 283 -1.3727 1.00000 284 -1.3601 1.00000 285 -1.3353 1.00000 286 -1.3195 1.00000 287 -1.3085 1.00000 288 -1.2685 1.00000 289 -1.2535 1.00000 290 -1.2393 1.00000 291 -1.2347 1.00000 292 -1.1812 1.00000 293 -1.1746 1.00000 294 -1.1690 1.00000 295 -1.1669 1.00000 296 -1.1414 1.00000 297 -1.1090 1.00000 298 -1.0109 1.00000 299 -0.9963 1.00000 300 -0.9737 1.00000 301 -0.9611 1.00000 302 -0.9489 1.00000 303 -0.9423 1.00000 304 -0.9237 1.00000 305 -0.8974 1.00000 306 -0.8765 1.00000 307 -0.8380 1.00000 308 -0.8340 1.00000 309 -0.8123 1.00000 310 -0.7699 1.00000 311 -0.7601 1.00000 312 -0.7581 1.00000 313 -0.7353 1.00000 314 -0.7082 1.00000 315 -0.6894 1.00000 316 -0.6868 1.00000 317 -0.6436 1.00000 318 -0.6378 1.00000 319 -0.6298 1.00000 320 -0.6243 1.00000 321 -0.5781 1.00000 322 -0.5735 1.00000 323 -0.5408 1.00000 324 -0.5299 1.00000 325 -0.5115 1.00000 326 -0.5065 1.00000 327 -0.5032 1.00000 328 -0.4984 1.00000 329 -0.4897 1.00001 330 -0.4618 1.00027 331 -0.4576 1.00041 332 -0.4513 1.00075 333 -0.4490 1.00093 334 -0.4302 1.00441 335 -0.4270 1.00555 336 -0.3782 1.03402 337 -0.3419 0.81543 338 -0.3187 0.45105 339 -0.3096 0.30355 340 -0.2972 0.13700 341 -0.2575 -0.03501 342 -0.2529 -0.03271 343 -0.2470 -0.02805 344 -0.2456 -0.02683 345 -0.2360 -0.01805 346 -0.2324 -0.01510 347 -0.2156 -0.00534 348 -0.2147 -0.00499 349 -0.0893 -0.00000 350 -0.0646 -0.00000 351 -0.0552 -0.00000 352 -0.0164 -0.00000 353 -0.0073 -0.00000 354 0.0079 -0.00000 355 0.0142 -0.00000 356 0.0220 -0.00000 357 0.2190 -0.00000 358 0.3270 -0.00000 359 0.3442 -0.00000 360 0.3471 -0.00000 361 0.4570 -0.00000 362 0.5044 -0.00000 363 0.5160 -0.00000 364 0.5249 -0.00000 365 0.6275 -0.00000 366 1.1662 0.00000 367 1.2741 0.00000 368 1.2820 0.00000 369 1.3555 0.00000 370 1.4685 0.00000 371 1.5622 0.00000 372 1.6115 0.00000 373 1.6496 0.00000 374 1.6518 0.00000 375 1.7488 0.00000 376 1.8575 0.00000 377 1.9700 0.00000 378 1.9828 0.00000 379 2.1488 0.00000 380 2.1604 0.00000 381 2.3902 0.00000 382 2.6407 0.00000 383 2.6608 0.00000 384 2.6784 0.00000 385 2.7138 0.00000 386 2.8641 0.00000 387 2.9865 0.00000 388 3.1940 0.00000 389 3.1957 0.00000 390 3.2355 0.00000 391 3.2589 0.00000 392 3.6652 0.00000 393 3.7055 0.00000 394 3.7918 0.00000 395 3.8569 0.00000 396 3.9301 0.00000 397 3.9743 0.00000 398 4.0021 0.00000 399 4.1171 0.00000 400 4.1380 0.00000 401 4.5927 0.00000 402 4.9093 0.00000 403 4.9286 0.00000 404 4.9565 0.00000 405 5.0991 0.00000 406 5.1460 0.00000 407 5.2077 0.00000 408 5.2550 0.00000 409 5.3234 0.00000 410 5.3510 0.00000 411 5.3710 0.00000 412 5.4374 0.00000 413 5.6012 0.00000 414 5.6376 0.00000 415 5.6791 0.00000 416 5.7812 0.00000 417 5.8200 0.00000 418 5.8369 0.00000 419 5.8558 0.00000 420 5.8644 0.00000 421 5.8692 0.00000 422 5.8801 0.00000 423 5.9291 0.00000 424 5.9757 0.00000 425 6.0044 0.00000 426 6.1078 0.00000 427 6.2434 0.00000 428 6.2778 0.00000 429 6.4053 0.00000 430 6.4556 0.00000 431 6.5067 0.00000 432 6.5898 0.00000 433 6.6130 0.00000 434 6.6291 0.00000 435 6.6541 0.00000 436 6.6734 0.00000 437 6.6804 0.00000 438 6.7172 0.00000 439 6.7768 0.00000 440 6.8070 0.00000 441 6.8200 0.00000 442 6.9169 0.00000 443 7.0527 0.00000 444 7.1611 0.00000 445 7.2136 0.00000 446 7.2885 0.00000 447 7.5116 0.00000 448 7.6548 0.00000 k-point 3 : 0.3333 0.3333 0.0000 band No. band energies occupation 1 -23.1936 1.00000 2 -22.5340 1.00000 3 -21.6764 1.00000 4 -20.4353 1.00000 5 -10.4247 1.00000 6 -10.1880 1.00000 7 -9.7062 1.00000 8 -9.6907 1.00000 9 -9.0251 1.00000 10 -8.4174 1.00000 11 -8.4132 1.00000 12 -8.3568 1.00000 13 -7.8090 1.00000 14 -7.7036 1.00000 15 -7.5254 1.00000 16 -7.5226 1.00000 17 -7.3967 1.00000 18 -7.2311 1.00000 19 -7.2177 1.00000 20 -7.1897 1.00000 21 -7.1852 1.00000 22 -7.1844 1.00000 23 -7.0271 1.00000 24 -7.0063 1.00000 25 -6.9581 1.00000 26 -6.9327 1.00000 27 -6.8483 1.00000 28 -6.8437 1.00000 29 -6.8061 1.00000 30 -6.7828 1.00000 31 -6.7754 1.00000 32 -6.6854 1.00000 33 -6.6747 1.00000 34 -6.6408 1.00000 35 -6.5669 1.00000 36 -6.5615 1.00000 37 -6.5508 1.00000 38 -6.4589 1.00000 39 -6.4462 1.00000 40 -6.4422 1.00000 41 -6.4243 1.00000 42 -6.4175 1.00000 43 -6.3233 1.00000 44 -6.3147 1.00000 45 -6.2984 1.00000 46 -6.2653 1.00000 47 -6.2042 1.00000 48 -6.2006 1.00000 49 -6.1605 1.00000 50 -6.1369 1.00000 51 -6.1319 1.00000 52 -6.1095 1.00000 53 -6.1021 1.00000 54 -6.0946 1.00000 55 -6.0929 1.00000 56 -6.0696 1.00000 57 -6.0615 1.00000 58 -6.0450 1.00000 59 -6.0434 1.00000 60 -6.0369 1.00000 61 -6.0324 1.00000 62 -6.0299 1.00000 63 -6.0262 1.00000 64 -6.0017 1.00000 65 -5.9562 1.00000 66 -5.9516 1.00000 67 -5.8885 1.00000 68 -5.8741 1.00000 69 -5.8416 1.00000 70 -5.8124 1.00000 71 -5.7775 1.00000 72 -5.7490 1.00000 73 -5.7049 1.00000 74 -5.6976 1.00000 75 -5.6945 1.00000 76 -5.6501 1.00000 77 -5.6176 1.00000 78 -5.6095 1.00000 79 -5.5011 1.00000 80 -5.4972 1.00000 81 -5.3900 1.00000 82 -5.3866 1.00000 83 -5.3325 1.00000 84 -5.3283 1.00000 85 -5.2951 1.00000 86 -5.2792 1.00000 87 -5.2738 1.00000 88 -5.1757 1.00000 89 -5.1704 1.00000 90 -5.1580 1.00000 91 -5.1517 1.00000 92 -5.1070 1.00000 93 -5.0973 1.00000 94 -5.0840 1.00000 95 -5.0821 1.00000 96 -5.0672 1.00000 97 -4.9880 1.00000 98 -4.9809 1.00000 99 -4.9423 1.00000 100 -4.9214 1.00000 101 -4.9114 1.00000 102 -4.8799 1.00000 103 -4.8587 1.00000 104 -4.8375 1.00000 105 -4.8348 1.00000 106 -4.8214 1.00000 107 -4.8081 1.00000 108 -4.7500 1.00000 109 -4.7100 1.00000 110 -4.7065 1.00000 111 -4.6836 1.00000 112 -4.6720 1.00000 113 -4.6536 1.00000 114 -4.6326 1.00000 115 -4.5961 1.00000 116 -4.5847 1.00000 117 -4.5522 1.00000 118 -4.4579 1.00000 119 -4.4528 1.00000 120 -4.4412 1.00000 121 -4.4155 1.00000 122 -4.4009 1.00000 123 -4.3406 1.00000 124 -4.3281 1.00000 125 -4.2954 1.00000 126 -4.2520 1.00000 127 -4.2460 1.00000 128 -4.2410 1.00000 129 -4.2263 1.00000 130 -4.2193 1.00000 131 -4.2066 1.00000 132 -4.1474 1.00000 133 -4.1413 1.00000 134 -4.1368 1.00000 135 -4.1358 1.00000 136 -4.1171 1.00000 137 -4.0865 1.00000 138 -4.0811 1.00000 139 -4.0704 1.00000 140 -4.0552 1.00000 141 -4.0376 1.00000 142 -4.0167 1.00000 143 -4.0080 1.00000 144 -3.9722 1.00000 145 -3.9545 1.00000 146 -3.9458 1.00000 147 -3.8591 1.00000 148 -3.8486 1.00000 149 -3.8368 1.00000 150 -3.8336 1.00000 151 -3.8242 1.00000 152 -3.8223 1.00000 153 -3.7985 1.00000 154 -3.7586 1.00000 155 -3.7523 1.00000 156 -3.7288 1.00000 157 -3.7108 1.00000 158 -3.7059 1.00000 159 -3.6889 1.00000 160 -3.6813 1.00000 161 -3.6489 1.00000 162 -3.6424 1.00000 163 -3.6380 1.00000 164 -3.6263 1.00000 165 -3.6195 1.00000 166 -3.6096 1.00000 167 -3.5897 1.00000 168 -3.5825 1.00000 169 -3.5777 1.00000 170 -3.5273 1.00000 171 -3.5211 1.00000 172 -3.4991 1.00000 173 -3.4930 1.00000 174 -3.4849 1.00000 175 -3.4800 1.00000 176 -3.4565 1.00000 177 -3.4550 1.00000 178 -3.4396 1.00000 179 -3.4361 1.00000 180 -3.4295 1.00000 181 -3.3737 1.00000 182 -3.3620 1.00000 183 -3.3408 1.00000 184 -3.3268 1.00000 185 -3.3227 1.00000 186 -3.3089 1.00000 187 -3.3008 1.00000 188 -3.2957 1.00000 189 -3.2853 1.00000 190 -3.2774 1.00000 191 -3.2702 1.00000 192 -3.2580 1.00000 193 -3.2490 1.00000 194 -3.2423 1.00000 195 -3.2341 1.00000 196 -3.2225 1.00000 197 -3.1862 1.00000 198 -3.1719 1.00000 199 -3.1618 1.00000 200 -3.0833 1.00000 201 -3.0677 1.00000 202 -3.0615 1.00000 203 -2.9950 1.00000 204 -2.9822 1.00000 205 -2.9782 1.00000 206 -2.9682 1.00000 207 -2.9619 1.00000 208 -2.9352 1.00000 209 -2.8729 1.00000 210 -2.8558 1.00000 211 -2.8489 1.00000 212 -2.8424 1.00000 213 -2.8340 1.00000 214 -2.7024 1.00000 215 -2.6967 1.00000 216 -2.6872 1.00000 217 -2.6819 1.00000 218 -2.6729 1.00000 219 -2.6675 1.00000 220 -2.6383 1.00000 221 -2.5304 1.00000 222 -2.5217 1.00000 223 -2.5180 1.00000 224 -2.5118 1.00000 225 -2.5042 1.00000 226 -2.4999 1.00000 227 -2.4970 1.00000 228 -2.4951 1.00000 229 -2.4927 1.00000 230 -2.4901 1.00000 231 -2.4682 1.00000 232 -2.4555 1.00000 233 -2.4258 1.00000 234 -2.4135 1.00000 235 -2.4044 1.00000 236 -2.3950 1.00000 237 -2.3121 1.00000 238 -2.3072 1.00000 239 -2.3031 1.00000 240 -2.3014 1.00000 241 -2.2524 1.00000 242 -2.2327 1.00000 243 -2.2187 1.00000 244 -2.1661 1.00000 245 -2.1243 1.00000 246 -2.1067 1.00000 247 -2.1020 1.00000 248 -2.0571 1.00000 249 -2.0477 1.00000 250 -2.0264 1.00000 251 -2.0226 1.00000 252 -1.9297 1.00000 253 -1.9246 1.00000 254 -1.9225 1.00000 255 -1.9045 1.00000 256 -1.8454 1.00000 257 -1.8413 1.00000 258 -1.7735 1.00000 259 -1.7322 1.00000 260 -1.7203 1.00000 261 -1.7105 1.00000 262 -1.7072 1.00000 263 -1.6922 1.00000 264 -1.6846 1.00000 265 -1.6650 1.00000 266 -1.6487 1.00000 267 -1.5828 1.00000 268 -1.5514 1.00000 269 -1.5348 1.00000 270 -1.5297 1.00000 271 -1.5231 1.00000 272 -1.5152 1.00000 273 -1.4944 1.00000 274 -1.4641 1.00000 275 -1.4541 1.00000 276 -1.4432 1.00000 277 -1.4347 1.00000 278 -1.4293 1.00000 279 -1.4223 1.00000 280 -1.4142 1.00000 281 -1.3965 1.00000 282 -1.3905 1.00000 283 -1.3746 1.00000 284 -1.3590 1.00000 285 -1.3364 1.00000 286 -1.3170 1.00000 287 -1.3109 1.00000 288 -1.2698 1.00000 289 -1.2493 1.00000 290 -1.2396 1.00000 291 -1.2337 1.00000 292 -1.1785 1.00000 293 -1.1752 1.00000 294 -1.1689 1.00000 295 -1.1669 1.00000 296 -1.1417 1.00000 297 -1.1107 1.00000 298 -1.0099 1.00000 299 -0.9969 1.00000 300 -0.9704 1.00000 301 -0.9619 1.00000 302 -0.9473 1.00000 303 -0.9437 1.00000 304 -0.9250 1.00000 305 -0.8991 1.00000 306 -0.8744 1.00000 307 -0.8425 1.00000 308 -0.8353 1.00000 309 -0.8115 1.00000 310 -0.7711 1.00000 311 -0.7592 1.00000 312 -0.7578 1.00000 313 -0.7344 1.00000 314 -0.7087 1.00000 315 -0.6903 1.00000 316 -0.6847 1.00000 317 -0.6424 1.00000 318 -0.6382 1.00000 319 -0.6297 1.00000 320 -0.6265 1.00000 321 -0.5787 1.00000 322 -0.5726 1.00000 323 -0.5402 1.00000 324 -0.5335 1.00000 325 -0.5113 1.00000 326 -0.5071 1.00000 327 -0.5019 1.00000 328 -0.4996 1.00000 329 -0.4900 1.00001 330 -0.4599 1.00032 331 -0.4567 1.00045 332 -0.4526 1.00066 333 -0.4489 1.00094 334 -0.4290 1.00480 335 -0.4238 1.00692 336 -0.3771 1.03317 337 -0.3394 0.78217 338 -0.3164 0.41353 339 -0.3078 0.27688 340 -0.2951 0.11478 341 -0.2566 -0.03471 342 -0.2521 -0.03218 343 -0.2462 -0.02734 344 -0.2436 -0.02495 345 -0.2368 -0.01875 346 -0.2314 -0.01429 347 -0.2165 -0.00568 348 -0.2137 -0.00466 349 -0.0889 -0.00000 350 -0.0647 -0.00000 351 -0.0557 -0.00000 352 -0.0191 -0.00000 353 -0.0096 -0.00000 354 0.0062 -0.00000 355 0.0138 -0.00000 356 0.0214 -0.00000 357 0.2223 -0.00000 358 0.3278 -0.00000 359 0.3436 -0.00000 360 0.3475 -0.00000 361 0.4550 -0.00000 362 0.5052 -0.00000 363 0.5149 -0.00000 364 0.5278 -0.00000 365 0.6287 -0.00000 366 1.1632 0.00000 367 1.2743 0.00000 368 1.2823 0.00000 369 1.3610 0.00000 370 1.4638 0.00000 371 1.5599 0.00000 372 1.6075 0.00000 373 1.6496 0.00000 374 1.6514 0.00000 375 1.7460 0.00000 376 1.8648 0.00000 377 1.9706 0.00000 378 1.9790 0.00000 379 2.1506 0.00000 380 2.1565 0.00000 381 2.3883 0.00000 382 2.6417 0.00000 383 2.6635 0.00000 384 2.6686 0.00000 385 2.7214 0.00000 386 2.8707 0.00000 387 2.9662 0.00000 388 3.1946 0.00000 389 3.1960 0.00000 390 3.2337 0.00000 391 3.2618 0.00000 392 3.6592 0.00000 393 3.7043 0.00000 394 3.8200 0.00000 395 3.8549 0.00000 396 3.9156 0.00000 397 3.9731 0.00000 398 4.0180 0.00000 399 4.1197 0.00000 400 4.1339 0.00000 401 4.5550 0.00000 402 4.9232 0.00000 403 4.9282 0.00000 404 4.9953 0.00000 405 5.1074 0.00000 406 5.1306 0.00000 407 5.1389 0.00000 408 5.2841 0.00000 409 5.3377 0.00000 410 5.3460 0.00000 411 5.4092 0.00000 412 5.4448 0.00000 413 5.6050 0.00000 414 5.6307 0.00000 415 5.6964 0.00000 416 5.7493 0.00000 417 5.8143 0.00000 418 5.8534 0.00000 419 5.8602 0.00000 420 5.8675 0.00000 421 5.8745 0.00000 422 5.8932 0.00000 423 5.9283 0.00000 424 5.9882 0.00000 425 6.0187 0.00000 426 6.0868 0.00000 427 6.2265 0.00000 428 6.3102 0.00000 429 6.3735 0.00000 430 6.4201 0.00000 431 6.4983 0.00000 432 6.5214 0.00000 433 6.6083 0.00000 434 6.6417 0.00000 435 6.6588 0.00000 436 6.6715 0.00000 437 6.7013 0.00000 438 6.7270 0.00000 439 6.7724 0.00000 440 6.7969 0.00000 441 6.8406 0.00000 442 6.8838 0.00000 443 7.0390 0.00000 444 7.1267 0.00000 445 7.1917 0.00000 446 7.2796 0.00000 447 7.3844 0.00000 448 8.4949 0.00000 k-point 4 : 0.0000 0.3333 0.0000 band No. band energies occupation 1 -23.1936 1.00000 2 -22.5340 1.00000 3 -21.6764 1.00000 4 -20.4353 1.00000 5 -10.4247 1.00000 6 -10.1881 1.00000 7 -9.7066 1.00000 8 -9.6905 1.00000 9 -9.0256 1.00000 10 -8.4153 1.00000 11 -8.4133 1.00000 12 -8.3573 1.00000 13 -7.8131 1.00000 14 -7.6983 1.00000 15 -7.5253 1.00000 16 -7.5215 1.00000 17 -7.3979 1.00000 18 -7.2318 1.00000 19 -7.2177 1.00000 20 -7.1893 1.00000 21 -7.1875 1.00000 22 -7.1848 1.00000 23 -7.0362 1.00000 24 -7.0034 1.00000 25 -6.9565 1.00000 26 -6.9321 1.00000 27 -6.8468 1.00000 28 -6.8454 1.00000 29 -6.8066 1.00000 30 -6.7812 1.00000 31 -6.7724 1.00000 32 -6.6861 1.00000 33 -6.6764 1.00000 34 -6.6399 1.00000 35 -6.5643 1.00000 36 -6.5624 1.00000 37 -6.5494 1.00000 38 -6.4547 1.00000 39 -6.4470 1.00000 40 -6.4447 1.00000 41 -6.4251 1.00000 42 -6.4220 1.00000 43 -6.3201 1.00000 44 -6.3178 1.00000 45 -6.2979 1.00000 46 -6.2645 1.00000 47 -6.2075 1.00000 48 -6.2007 1.00000 49 -6.1591 1.00000 50 -6.1341 1.00000 51 -6.1270 1.00000 52 -6.1074 1.00000 53 -6.1004 1.00000 54 -6.0946 1.00000 55 -6.0914 1.00000 56 -6.0664 1.00000 57 -6.0628 1.00000 58 -6.0500 1.00000 59 -6.0431 1.00000 60 -6.0373 1.00000 61 -6.0319 1.00000 62 -6.0291 1.00000 63 -6.0269 1.00000 64 -6.0009 1.00000 65 -5.9554 1.00000 66 -5.9511 1.00000 67 -5.8875 1.00000 68 -5.8730 1.00000 69 -5.8427 1.00000 70 -5.8155 1.00000 71 -5.7781 1.00000 72 -5.7462 1.00000 73 -5.7032 1.00000 74 -5.6981 1.00000 75 -5.6945 1.00000 76 -5.6491 1.00000 77 -5.6193 1.00000 78 -5.6113 1.00000 79 -5.4975 1.00000 80 -5.4955 1.00000 81 -5.3902 1.00000 82 -5.3850 1.00000 83 -5.3446 1.00000 84 -5.3322 1.00000 85 -5.2973 1.00000 86 -5.2799 1.00000 87 -5.2656 1.00000 88 -5.1820 1.00000 89 -5.1699 1.00000 90 -5.1605 1.00000 91 -5.1562 1.00000 92 -5.1115 1.00000 93 -5.1001 1.00000 94 -5.0891 1.00000 95 -5.0806 1.00000 96 -5.0450 1.00000 97 -5.0017 1.00000 98 -4.9854 1.00000 99 -4.9472 1.00000 100 -4.9234 1.00000 101 -4.8788 1.00000 102 -4.8681 1.00000 103 -4.8605 1.00000 104 -4.8367 1.00000 105 -4.8315 1.00000 106 -4.8164 1.00000 107 -4.8088 1.00000 108 -4.7737 1.00000 109 -4.7130 1.00000 110 -4.7043 1.00000 111 -4.6850 1.00000 112 -4.6815 1.00000 113 -4.6538 1.00000 114 -4.6316 1.00000 115 -4.5962 1.00000 116 -4.5783 1.00000 117 -4.5427 1.00000 118 -4.4622 1.00000 119 -4.4557 1.00000 120 -4.4506 1.00000 121 -4.4133 1.00000 122 -4.4014 1.00000 123 -4.3373 1.00000 124 -4.3249 1.00000 125 -4.2861 1.00000 126 -4.2516 1.00000 127 -4.2448 1.00000 128 -4.2389 1.00000 129 -4.2282 1.00000 130 -4.2206 1.00000 131 -4.2032 1.00000 132 -4.1425 1.00000 133 -4.1409 1.00000 134 -4.1316 1.00000 135 -4.1291 1.00000 136 -4.1231 1.00000 137 -4.0830 1.00000 138 -4.0775 1.00000 139 -4.0705 1.00000 140 -4.0583 1.00000 141 -4.0432 1.00000 142 -4.0211 1.00000 143 -4.0150 1.00000 144 -3.9817 1.00000 145 -3.9621 1.00000 146 -3.9429 1.00000 147 -3.8588 1.00000 148 -3.8447 1.00000 149 -3.8380 1.00000 150 -3.8317 1.00000 151 -3.8233 1.00000 152 -3.8202 1.00000 153 -3.7987 1.00000 154 -3.7513 1.00000 155 -3.7495 1.00000 156 -3.7293 1.00000 157 -3.7152 1.00000 158 -3.7109 1.00000 159 -3.6881 1.00000 160 -3.6789 1.00000 161 -3.6537 1.00000 162 -3.6447 1.00000 163 -3.6400 1.00000 164 -3.6296 1.00000 165 -3.6220 1.00000 166 -3.6131 1.00000 167 -3.5982 1.00000 168 -3.5873 1.00000 169 -3.5775 1.00000 170 -3.5314 1.00000 171 -3.5251 1.00000 172 -3.5028 1.00000 173 -3.4948 1.00000 174 -3.4843 1.00000 175 -3.4779 1.00000 176 -3.4620 1.00000 177 -3.4570 1.00000 178 -3.4422 1.00000 179 -3.4377 1.00000 180 -3.4294 1.00000 181 -3.3733 1.00000 182 -3.3649 1.00000 183 -3.3422 1.00000 184 -3.3224 1.00000 185 -3.3176 1.00000 186 -3.3084 1.00000 187 -3.3003 1.00000 188 -3.2888 1.00000 189 -3.2830 1.00000 190 -3.2797 1.00000 191 -3.2597 1.00000 192 -3.2514 1.00000 193 -3.2443 1.00000 194 -3.2423 1.00000 195 -3.2307 1.00000 196 -3.2204 1.00000 197 -3.1945 1.00000 198 -3.1712 1.00000 199 -3.1591 1.00000 200 -3.0735 1.00000 201 -3.0715 1.00000 202 -3.0568 1.00000 203 -2.9937 1.00000 204 -2.9856 1.00000 205 -2.9795 1.00000 206 -2.9654 1.00000 207 -2.9581 1.00000 208 -2.9445 1.00000 209 -2.8751 1.00000 210 -2.8569 1.00000 211 -2.8545 1.00000 212 -2.8472 1.00000 213 -2.8317 1.00000 214 -2.6993 1.00000 215 -2.6949 1.00000 216 -2.6870 1.00000 217 -2.6823 1.00000 218 -2.6784 1.00000 219 -2.6728 1.00000 220 -2.6270 1.00000 221 -2.5371 1.00000 222 -2.5229 1.00000 223 -2.5122 1.00000 224 -2.5110 1.00000 225 -2.5036 1.00000 226 -2.4997 1.00000 227 -2.4968 1.00000 228 -2.4946 1.00000 229 -2.4910 1.00000 230 -2.4888 1.00000 231 -2.4648 1.00000 232 -2.4562 1.00000 233 -2.4217 1.00000 234 -2.4122 1.00000 235 -2.4030 1.00000 236 -2.3931 1.00000 237 -2.3163 1.00000 238 -2.3098 1.00000 239 -2.3032 1.00000 240 -2.2995 1.00000 241 -2.2530 1.00000 242 -2.2280 1.00000 243 -2.2202 1.00000 244 -2.1673 1.00000 245 -2.1261 1.00000 246 -2.1070 1.00000 247 -2.0990 1.00000 248 -2.0486 1.00000 249 -2.0459 1.00000 250 -2.0337 1.00000 251 -2.0212 1.00000 252 -1.9301 1.00000 253 -1.9276 1.00000 254 -1.9181 1.00000 255 -1.9050 1.00000 256 -1.8448 1.00000 257 -1.8390 1.00000 258 -1.7675 1.00000 259 -1.7341 1.00000 260 -1.7250 1.00000 261 -1.7181 1.00000 262 -1.7029 1.00000 263 -1.6965 1.00000 264 -1.6832 1.00000 265 -1.6723 1.00000 266 -1.6488 1.00000 267 -1.5773 1.00000 268 -1.5443 1.00000 269 -1.5396 1.00000 270 -1.5264 1.00000 271 -1.5230 1.00000 272 -1.5197 1.00000 273 -1.5036 1.00000 274 -1.4605 1.00000 275 -1.4565 1.00000 276 -1.4405 1.00000 277 -1.4309 1.00000 278 -1.4247 1.00000 279 -1.4225 1.00000 280 -1.4137 1.00000 281 -1.3964 1.00000 282 -1.3912 1.00000 283 -1.3738 1.00000 284 -1.3572 1.00000 285 -1.3341 1.00000 286 -1.3193 1.00000 287 -1.3108 1.00000 288 -1.2724 1.00000 289 -1.2539 1.00000 290 -1.2383 1.00000 291 -1.2360 1.00000 292 -1.1771 1.00000 293 -1.1742 1.00000 294 -1.1687 1.00000 295 -1.1649 1.00000 296 -1.1417 1.00000 297 -1.1100 1.00000 298 -1.0092 1.00000 299 -0.9977 1.00000 300 -0.9785 1.00000 301 -0.9604 1.00000 302 -0.9469 1.00000 303 -0.9440 1.00000 304 -0.9166 1.00000 305 -0.8983 1.00000 306 -0.8771 1.00000 307 -0.8431 1.00000 308 -0.8326 1.00000 309 -0.8114 1.00000 310 -0.7708 1.00000 311 -0.7585 1.00000 312 -0.7576 1.00000 313 -0.7354 1.00000 314 -0.7096 1.00000 315 -0.6904 1.00000 316 -0.6876 1.00000 317 -0.6402 1.00000 318 -0.6368 1.00000 319 -0.6328 1.00000 320 -0.6281 1.00000 321 -0.5789 1.00000 322 -0.5733 1.00000 323 -0.5413 1.00000 324 -0.5321 1.00000 325 -0.5160 1.00000 326 -0.5083 1.00000 327 -0.5041 1.00000 328 -0.4988 1.00000 329 -0.4880 1.00001 330 -0.4597 1.00033 331 -0.4549 1.00053 332 -0.4508 1.00078 333 -0.4489 1.00094 334 -0.4280 1.00514 335 -0.4237 1.00696 336 -0.3791 1.03455 337 -0.3354 0.72547 338 -0.3141 0.37483 339 -0.3027 0.20518 340 -0.2974 0.13921 341 -0.2549 -0.03390 342 -0.2478 -0.02871 343 -0.2445 -0.02575 344 -0.2417 -0.02320 345 -0.2342 -0.01657 346 -0.2277 -0.01163 347 -0.2163 -0.00562 348 -0.2130 -0.00444 349 -0.0856 -0.00000 350 -0.0648 -0.00000 351 -0.0489 -0.00000 352 -0.0263 -0.00000 353 -0.0127 -0.00000 354 0.0016 -0.00000 355 0.0135 -0.00000 356 0.0162 -0.00000 357 0.2208 -0.00000 358 0.3329 -0.00000 359 0.3444 -0.00000 360 0.3472 -0.00000 361 0.4504 -0.00000 362 0.5001 -0.00000 363 0.5155 -0.00000 364 0.5262 -0.00000 365 0.6278 -0.00000 366 1.1651 0.00000 367 1.2788 0.00000 368 1.2820 0.00000 369 1.3516 0.00000 370 1.4605 0.00000 371 1.5566 0.00000 372 1.6160 0.00000 373 1.6487 0.00000 374 1.6512 0.00000 375 1.7437 0.00000 376 1.8713 0.00000 377 1.9692 0.00000 378 1.9748 0.00000 379 2.1487 0.00000 380 2.1556 0.00000 381 2.3874 0.00000 382 2.6438 0.00000 383 2.6574 0.00000 384 2.6835 0.00000 385 2.7091 0.00000 386 2.8496 0.00000 387 2.9906 0.00000 388 3.1951 0.00000 389 3.1977 0.00000 390 3.2300 0.00000 391 3.2609 0.00000 392 3.6592 0.00000 393 3.7192 0.00000 394 3.7906 0.00000 395 3.8414 0.00000 396 3.9378 0.00000 397 3.9718 0.00000 398 4.0010 0.00000 399 4.1139 0.00000 400 4.1479 0.00000 401 4.5789 0.00000 402 4.9141 0.00000 403 4.9307 0.00000 404 4.9812 0.00000 405 5.1037 0.00000 406 5.1456 0.00000 407 5.1872 0.00000 408 5.2745 0.00000 409 5.3316 0.00000 410 5.3617 0.00000 411 5.3777 0.00000 412 5.4459 0.00000 413 5.6042 0.00000 414 5.6430 0.00000 415 5.6884 0.00000 416 5.7245 0.00000 417 5.7994 0.00000 418 5.8462 0.00000 419 5.8590 0.00000 420 5.8681 0.00000 421 5.8747 0.00000 422 5.8865 0.00000 423 5.9101 0.00000 424 5.9800 0.00000 425 6.0002 0.00000 426 6.0834 0.00000 427 6.2075 0.00000 428 6.3237 0.00000 429 6.3851 0.00000 430 6.4292 0.00000 431 6.5206 0.00000 432 6.5609 0.00000 433 6.6058 0.00000 434 6.6237 0.00000 435 6.6592 0.00000 436 6.6734 0.00000 437 6.6802 0.00000 438 6.7483 0.00000 439 6.7838 0.00000 440 6.8024 0.00000 441 6.8369 0.00000 442 6.9855 0.00000 443 7.1883 0.00000 444 7.2744 0.00000 445 7.2970 0.00000 446 7.5064 0.00000 447 8.5321 0.00000 448 8.5970 0.00000 k-point 5 : -0.3333 0.3333 0.0000 band No. band energies occupation 1 -23.1936 1.00000 2 -22.5341 1.00000 3 -21.6765 1.00000 4 -20.4353 1.00000 5 -10.4247 1.00000 6 -10.1882 1.00000 7 -9.6931 1.00000 8 -9.2449 1.00000 9 -9.2421 1.00000 10 -9.2324 1.00000 11 -7.9541 1.00000 12 -7.9082 1.00000 13 -7.9033 1.00000 14 -7.7576 1.00000 15 -7.5493 1.00000 16 -7.5404 1.00000 17 -7.5341 1.00000 18 -7.1183 1.00000 19 -7.0724 1.00000 20 -7.0686 1.00000 21 -7.0645 1.00000 22 -7.0588 1.00000 23 -7.0513 1.00000 24 -6.9633 1.00000 25 -6.7865 1.00000 26 -6.7845 1.00000 27 -6.7768 1.00000 28 -6.7670 1.00000 29 -6.7602 1.00000 30 -6.7430 1.00000 31 -6.7083 1.00000 32 -6.7032 1.00000 33 -6.7015 1.00000 34 -6.6987 1.00000 35 -6.6965 1.00000 36 -6.6901 1.00000 37 -6.5698 1.00000 38 -6.5655 1.00000 39 -6.5605 1.00000 40 -6.5553 1.00000 41 -6.5487 1.00000 42 -6.5436 1.00000 43 -6.5062 1.00000 44 -6.5029 1.00000 45 -6.4941 1.00000 46 -6.2665 1.00000 47 -6.2628 1.00000 48 -6.2573 1.00000 49 -6.2550 1.00000 50 -6.2485 1.00000 51 -6.2418 1.00000 52 -6.1707 1.00000 53 -6.1287 1.00000 54 -6.1225 1.00000 55 -6.1218 1.00000 56 -6.0738 1.00000 57 -6.0694 1.00000 58 -6.0679 1.00000 59 -6.0661 1.00000 60 -6.0650 1.00000 61 -6.0635 1.00000 62 -6.0025 1.00000 63 -5.8452 1.00000 64 -5.7887 1.00000 65 -5.7748 1.00000 66 -5.7654 1.00000 67 -5.7604 1.00000 68 -5.7578 1.00000 69 -5.7568 1.00000 70 -5.7520 1.00000 71 -5.7493 1.00000 72 -5.7275 1.00000 73 -5.7125 1.00000 74 -5.7086 1.00000 75 -5.6738 1.00000 76 -5.6345 1.00000 77 -5.6323 1.00000 78 -5.6277 1.00000 79 -5.6034 1.00000 80 -5.6006 1.00000 81 -5.5939 1.00000 82 -5.5014 1.00000 83 -5.4984 1.00000 84 -5.4789 1.00000 85 -5.2889 1.00000 86 -5.2777 1.00000 87 -5.2710 1.00000 88 -5.1981 1.00000 89 -5.1546 1.00000 90 -5.1529 1.00000 91 -5.1489 1.00000 92 -5.1466 1.00000 93 -5.1452 1.00000 94 -5.1413 1.00000 95 -5.1337 1.00000 96 -5.1254 1.00000 97 -5.1179 1.00000 98 -5.0841 1.00000 99 -4.9978 1.00000 100 -4.9908 1.00000 101 -4.9887 1.00000 102 -4.9026 1.00000 103 -4.8805 1.00000 104 -4.8059 1.00000 105 -4.8000 1.00000 106 -4.7968 1.00000 107 -4.7834 1.00000 108 -4.7741 1.00000 109 -4.7677 1.00000 110 -4.7234 1.00000 111 -4.6366 1.00000 112 -4.6343 1.00000 113 -4.6156 1.00000 114 -4.5172 1.00000 115 -4.5120 1.00000 116 -4.4934 1.00000 117 -4.4174 1.00000 118 -4.4144 1.00000 119 -4.4125 1.00000 120 -4.4091 1.00000 121 -4.4076 1.00000 122 -4.4027 1.00000 123 -4.4021 1.00000 124 -4.3987 1.00000 125 -4.3942 1.00000 126 -4.3906 1.00000 127 -4.3898 1.00000 128 -4.3680 1.00000 129 -4.2820 1.00000 130 -4.1316 1.00000 131 -4.1074 1.00000 132 -4.1023 1.00000 133 -4.0864 1.00000 134 -4.0848 1.00000 135 -4.0778 1.00000 136 -4.0714 1.00000 137 -4.0669 1.00000 138 -4.0498 1.00000 139 -4.0366 1.00000 140 -4.0121 1.00000 141 -3.9378 1.00000 142 -3.9337 1.00000 143 -3.9247 1.00000 144 -3.9217 1.00000 145 -3.9149 1.00000 146 -3.9128 1.00000 147 -3.8445 1.00000 148 -3.8396 1.00000 149 -3.8375 1.00000 150 -3.8349 1.00000 151 -3.8336 1.00000 152 -3.8327 1.00000 153 -3.8226 1.00000 154 -3.8093 1.00000 155 -3.8028 1.00000 156 -3.7705 1.00000 157 -3.7605 1.00000 158 -3.7554 1.00000 159 -3.7540 1.00000 160 -3.7388 1.00000 161 -3.7325 1.00000 162 -3.6936 1.00000 163 -3.6821 1.00000 164 -3.6700 1.00000 165 -3.6116 1.00000 166 -3.6090 1.00000 167 -3.5713 1.00000 168 -3.5516 1.00000 169 -3.5477 1.00000 170 -3.5437 1.00000 171 -3.5425 1.00000 172 -3.5367 1.00000 173 -3.5331 1.00000 174 -3.5303 1.00000 175 -3.5262 1.00000 176 -3.5193 1.00000 177 -3.5065 1.00000 178 -3.5033 1.00000 179 -3.4889 1.00000 180 -3.4494 1.00000 181 -3.4468 1.00000 182 -3.4440 1.00000 183 -3.3981 1.00000 184 -3.3924 1.00000 185 -3.3803 1.00000 186 -3.3678 1.00000 187 -3.3653 1.00000 188 -3.3509 1.00000 189 -3.3108 1.00000 190 -3.3034 1.00000 191 -3.2414 1.00000 192 -3.2332 1.00000 193 -3.2103 1.00000 194 -3.2052 1.00000 195 -3.1951 1.00000 196 -3.1646 1.00000 197 -3.1107 1.00000 198 -3.1067 1.00000 199 -3.1046 1.00000 200 -3.0983 1.00000 201 -3.0919 1.00000 202 -3.0728 1.00000 203 -3.0374 1.00000 204 -3.0258 1.00000 205 -3.0009 1.00000 206 -2.9544 1.00000 207 -2.9355 1.00000 208 -2.9315 1.00000 209 -2.8378 1.00000 210 -2.8083 1.00000 211 -2.8035 1.00000 212 -2.6795 1.00000 213 -2.5573 1.00000 214 -2.5476 1.00000 215 -2.5337 1.00000 216 -2.4900 1.00000 217 -2.4830 1.00000 218 -2.4809 1.00000 219 -2.4743 1.00000 220 -2.4701 1.00000 221 -2.4652 1.00000 222 -2.4364 1.00000 223 -2.4299 1.00000 224 -2.4201 1.00000 225 -2.3809 1.00000 226 -2.3711 1.00000 227 -2.3609 1.00000 228 -2.3436 1.00000 229 -2.3347 1.00000 230 -2.3268 1.00000 231 -2.3178 1.00000 232 -2.3139 1.00000 233 -2.3063 1.00000 234 -2.2949 1.00000 235 -2.2861 1.00000 236 -2.2736 1.00000 237 -2.2689 1.00000 238 -2.2005 1.00000 239 -2.1941 1.00000 240 -2.1861 1.00000 241 -2.1776 1.00000 242 -2.1766 1.00000 243 -2.1733 1.00000 244 -2.1629 1.00000 245 -2.1483 1.00000 246 -2.1078 1.00000 247 -2.0512 1.00000 248 -2.0485 1.00000 249 -2.0398 1.00000 250 -2.0347 1.00000 251 -2.0319 1.00000 252 -2.0210 1.00000 253 -2.0087 1.00000 254 -1.9866 1.00000 255 -1.9811 1.00000 256 -1.9645 1.00000 257 -1.9611 1.00000 258 -1.9400 1.00000 259 -1.9352 1.00000 260 -1.9301 1.00000 261 -1.7301 1.00000 262 -1.7014 1.00000 263 -1.6836 1.00000 264 -1.5910 1.00000 265 -1.5867 1.00000 266 -1.5818 1.00000 267 -1.5549 1.00000 268 -1.5386 1.00000 269 -1.5310 1.00000 270 -1.5264 1.00000 271 -1.5231 1.00000 272 -1.4986 1.00000 273 -1.4882 1.00000 274 -1.4323 1.00000 275 -1.4231 1.00000 276 -1.4083 1.00000 277 -1.3255 1.00000 278 -1.3156 1.00000 279 -1.3088 1.00000 280 -1.3046 1.00000 281 -1.2998 1.00000 282 -1.2947 1.00000 283 -1.2915 1.00000 284 -1.2850 1.00000 285 -1.2573 1.00000 286 -1.2073 1.00000 287 -1.1861 1.00000 288 -1.1740 1.00000 289 -1.1639 1.00000 290 -1.1592 1.00000 291 -1.1524 1.00000 292 -1.1430 1.00000 293 -1.1332 1.00000 294 -1.1309 1.00000 295 -1.1289 1.00000 296 -1.1243 1.00000 297 -1.1076 1.00000 298 -1.0991 1.00000 299 -1.0972 1.00000 300 -1.0906 1.00000 301 -1.0502 1.00000 302 -1.0380 1.00000 303 -1.0068 1.00000 304 -0.9319 1.00000 305 -0.8665 1.00000 306 -0.8576 1.00000 307 -0.8480 1.00000 308 -0.8360 1.00000 309 -0.8321 1.00000 310 -0.7846 1.00000 311 -0.7465 1.00000 312 -0.7389 1.00000 313 -0.7302 1.00000 314 -0.6693 1.00000 315 -0.6579 1.00000 316 -0.6555 1.00000 317 -0.6513 1.00000 318 -0.6470 1.00000 319 -0.6285 1.00000 320 -0.6263 1.00000 321 -0.6177 1.00000 322 -0.6008 1.00000 323 -0.5652 1.00000 324 -0.5573 1.00000 325 -0.5530 1.00000 326 -0.5491 1.00000 327 -0.5422 1.00000 328 -0.5340 1.00000 329 -0.5265 1.00000 330 -0.5208 1.00000 331 -0.5096 1.00000 332 -0.5055 1.00000 333 -0.5030 1.00000 334 -0.4991 1.00000 335 -0.4957 1.00000 336 -0.4871 1.00001 337 -0.4834 1.00002 338 -0.4802 1.00003 339 -0.4778 1.00005 340 -0.4548 1.00054 341 -0.4468 1.00113 342 -0.4408 1.00191 343 -0.3319 0.67030 344 -0.2182 -0.00638 345 -0.2108 -0.00376 346 -0.2087 -0.00320 347 -0.2020 -0.00185 348 -0.1986 -0.00139 349 -0.1801 -0.00023 350 -0.1555 -0.00001 351 -0.1545 -0.00001 352 -0.1181 -0.00000 353 0.1113 -0.00000 354 0.1141 -0.00000 355 0.1287 -0.00000 356 0.1324 -0.00000 357 0.1333 -0.00000 358 0.1399 -0.00000 359 0.3355 -0.00000 360 0.3453 -0.00000 361 0.3544 -0.00000 362 0.3581 -0.00000 363 0.3621 -0.00000 364 0.3632 -0.00000 365 0.4725 -0.00000 366 0.4902 -0.00000 367 0.5600 -0.00000 368 0.8786 -0.00000 369 0.8971 -0.00000 370 1.0050 -0.00000 371 1.3882 0.00000 372 1.3992 0.00000 373 1.4088 0.00000 374 1.4201 0.00000 375 1.4237 0.00000 376 1.5745 0.00000 377 2.2789 0.00000 378 2.4455 0.00000 379 2.4727 0.00000 380 2.5079 0.00000 381 2.5748 0.00000 382 2.6202 0.00000 383 2.7424 0.00000 384 2.9653 0.00000 385 2.9692 0.00000 386 2.9714 0.00000 387 3.4345 0.00000 388 3.4393 0.00000 389 3.4473 0.00000 390 3.6609 0.00000 391 3.6723 0.00000 392 3.6912 0.00000 393 3.7122 0.00000 394 3.7197 0.00000 395 3.8541 0.00000 396 3.9003 0.00000 397 3.9095 0.00000 398 3.9212 0.00000 399 4.3109 0.00000 400 4.3198 0.00000 401 4.3305 0.00000 402 4.5624 0.00000 403 4.5941 0.00000 404 4.6169 0.00000 405 4.6350 0.00000 406 4.8436 0.00000 407 5.0420 0.00000 408 5.1812 0.00000 409 5.2761 0.00000 410 5.3189 0.00000 411 5.4052 0.00000 412 5.5730 0.00000 413 5.6842 0.00000 414 5.7021 0.00000 415 5.7155 0.00000 416 5.7398 0.00000 417 5.7880 0.00000 418 5.8347 0.00000 419 5.8834 0.00000 420 5.9101 0.00000 421 5.9575 0.00000 422 6.0825 0.00000 423 6.1392 0.00000 424 6.2126 0.00000 425 6.2881 0.00000 426 6.3199 0.00000 427 6.3496 0.00000 428 6.3919 0.00000 429 6.4301 0.00000 430 6.4467 0.00000 431 6.4686 0.00000 432 6.5011 0.00000 433 6.5095 0.00000 434 6.5235 0.00000 435 6.5572 0.00000 436 6.6355 0.00000 437 6.7110 0.00000 438 6.7415 0.00000 439 6.8503 0.00000 440 6.8721 0.00000 441 6.9190 0.00000 442 7.2565 0.00000 443 7.5157 0.00000 444 7.6656 0.00000 445 7.8297 0.00000 446 7.8476 0.00000 447 8.0231 0.00000 448 9.0340 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 -6.744 0.000 -0.001 -0.012 0.000 -6.839 0.000 -0.001 0.000 -6.630 -0.000 0.001 -0.012 0.000 -6.729 -0.000 -0.001 -0.000 -6.621 0.000 0.001 -0.001 -0.000 -6.720 -0.012 0.001 0.000 -6.632 0.000 -0.012 0.001 0.000 0.000 -0.012 0.001 0.000 -6.744 0.000 -0.012 0.001 -6.839 0.000 -0.001 -0.012 0.000 -6.919 0.000 -0.001 0.000 -6.729 -0.000 0.001 -0.012 0.000 -6.811 -0.000 -0.001 -0.000 -6.720 0.000 0.001 -0.001 -0.000 -6.803 -0.012 0.001 0.000 -6.730 0.000 -0.012 0.001 0.000 0.000 -0.012 0.001 0.000 -6.839 0.000 -0.012 0.001 -0.000 0.000 -0.035 -0.000 0.000 -0.000 0.000 -0.035 -0.000 0.000 -0.052 -0.000 0.000 -0.000 0.000 -0.051 -0.000 -0.001 -0.000 0.000 0.001 -0.000 -0.001 -0.000 0.000 0.000 -0.005 -0.000 -0.000 0.000 0.000 -0.005 0.001 0.000 0.000 -0.001 -0.000 0.001 0.000 0.000 -0.000 0.001 -0.000 -0.000 0.001 -0.000 0.001 -0.000 -0.000 0.000 -0.004 -0.000 -0.000 -0.000 0.000 -0.004 0.001 -0.000 0.000 0.001 -0.000 0.001 -0.000 0.000 pseudopotential strength for first ion, spin component: 2 -6.744 0.000 -0.001 -0.012 0.000 -6.839 0.000 -0.001 0.000 -6.630 -0.000 0.001 -0.012 0.000 -6.729 -0.000 -0.001 -0.000 -6.621 0.000 0.001 -0.001 -0.000 -6.720 -0.012 0.001 0.000 -6.632 0.000 -0.012 0.001 0.000 0.000 -0.012 0.001 0.000 -6.744 0.000 -0.012 0.001 -6.839 0.000 -0.001 -0.012 0.000 -6.919 0.000 -0.001 0.000 -6.729 -0.000 0.001 -0.012 0.000 -6.811 -0.000 -0.001 -0.000 -6.720 0.000 0.001 -0.001 -0.000 -6.803 -0.012 0.001 0.000 -6.730 0.000 -0.012 0.001 0.000 0.000 -0.012 0.001 0.000 -6.839 0.000 -0.012 0.001 -0.000 0.000 -0.035 -0.000 0.000 -0.000 0.000 -0.035 -0.000 0.000 -0.052 -0.000 0.000 -0.000 0.000 -0.051 -0.000 -0.001 -0.000 0.000 0.001 -0.000 -0.001 -0.000 0.000 0.000 -0.005 -0.000 -0.000 0.000 0.000 -0.005 0.001 0.000 0.000 -0.001 -0.000 0.001 0.000 0.000 -0.000 0.001 -0.000 -0.000 0.001 -0.000 0.001 -0.000 -0.000 0.000 -0.004 -0.000 -0.000 -0.000 0.000 -0.004 0.001 -0.000 0.000 0.001 -0.000 0.001 -0.000 0.000 total augmentation occupancy for first ion, spin component: 1 3.216 0.005 -0.005 -0.248 0.003 -2.175 -0.004 0.003 0.056 -0.003 0.001 -0.001 0.000 0.000 -0.052 -0.000 0.005 4.055 -0.002 0.010 -0.246 -0.004 -2.278 0.002 -0.007 0.063 -0.001 0.000 -0.281 0.001 0.000 0.017 -0.005 -0.002 4.449 -0.003 0.004 0.003 0.002 -2.864 0.002 -0.003 0.829 -0.134 -0.000 -0.348 0.001 -0.000 -0.248 0.010 -0.003 4.036 0.007 0.065 -0.007 0.002 -2.265 -0.005 -0.000 -0.001 0.000 0.000 -0.281 0.000 0.003 -0.246 0.004 0.007 3.218 -0.003 0.055 -0.003 -0.005 -2.176 -0.001 0.001 -0.052 -0.001 0.000 0.003 -2.175 -0.004 0.003 0.065 -0.003 2.770 0.003 -0.002 0.074 0.002 -0.000 -0.000 -0.000 -0.000 0.052 -0.000 -0.004 -2.278 0.002 -0.007 0.055 0.003 2.326 -0.001 0.005 0.075 0.000 -0.000 0.267 -0.001 -0.000 -0.018 0.003 0.002 -2.864 0.002 -0.003 -0.002 -0.001 3.059 -0.001 0.002 -0.715 0.092 0.000 0.401 -0.001 -0.000 0.056 -0.007 0.002 -2.265 -0.005 0.074 0.005 -0.001 2.317 0.003 0.000 0.000 -0.000 -0.000 0.267 -0.000 -0.003 0.063 -0.003 -0.005 -2.176 0.002 0.075 0.002 0.003 2.771 -0.000 0.000 0.052 0.000 -0.000 -0.003 0.001 -0.001 0.829 -0.000 -0.001 -0.000 0.000 -0.715 0.000 -0.000 2.343 -0.479 -0.000 0.198 0.000 0.000 -0.001 0.000 -0.134 -0.001 0.001 -0.000 -0.000 0.092 0.000 0.000 -0.479 0.121 -0.000 -0.071 0.000 0.000 0.000 -0.281 -0.000 0.000 -0.052 -0.000 0.267 0.000 -0.000 0.052 -0.000 -0.000 0.282 0.000 0.000 -0.015 0.000 0.001 -0.348 0.000 -0.001 -0.000 -0.001 0.401 -0.000 0.000 0.198 -0.071 0.000 0.159 -0.000 -0.000 -0.052 0.000 0.001 -0.281 0.000 0.052 -0.000 -0.001 0.267 -0.000 0.000 0.000 0.000 -0.000 0.282 0.000 -0.000 0.017 -0.000 0.000 0.003 -0.000 -0.018 -0.000 -0.000 -0.003 0.000 0.000 -0.015 -0.000 0.000 0.001 -0.000 -0.000 0.009 -0.000 0.000 0.000 0.000 -0.021 0.000 -0.000 -0.017 0.006 -0.000 -0.009 0.000 0.000 0.003 0.000 0.000 0.017 -0.000 -0.003 -0.000 0.000 -0.018 -0.000 -0.000 -0.000 0.000 0.000 -0.015 -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) -37.67459 E6 (eV) : -19.9055 E8 (eV) : -17.7691 % E8 : 47.16 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65218 1353.65218 1353.65218 Ewald 385593.19607384815.91797************ -207.42253 352.09090 160.63395 Hartree395727.89019395128.18012************ -78.31342 230.36642 188.76081 E(xc) -2991.71800 -2992.47106 -3011.06050 -0.51945 0.45677 -0.17828 Local ************************799253.72812 257.37099 -574.36185 -360.35584 n-local 312.01917 310.85829 249.35687 -0.52381 0.73789 -0.95538 augment 3336.22096 3337.45051 3448.97807 1.35937 -0.91018 0.66621 Kinetic 9858.65893 9865.44920 10170.27220 28.05646 -8.05174 12.13697 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -39.64444 -39.57970 -26.56968 -0.00046 -0.01908 -0.03436 ------------------------------------------------------------------------------------- Total -62.66824 -62.60914 9.11463 0.00714 0.30912 0.67408 in kB -32.46572 -32.43510 4.72190 0.00370 0.16014 0.34921 external pressure = -20.06 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 11.086899990 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000 5.543449990 9.601537040 0.000000000 0.000000000 0.104149991 0.000000000 0.000000000 0.000000000 29.052410010 0.000000000 0.000000000 0.034420552 length of vectors 11.086899990 11.086899987 29.052410010 0.104149991 0.104149991 0.034420552 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.373E+00 -.153E+00 0.287E+04 0.378E+00 0.156E+00 -.287E+04 -.121E-01 0.409E-02 -.116E+01 0.522E-04 0.454E-04 -.951E-03 -.107E+00 -.854E-01 0.287E+04 0.104E+00 0.950E-01 -.287E+04 0.972E-03 -.132E-01 -.115E+01 0.933E-05 0.153E-03 -.904E-03 -.488E+00 -.552E+00 0.287E+04 0.482E+00 0.552E+00 -.287E+04 0.111E-01 0.733E-02 -.116E+01 -.249E-03 -.120E-03 -.858E-03 -.172E+00 -.493E+00 0.287E+04 0.170E+00 0.499E+00 -.287E+04 -.445E-04 -.171E-02 -.122E+01 -.212E-03 -.445E-04 -.780E-03 -.291E+00 -.395E-02 0.287E+04 0.288E+00 -.162E-01 -.287E+04 -.804E-02 0.164E-01 -.118E+01 0.621E-04 -.134E-04 -.907E-03 -.706E+00 -.114E+00 0.287E+04 0.647E+00 0.908E-01 -.287E+04 0.357E-01 0.164E-01 -.121E+01 -.255E-03 -.196E-03 -.777E-03 -.782E+00 -.522E-01 0.287E+04 0.778E+00 0.515E-01 -.287E+04 0.206E-02 -.836E-03 -.121E+01 -.274E-03 -.212E-03 -.804E-03 0.123E+00 -.105E+00 0.287E+04 -.141E+00 0.122E+00 -.287E+04 0.764E-02 -.176E-01 -.118E+01 0.962E-04 -.580E-04 -.860E-03 0.111E+00 0.200E+00 0.287E+04 -.113E+00 -.152E+00 -.287E+04 -.898E-03 -.242E-01 -.121E+01 -.274E-04 0.203E-04 -.656E-03 0.397E+00 0.203E+00 0.287E+04 -.386E+00 -.175E+00 -.287E+04 -.171E-01 -.111E-01 -.119E+01 0.272E-03 0.159E-03 -.769E-03 0.162E+00 0.373E+00 0.287E+04 -.162E+00 -.367E+00 -.287E+04 -.466E-03 -.126E-02 -.123E+01 0.231E-03 0.212E-03 -.801E-03 0.457E+00 -.235E+00 0.287E+04 -.475E+00 0.250E+00 -.287E+04 0.198E-01 -.130E-03 -.119E+01 -.741E-04 -.677E-05 -.674E-03 -.908E-02 0.431E+00 0.287E+04 0.489E-01 -.449E+00 -.287E+04 -.214E-01 0.108E-01 -.120E+01 -.492E-04 -.217E-04 -.670E-03 0.260E+00 0.963E-01 0.287E+04 -.259E+00 -.113E+00 -.287E+04 0.922E-02 0.158E-01 -.118E+01 -.451E-04 -.105E-03 -.676E-03 0.580E+00 0.417E+00 0.287E+04 -.554E+00 -.412E+00 -.287E+04 -.175E-01 -.111E-01 -.119E+01 0.208E-03 0.117E-03 -.739E-03 0.807E+00 0.161E+00 0.287E+04 -.808E+00 -.156E+00 -.287E+04 -.310E-02 -.259E-02 -.112E+01 0.258E-03 0.707E-04 -.722E-03 0.595E+00 0.112E+00 0.105E+04 -.600E+00 -.129E+00 -.105E+04 -.260E-02 -.100E-01 -.229E+00 0.379E-03 0.195E-03 -.219E-02 -.193E+01 -.684E+00 0.105E+04 0.196E+01 0.690E+00 -.105E+04 -.659E-02 0.305E-02 -.214E+00 -.831E-04 -.157E-03 -.223E-02 -.182E+01 -.133E+01 0.105E+04 0.181E+01 0.133E+01 -.105E+04 0.791E-02 -.171E-01 -.167E+00 -.109E-03 0.648E-04 -.225E-02 0.203E+01 0.632E+00 0.105E+04 -.202E+01 -.644E+00 -.105E+04 0.459E-01 -.352E-01 -.782E-01 0.404E-03 0.125E-03 -.211E-02 0.522E+00 0.191E+01 0.105E+04 -.552E+00 -.189E+01 -.105E+04 0.114E-01 -.249E-01 -.224E+00 0.196E-03 0.297E-03 -.219E-02 0.321E+01 0.147E+01 0.105E+04 -.322E+01 -.144E+01 -.105E+04 -.167E-01 0.246E-01 -.995E-01 0.305E-03 0.123E-03 -.210E-02 -.130E+00 -.422E+00 0.105E+04 0.146E+00 0.455E+00 -.105E+04 0.504E-02 -.329E-01 -.223E+00 -.898E-04 0.567E-04 -.218E-02 -.189E+01 -.495E+00 0.105E+04 0.196E+01 0.541E+00 -.105E+04 0.206E-01 -.378E-02 -.202E+00 -.399E-04 -.151E-03 -.214E-02 -.265E+01 -.111E+01 0.106E+04 0.264E+01 0.114E+01 -.106E+04 0.190E-01 -.116E-01 -.236E+00 -.321E-03 -.319E-03 -.231E-02 -.827E+00 -.304E+01 0.105E+04 0.833E+00 0.303E+01 -.105E+04 0.106E-01 0.131E-01 -.248E+00 -.402E-03 -.411E-04 -.223E-02 0.248E+01 -.326E+00 0.106E+04 -.250E+01 0.317E+00 -.106E+04 -.338E-01 -.254E-01 -.111E+00 -.307E-06 -.312E-04 -.218E-02 0.191E+01 0.148E+00 0.105E+04 -.192E+01 -.197E+00 -.105E+04 0.457E-02 -.316E-01 -.218E+00 0.133E-03 0.813E-04 -.214E-02 -.293E+01 0.211E+01 0.105E+04 0.292E+01 -.209E+01 -.105E+04 0.289E-01 -.432E-01 -.254E+00 -.317E-03 -.234E-03 -.223E-02 -.449E+00 0.136E+01 0.105E+04 0.444E+00 -.134E+01 -.105E+04 0.227E-01 -.802E-02 -.227E+00 0.185E-03 0.100E-03 -.223E-02 0.136E+01 0.225E+01 0.106E+04 -.142E+01 -.222E+01 -.106E+04 -.568E-02 -.702E-02 -.224E+00 0.520E-04 0.626E-04 -.223E-02 -.101E+00 -.132E+01 0.105E+04 0.113E+00 0.133E+01 -.105E+04 -.141E-01 0.661E-03 -.236E+00 -.291E-03 -.174E-03 -.216E-02 0.216E+01 0.118E+02 -.759E+03 -.238E+01 -.117E+02 0.759E+03 0.225E+00 -.118E+00 0.107E+00 -.784E-04 0.167E-04 -.213E-02 0.111E+02 -.113E+02 -.772E+03 -.111E+02 0.111E+02 0.772E+03 0.181E-02 0.182E+00 0.179E+00 0.123E-03 0.185E-04 -.209E-02 0.148E+02 0.756E+01 -.786E+03 -.146E+02 -.740E+01 0.786E+03 -.269E+00 -.163E+00 0.473E-01 0.295E-03 0.258E-04 -.184E-02 0.556E+01 -.456E+01 -.779E+03 -.553E+01 0.456E+01 0.779E+03 -.247E-01 -.231E-02 0.433E+00 0.312E-03 0.172E-04 -.193E-02 -.193E+01 0.134E+02 -.776E+03 0.197E+01 -.134E+02 0.775E+03 -.468E-01 -.292E-01 0.524E+00 0.647E-04 0.107E-03 -.215E-02 -.626E+00 -.674E-01 -.788E+03 0.642E+00 0.662E-01 0.788E+03 -.909E-02 0.804E-02 0.456E+00 0.142E-03 0.249E-03 -.189E-02 0.408E+01 0.106E+02 -.777E+03 -.408E+01 -.106E+02 0.777E+03 -.314E-02 -.259E-02 0.431E+00 0.813E-04 0.188E-03 -.192E-02 0.470E+01 -.445E+01 -.781E+03 -.466E+01 0.444E+01 0.781E+03 -.449E-01 0.983E-02 0.523E+00 0.301E-03 0.935E-04 -.209E-02 -.106E+02 -.694E+01 -.779E+03 0.106E+02 0.694E+01 0.778E+03 0.102E-01 -.475E-02 0.443E+00 -.769E-04 -.102E-03 -.203E-02 -.124E+02 0.822E+01 -.757E+03 0.124E+02 -.829E+01 0.756E+03 0.457E-02 0.633E-01 0.533E+00 -.165E-03 -.234E-03 -.230E-02 -.602E+01 -.117E+02 -.751E+03 0.599E+01 0.117E+02 0.751E+03 0.180E-01 -.923E-02 0.404E+00 -.359E-03 -.831E-04 -.222E-02 -.361E+01 0.359E+01 -.778E+03 0.364E+01 -.362E+01 0.778E+03 -.345E-01 0.302E-01 0.526E+00 -.541E-04 -.227E-03 -.199E-02 -.516E+01 -.805E+01 -.784E+03 0.516E+01 0.803E+01 0.783E+03 -.927E-02 0.236E-01 0.447E+00 -.197E-03 0.198E-03 -.193E-02 0.173E+01 0.120E+01 -.783E+03 -.177E+01 -.116E+01 0.782E+03 0.348E-01 -.348E-01 0.516E+00 -.104E-03 -.117E-03 -.194E-02 0.104E+01 -.127E+02 -.774E+03 -.110E+01 0.127E+02 0.773E+03 0.622E-01 -.126E-01 0.541E+00 -.246E-03 0.300E-04 -.211E-02 -.396E+01 0.397E+01 -.791E+03 0.395E+01 -.397E+01 0.791E+03 0.140E-01 0.101E-01 0.372E+00 -.412E-04 -.183E-03 -.216E-02 -.379E+02 0.204E+02 -.243E+04 0.385E+02 -.204E+02 0.243E+04 -.507E+00 0.632E-01 0.753E+00 -.281E-03 -.886E-04 -.751E-03 0.446E+01 0.773E+02 -.256E+04 -.426E+01 -.777E+02 0.256E+04 -.206E+00 0.361E+00 0.973E+00 -.161E-03 0.461E-04 -.801E-03 0.582E+02 0.191E+02 -.244E+04 -.583E+02 -.192E+02 0.244E+04 0.114E+00 0.107E+00 0.197E+01 -.330E-04 -.402E-04 -.720E-03 -.312E+02 0.520E+02 -.260E+04 0.312E+02 -.520E+02 0.260E+04 -.142E-02 0.211E-01 0.695E+00 0.145E-04 -.176E-03 -.817E-03 0.104E+02 -.810E+02 -.253E+04 -.102E+02 0.814E+02 0.253E+04 -.192E+00 -.413E+00 0.807E+00 -.210E-03 0.480E-04 -.790E-03 0.485E+01 -.211E+02 -.263E+04 -.487E+01 0.211E+02 0.263E+04 0.166E-01 0.145E-01 0.925E+00 0.694E-04 -.182E-04 -.866E-03 0.421E+02 -.470E+02 -.259E+04 -.422E+02 0.473E+02 0.259E+04 0.145E+00 -.252E+00 0.731E+00 0.182E-03 -.396E-04 -.777E-03 0.150E+01 0.117E+02 -.263E+04 -.150E+01 -.117E+02 0.263E+04 -.751E-02 0.233E-01 0.940E+00 0.526E-04 0.589E-04 -.775E-03 0.319E+02 0.403E+02 -.260E+04 -.321E+02 -.407E+02 0.260E+04 0.207E+00 0.381E+00 0.120E+01 0.879E-04 0.502E-04 -.724E-03 0.354E+02 0.669E+01 -.260E+04 -.358E+02 -.668E+01 0.259E+04 0.395E+00 -.194E-01 0.106E+01 0.233E-03 -.862E-04 -.637E-03 -.613E+01 0.164E+02 -.263E+04 0.612E+01 -.164E+02 0.263E+04 0.256E-02 -.569E-02 0.973E+00 0.606E-04 -.167E-03 -.751E-03 -.518E+02 0.988E+01 -.258E+04 0.519E+02 -.987E+01 0.258E+04 -.607E-01 -.690E-02 0.826E+00 0.856E-04 -.123E-03 -.642E-03 -.550E+01 0.258E+01 -.263E+04 0.549E+01 -.265E+01 0.263E+04 -.271E-02 0.689E-01 0.982E+00 -.112E-04 0.195E-03 -.670E-03 -.432E+02 -.550E+02 -.257E+04 0.432E+02 0.550E+02 0.257E+04 -.592E-02 0.229E-01 0.571E+00 -.863E-04 0.161E-03 -.590E-03 -.788E+00 -.311E+02 -.262E+04 0.815E+00 0.311E+02 0.262E+04 -.253E-01 0.285E-01 0.950E+00 -.111E-03 0.986E-04 -.734E-03 -.105E+02 -.204E+02 -.262E+04 0.105E+02 0.204E+02 0.262E+04 0.376E-01 -.115E-02 0.977E+00 0.115E-03 0.868E-04 -.601E-03 -.441E+02 0.918E+02 -.268E+03 0.479E+02 -.991E+02 0.266E+03 -.363E+01 0.718E+01 0.179E+01 -.804E-05 0.194E-04 0.370E-04 -.449E+02 -.648E+02 -.244E+03 0.488E+02 0.708E+02 0.239E+03 -.357E+01 -.560E+01 0.473E+01 -.100E-04 -.427E-05 0.485E-04 -.357E+02 0.768E+00 -.314E+03 0.422E+02 -.364E+00 0.316E+03 -.685E+01 -.398E+00 -.194E+01 0.412E-05 0.495E-05 0.203E-04 0.561E+02 -.768E+02 -.326E+03 -.599E+02 0.839E+02 0.328E+03 0.384E+01 -.712E+01 -.169E+01 0.164E-04 -.740E-05 0.812E-05 0.882E+01 0.317E+02 -.167E+04 -.376E+02 -.252E+02 0.169E+04 0.281E+02 -.665E+01 -.266E+02 0.191E-05 0.384E-04 0.250E-03 0.139E+03 0.638E+02 -.186E+04 -.155E+03 -.101E+03 0.186E+04 0.165E+02 0.372E+02 0.569E+01 0.756E-04 0.284E-04 0.477E-04 -.328E+03 0.379E+02 -.145E+04 0.378E+03 -.422E+02 0.144E+04 -.492E+02 0.490E+01 0.572E+01 -.141E-03 0.514E-04 0.124E-03 0.138E+03 -.236E+03 -.143E+04 -.161E+03 0.275E+03 0.146E+04 0.229E+02 -.383E+02 -.222E+02 0.720E-04 -.105E-03 0.116E-03 0.968E+02 0.149E+03 -.145E+04 -.102E+03 -.159E+03 0.146E+04 0.523E+01 0.849E+01 -.194E+01 0.963E-05 0.731E-04 0.150E-03 ----------------------------------------------------------------------------------------------- -.132E+02 0.172E+00 0.369E+02 0.185E-12 -.227E-12 0.105E-10 0.132E+02 -.171E+00 -.369E+02 0.279E-04 0.103E-03 -.912E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.08704 6.40117 29.05027 -0.007435 0.007135 -0.207630 9.70121 8.80148 29.05025 -0.001648 -0.003507 -0.209804 8.31540 6.40117 29.05031 0.004760 0.007028 -0.205489 6.92949 8.80152 29.05002 -0.002198 0.004017 -0.239470 12.47281 4.00069 29.05021 -0.011639 -0.003774 -0.201474 11.08682 1.60024 29.04994 -0.023987 -0.007367 -0.241190 9.70120 4.00073 29.05002 -0.002567 -0.001736 -0.237581 2.77181 1.60030 29.05020 -0.010523 -0.001143 -0.204095 15.24466 8.80176 29.05004 -0.002902 0.024459 -0.233419 13.85878 6.40131 29.05024 -0.005296 0.016996 -0.202522 12.47296 8.80154 29.05002 0.000067 0.004957 -0.235373 5.54367 6.40127 29.05030 0.001254 0.014546 -0.200823 8.31557 1.60026 29.04998 0.018472 -0.007756 -0.239415 6.92964 4.00072 29.05028 0.011017 -0.000926 -0.201880 5.54376 1.60027 29.05024 0.009172 -0.006752 -0.202333 4.15777 4.00076 29.05004 -0.002895 0.002370 -0.222430 12.47280 7.20095 2.26512 -0.006652 -0.027062 0.181035 11.08716 4.80096 2.26506 0.015357 0.008658 0.174061 9.70119 7.20112 2.26558 0.002680 -0.009841 0.229226 2.77238 4.80034 2.26632 0.049823 -0.046641 0.305678 11.08684 9.60153 2.26506 -0.018862 -0.007493 0.175777 4.15750 2.40099 2.26611 -0.021944 0.049261 0.285504 2.77206 0.00004 2.26496 0.020531 0.000008 0.163504 1.38685 2.40086 2.26567 0.089932 0.042732 0.240954 8.31539 4.80103 2.26499 0.007750 0.015150 0.163113 6.92963 7.20116 2.26503 0.016105 -0.003657 0.169154 5.54297 4.80046 2.26595 -0.056725 -0.035254 0.261129 4.15770 7.20041 2.26539 -0.002092 -0.080123 0.204072 9.70137 2.40008 2.26501 0.022615 -0.031198 0.170184 8.31552 0.00020 2.26504 0.017788 0.011837 0.171388 6.92881 2.40067 2.26531 -0.065609 0.022718 0.197817 11.08695 0.00022 2.26494 -0.001988 0.015608 0.157981 5.53386 3.19811 4.53527 0.000084 0.004836 0.013491 4.15989 5.58849 4.54114 0.001926 -0.003197 0.021904 2.78492 3.20190 4.54944 0.001830 0.001944 0.016901 12.47347 5.59683 4.52300 0.003802 -0.004487 0.032924 6.93560 0.79635 4.51641 -0.000974 0.006160 0.034784 11.09141 7.99607 4.52070 0.006224 0.006792 0.025578 4.15908 0.79096 4.52048 0.001122 0.010126 0.035197 13.86399 7.99714 4.51554 0.001868 0.000128 0.035125 9.70274 5.59326 4.52416 0.001303 -0.009078 0.024128 8.32198 3.18918 4.51024 -0.004931 -0.001302 0.035010 6.93407 5.60022 4.51689 -0.005944 -0.008831 0.033198 11.09202 3.19310 4.51618 -0.001071 -0.002523 0.037278 8.31592 7.99587 4.52212 -0.007838 0.006348 0.026262 1.38592 0.79731 4.51568 -0.001321 0.004651 0.031842 5.54211 8.00001 4.51329 -0.003443 -0.000943 0.036843 9.70374 0.79452 4.52698 0.001925 0.005317 0.026063 6.95756 3.98602 6.78150 -0.009870 0.013610 0.034790 5.55674 1.56502 6.81326 -0.008173 0.017675 0.001925 4.15967 3.98151 6.88478 0.008544 -0.004579 -0.138851 8.32307 1.58479 6.83369 0.001112 0.004974 -0.010594 5.55926 6.40886 6.81142 -0.005240 -0.026087 0.010528 15.24844 8.79106 6.82694 0.003549 0.008017 -0.021144 13.85126 6.40496 6.81990 0.007534 -0.013473 -0.009322 12.47887 8.78771 6.82413 -0.003738 -0.000540 -0.022409 2.76620 1.56618 6.81592 0.009656 0.017077 -0.001628 12.45459 3.99079 6.82003 0.017966 -0.002000 -0.009986 11.08937 1.58740 6.82648 -0.007729 -0.004494 -0.015141 9.70866 3.98795 6.82879 -0.008866 0.003348 -0.016769 9.70537 8.78236 6.82531 -0.004653 0.001107 -0.020580 8.32352 6.39101 6.83730 -0.007674 -0.009097 0.002985 6.93296 8.78819 6.82347 0.001756 -0.002325 -0.023167 11.08705 6.39080 6.82785 -0.001586 -0.000923 -0.020901 7.21952 3.38617 9.60964 0.159463 -0.196899 -0.035999 7.21586 4.89038 9.25192 0.273358 0.392467 -0.549579 5.18276 4.14018 9.39127 -0.299544 0.007321 -0.126006 3.78633 4.90640 9.32087 -0.017474 -0.003857 0.040893 6.77630 4.23212 9.82991 -0.667776 -0.120646 -1.823452 4.21654 4.05164 9.11690 -0.021992 -0.004498 0.102101 8.47413 4.46571 11.73283 0.908293 0.583941 0.107338 6.43942 5.70847 12.51026 0.032415 1.167308 -0.198704 7.04613 4.55250 11.90649 -0.396255 -1.816616 2.511496 ----------------------------------------------------------------------------------- total drift: 0.000088 0.000357 -0.002898 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.8962263046 eV energy without entropy= -454.8987415423 energy(sigma->0) = -454.89706472 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.377 0.217 7.204 7.798 2 0.376 0.217 7.204 7.798 3 0.377 0.217 7.204 7.797 4 0.376 0.217 7.204 7.798 5 0.376 0.217 7.204 7.797 6 0.376 0.217 7.206 7.799 7 0.376 0.217 7.204 7.798 8 0.376 0.217 7.204 7.797 9 0.376 0.217 7.206 7.799 10 0.376 0.217 7.204 7.798 11 0.376 0.217 7.204 7.798 12 0.376 0.217 7.204 7.798 13 0.376 0.217 7.206 7.799 14 0.376 0.217 7.204 7.798 15 0.376 0.217 7.204 7.798 16 0.377 0.217 7.204 7.798 17 0.367 0.277 7.198 7.842 18 0.367 0.276 7.199 7.842 19 0.367 0.276 7.198 7.842 20 0.366 0.275 7.198 7.839 21 0.367 0.277 7.199 7.842 22 0.366 0.275 7.199 7.840 23 0.367 0.277 7.199 7.843 24 0.366 0.275 7.202 7.844 25 0.367 0.277 7.199 7.843 26 0.367 0.277 7.199 7.843 27 0.366 0.276 7.199 7.840 28 0.366 0.276 7.202 7.844 29 0.368 0.278 7.197 7.842 30 0.367 0.277 7.197 7.841 31 0.366 0.276 7.202 7.844 32 0.367 0.277 7.197 7.842 33 0.366 0.273 7.197 7.836 34 0.365 0.272 7.197 7.833 35 0.365 0.273 7.193 7.831 36 0.365 0.272 7.198 7.836 37 0.366 0.273 7.199 7.837 38 0.365 0.272 7.198 7.835 39 0.365 0.273 7.198 7.836 40 0.366 0.273 7.199 7.838 41 0.365 0.271 7.199 7.835 42 0.366 0.274 7.199 7.838 43 0.366 0.273 7.199 7.838 44 0.366 0.273 7.198 7.837 45 0.365 0.272 7.198 7.835 46 0.366 0.273 7.198 7.836 47 0.366 0.273 7.199 7.838 48 0.365 0.273 7.199 7.837 49 0.379 0.224 7.214 7.817 50 0.375 0.213 7.210 7.798 51 0.354 0.238 7.168 7.760 52 0.376 0.215 7.204 7.794 53 0.375 0.215 7.212 7.802 54 0.376 0.215 7.201 7.792 55 0.376 0.214 7.210 7.800 56 0.376 0.216 7.200 7.792 57 0.374 0.212 7.208 7.794 58 0.375 0.213 7.208 7.796 59 0.376 0.214 7.202 7.791 60 0.376 0.216 7.201 7.794 61 0.376 0.215 7.201 7.792 62 0.376 0.216 7.203 7.796 63 0.376 0.216 7.200 7.792 64 0.376 0.215 7.200 7.792 65 1.149 0.617 0.353 2.119 66 1.152 0.638 0.353 2.143 67 1.132 0.706 0.331 2.170 68 1.167 0.622 0.349 2.137 69 0.148 0.644 0.000 0.793 70 0.147 0.639 0.000 0.786 71 0.154 0.627 0.000 0.781 72 0.155 0.625 0.000 0.780 73 0.525 0.695 0.121 1.341 -------------------------------------------------- tot 29.46 21.54 462.37 513.37 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): 6515.473 User time (sec): 5185.276 System time (sec): 1330.197 Elapsed time (sec): 6520.615 Maximum memory used (kb): 218144. Average memory used (kb): N/A Minor page faults: 170168 Major page faults: 0 Voluntary context switches: 3867