vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/ build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.20 06:43:25 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 0.660 0.663 0.001- 3 2.77 7 2.77 2 2.77 10 2.77 11 2.77 5 2.77 17 2.80 19 2.80 18 2.80 2 0.410 0.913 0.001- 11 2.77 15 2.77 1 2.77 3 2.77 8 2.77 4 2.77 23 2.80 21 2.80 19 2.80 3 0.410 0.663 0.001- 1 2.77 7 2.77 2 2.77 12 2.77 4 2.77 14 2.77 19 2.79 25 2.80 26 2.80 4 0.160 0.913 0.001- 6 2.77 9 2.77 8 2.77 12 2.77 3 2.77 2 2.77 23 2.79 32 2.80 26 2.80 5 0.910 0.412 0.001- 7 2.77 6 2.77 8 2.77 1 2.77 16 2.77 10 2.77 20 2.79 18 2.80 24 2.80 6 0.910 0.162 0.001- 8 2.77 4 2.77 5 2.77 9 2.77 13 2.77 7 2.77 29 2.80 24 2.80 32 2.82 7 0.660 0.413 0.001- 5 2.77 1 2.77 14 2.77 3 2.77 13 2.77 6 2.77 18 2.80 29 2.80 25 2.80 8 0.160 0.163 0.001- 6 2.77 5 2.77 16 2.77 4 2.77 2 2.77 15 2.77 22 2.80 23 2.80 24 2.80 9 0.910 0.913 0.001- 4 2.77 6 2.77 13 2.77 12 2.77 10 2.77 11 2.77 30 2.79 28 2.80 32 2.80 10 0.910 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.77 20 2.79 17 2.80 28 2.80 11 0.660 0.913 0.001- 2 2.77 15 2.77 10 2.77 13 2.77 1 2.77 9 2.77 21 2.80 17 2.80 30 2.80 12 0.160 0.662 0.001- 4 2.77 14 2.77 3 2.77 9 2.77 16 2.77 10 2.77 28 2.80 27 2.80 26 2.80 13 0.660 0.162 0.001- 14 2.77 11 2.77 9 2.77 15 2.77 7 2.77 6 2.77 29 2.80 31 2.80 30 2.80 14 0.410 0.413 0.001- 7 2.77 13 2.77 12 2.77 3 2.77 16 2.77 15 2.77 27 2.79 25 2.80 31 2.80 15 0.410 0.162 0.001- 11 2.77 2 2.77 16 2.77 13 2.77 8 2.77 14 2.77 22 2.79 31 2.80 21 2.80 16 0.160 0.412 0.001- 8 2.77 15 2.77 12 2.77 5 2.77 14 2.77 10 2.77 20 2.79 22 2.80 27 2.80 17 0.744 0.746 0.080- 38 2.77 40 2.77 36 2.77 21 2.77 30 2.77 20 2.77 19 2.77 18 2.77 28 2.78 10 2.80 1 2.80 11 2.80 18 0.744 0.495 0.080- 36 2.75 41 2.77 29 2.77 25 2.77 17 2.77 19 2.77 20 2.77 44 2.77 24 2.78 7 2.80 5 2.80 1 2.80 19 0.493 0.746 0.080- 38 2.76 45 2.76 23 2.77 21 2.77 25 2.77 17 2.77 26 2.77 18 2.77 41 2.78 3 2.79 1 2.80 2 2.80 20 0.994 0.496 0.080- 34 2.76 36 2.77 35 2.77 28 2.77 17 2.77 27 2.77 22 2.77 24 2.77 18 2.77 16 2.79 5 2.79 10 2.79 21 0.494 0.996 0.080- 39 2.76 23 2.77 19 2.77 37 2.77 38 2.77 22 2.77 17 2.77 30 2.77 31 2.77 11 2.80 15 2.80 2 2.80 22 0.244 0.245 0.080- 35 2.76 33 2.77 23 2.77 31 2.77 21 2.77 24 2.77 39 2.77 27 2.77 20 2.77 15 2.79 16 2.80 8 2.80 23 0.244 0.996 0.080- 39 2.77 19 2.77 24 2.77 21 2.77 22 2.77 46 2.77 32 2.77 26 2.78 45 2.78 4 2.79 2 2.80 8 2.80 24 0.994 0.245 0.080- 35 2.75 46 2.77 23 2.77 22 2.77 29 2.77 20 2.77 44 2.77 18 2.78 32 2.78 6 2.80 5 2.80 8 2.80 25 0.493 0.496 0.080- 41 2.76 43 2.76 26 2.77 27 2.77 18 2.77 42 2.77 19 2.77 31 2.77 29 2.78 14 2.80 3 2.80 7 2.80 26 0.244 0.745 0.080- 45 2.76 32 2.76 28 2.77 25 2.77 27 2.77 43 2.77 19 2.77 23 2.78 47 2.78 12 2.80 3 2.80 4 2.80 27 0.244 0.496 0.080- 34 2.76 28 2.77 26 2.77 33 2.77 43 2.77 25 2.77 31 2.77 20 2.77 22 2.77 14 2.79 16 2.80 12 2.80 28 0.994 0.745 0.080- 34 2.76 32 2.76 40 2.76 26 2.77 27 2.77 20 2.77 30 2.78 17 2.78 47 2.78 12 2.80 9 2.80 10 2.80 29 0.744 0.245 0.080- 42 2.77 44 2.77 18 2.77 24 2.77 30 2.77 48 2.77 31 2.77 25 2.78 32 2.78 6 2.80 13 2.80 7 2.80 30 0.744 0.996 0.080- 40 2.76 37 2.76 48 2.77 17 2.77 21 2.77 29 2.77 31 2.77 32 2.77 28 2.78 9 2.79 11 2.80 13 2.80 31 0.494 0.246 0.080- 33 2.76 37 2.77 22 2.77 42 2.77 27 2.77 21 2.77 30 2.77 25 2.77 29 2.77 14 2.80 15 2.80 13 2.80 32 0.994 0.994 0.081- 46 2.75 48 2.76 26 2.76 28 2.76 23 2.77 30 2.77 24 2.78 29 2.78 47 2.79 9 2.80 4 2.80 6 2.82 33 0.328 0.328 0.158- 31 2.76 51 2.76 37 2.77 43 2.77 27 2.77 22 2.77 39 2.77 42 2.77 34 2.78 35 2.79 49 2.79 50 2.81 34 0.077 0.578 0.157- 27 2.76 20 2.76 28 2.76 47 2.76 36 2.77 35 2.78 33 2.78 40 2.78 43 2.78 51 2.79 55 2.79 53 2.80 35 0.077 0.328 0.157- 51 2.74 24 2.75 22 2.76 46 2.77 44 2.77 20 2.77 36 2.77 39 2.77 34 2.78 33 2.79 58 2.81 57 2.82 36 0.827 0.578 0.158- 18 2.75 20 2.77 41 2.77 55 2.77 44 2.77 17 2.77 35 2.77 38 2.77 34 2.77 40 2.78 64 2.81 58 2.81 37 0.578 0.079 0.158- 30 2.76 33 2.77 40 2.77 31 2.77 48 2.77 21 2.77 42 2.77 39 2.78 38 2.78 50 2.79 56 2.80 52 2.81 38 0.577 0.828 0.158- 19 2.76 17 2.77 21 2.77 45 2.77 36 2.77 40 2.77 39 2.77 41 2.77 37 2.78 61 2.80 56 2.80 64 2.81 39 0.327 0.078 0.158- 21 2.76 23 2.77 45 2.77 22 2.77 35 2.77 38 2.77 33 2.77 46 2.78 37 2.78 57 2.80 50 2.80 61 2.81 40 0.827 0.829 0.158- 30 2.76 28 2.76 37 2.77 48 2.77 17 2.77 38 2.77 47 2.77 55 2.78 34 2.78 36 2.78 56 2.80 54 2.80 41 0.577 0.578 0.158- 42 2.76 25 2.76 36 2.77 44 2.77 43 2.77 18 2.77 45 2.77 38 2.77 19 2.78 62 2.79 64 2.79 60 2.83 42 0.578 0.328 0.158- 44 2.76 41 2.76 29 2.77 48 2.77 37 2.77 31 2.77 25 2.77 33 2.77 43 2.77 49 2.78 52 2.81 60 2.82 43 0.328 0.578 0.158- 47 2.76 25 2.76 41 2.77 33 2.77 27 2.77 26 2.77 45 2.77 42 2.77 34 2.78 53 2.79 62 2.79 49 2.81 44 0.827 0.328 0.158- 42 2.76 35 2.77 48 2.77 41 2.77 29 2.77 36 2.77 46 2.77 24 2.77 18 2.77 58 2.79 59 2.80 60 2.82 45 0.327 0.828 0.158- 26 2.76 19 2.76 39 2.77 38 2.77 47 2.77 46 2.77 43 2.77 41 2.77 23 2.78 61 2.79 63 2.80 62 2.80 46 0.077 0.078 0.158- 32 2.75 48 2.77 35 2.77 24 2.77 45 2.77 23 2.77 44 2.77 39 2.78 47 2.78 57 2.79 59 2.80 63 2.80 47 0.078 0.826 0.159- 43 2.76 34 2.76 45 2.77 40 2.77 53 2.77 26 2.78 46 2.78 63 2.78 28 2.78 48 2.79 54 2.79 32 2.79 48 0.828 0.078 0.158- 32 2.76 46 2.77 40 2.77 42 2.77 44 2.77 30 2.77 37 2.77 29 2.77 47 2.79 59 2.79 54 2.80 52 2.81 49 0.414 0.408 0.237- 52 2.74 60 2.76 50 2.76 42 2.78 53 2.79 62 2.79 33 2.79 43 2.81 51 2.82 50 0.412 0.160 0.237- 56 2.75 51 2.76 49 2.76 61 2.77 52 2.77 57 2.78 37 2.79 39 2.80 33 2.81 51 0.161 0.407 0.235- 57 2.74 35 2.74 58 2.76 33 2.76 50 2.76 34 2.79 53 2.80 55 2.81 49 2.82 52 0.661 0.161 0.238- 49 2.74 54 2.76 59 2.77 60 2.77 56 2.77 50 2.77 37 2.81 48 2.81 42 2.81 53 0.162 0.659 0.237- 68 2.69 47 2.77 62 2.79 49 2.79 43 2.79 55 2.80 54 2.80 63 2.80 34 2.80 51 2.80 54 0.910 0.912 0.237- 52 2.76 59 2.77 56 2.77 55 2.78 63 2.79 47 2.79 53 2.80 48 2.80 40 2.80 55 0.908 0.662 0.236- 64 2.75 56 2.76 36 2.77 58 2.77 40 2.78 54 2.78 34 2.79 53 2.80 51 2.81 56 0.660 0.911 0.237- 50 2.75 55 2.76 61 2.77 52 2.77 54 2.77 64 2.78 38 2.80 37 2.80 40 2.80 57 0.161 0.160 0.237- 51 2.74 63 2.75 61 2.77 59 2.77 50 2.78 58 2.78 46 2.79 39 2.80 35 2.82 58 0.910 0.411 0.237- 60 2.76 51 2.76 59 2.76 64 2.77 55 2.77 57 2.78 44 2.79 35 2.81 36 2.81 59 0.911 0.161 0.237- 60 2.76 58 2.76 54 2.77 52 2.77 57 2.77 63 2.77 48 2.79 44 2.80 46 2.80 60 0.661 0.410 0.238- 49 2.76 58 2.76 59 2.76 52 2.77 64 2.77 62 2.77 42 2.82 44 2.82 41 2.83 61 0.411 0.910 0.237- 63 2.76 62 2.76 64 2.77 56 2.77 57 2.77 50 2.77 45 2.79 38 2.80 39 2.81 62 0.412 0.661 0.237- 66 2.31 64 2.76 61 2.76 60 2.77 63 2.78 53 2.79 41 2.79 49 2.79 43 2.79 45 2.80 63 0.161 0.911 0.237- 57 2.75 61 2.76 59 2.77 62 2.78 47 2.78 54 2.79 45 2.80 53 2.80 46 2.80 64 0.661 0.661 0.237- 55 2.75 62 2.76 61 2.77 58 2.77 60 2.77 56 2.78 41 2.79 38 2.81 36 2.81 65 0.603 0.338 0.326- 71 0.98 66 2.24 66 0.452 0.561 0.309- 69 0.97 65 2.24 62 2.31 67 0.243 0.504 0.328- 70 1.00 68 1.57 68 0.115 0.657 0.328- 70 0.98 67 1.57 53 2.69 69 0.427 0.597 0.340- 66 0.97 70 0.156 0.568 0.311- 68 0.98 67 1.00 71 0.594 0.344 0.360- 65 0.98 72 0.347 0.447 0.380- 73 0.460 0.482 0.382- 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 : 3092.6659 direct lattice vectors reciprocal lattice vectors 11.086898730 0.000000000 0.000000000 0.090196549 -0.052074996 0.000000000 5.543448940 9.601536190 0.000000000 0.000000000 0.104150001 0.000000000 0.000000000 0.000000000 29.052412550 0.000000000 0.000000000 0.034420549 length of vectors 11.086898730 11.086898726 29.052412550 0.104150001 0.104150001 0.034420549 position of ions in fractional coordinates (direct lattice) 0.660172600 0.662534110 0.001132230 0.410319500 0.912634120 0.000988420 0.410391890 0.662593010 0.001291140 0.160249430 0.912563900 0.001329240 0.910239150 0.412445660 0.001209880 0.910454660 0.162437710 0.001213080 0.660328470 0.412595130 0.001176030 0.160184630 0.162577700 0.000934570 0.910359460 0.912576830 0.001460640 0.910100650 0.662637760 0.001169840 0.660124050 0.912604580 0.001195320 0.160397040 0.662495770 0.001233010 0.660300230 0.162498910 0.001178620 0.410428280 0.412513200 0.001379510 0.410339080 0.162428780 0.001224090 0.160361810 0.412414200 0.001205980 0.743662210 0.745575210 0.080101480 0.743550180 0.495487130 0.080246800 0.493490050 0.745823910 0.080184220 0.993747260 0.495591430 0.079954100 0.493730330 0.995517000 0.080214550 0.243846080 0.245463250 0.080062620 0.243890760 0.995601480 0.079986500 0.994001580 0.245293180 0.080196940 0.493496310 0.495804690 0.080386770 0.243637500 0.745381010 0.080459380 0.243795060 0.495567890 0.080246300 0.994158820 0.745303340 0.080363280 0.744008020 0.245398460 0.080153860 0.743718940 0.995523290 0.080261470 0.493672100 0.245605110 0.080290840 0.994415190 0.994423170 0.080680460 0.328117640 0.328044060 0.157826120 0.077055950 0.577914400 0.157449140 0.076689750 0.327793980 0.157479670 0.826927500 0.577809640 0.157580410 0.577582200 0.078652510 0.157956110 0.577391680 0.828097700 0.157869470 0.327281590 0.078269700 0.157807150 0.826983950 0.828953170 0.157799290 0.577350160 0.577825460 0.158126680 0.578274160 0.328165920 0.158028370 0.327625780 0.578016390 0.158147630 0.826921870 0.328162000 0.158113140 0.327399490 0.828353040 0.157915180 0.077083950 0.078018540 0.157851160 0.078395550 0.826436440 0.159087990 0.827548350 0.078248130 0.158007190 0.413784350 0.408153990 0.236888760 0.411730760 0.159857440 0.237009190 0.160616660 0.406625560 0.235010860 0.661229450 0.160617930 0.237528240 0.161653260 0.658670130 0.236854750 0.909754370 0.911765180 0.237243570 0.908045160 0.661608480 0.235696870 0.660209320 0.911432990 0.236960590 0.161011170 0.159598020 0.236930490 0.909939690 0.410547160 0.237037430 0.910678800 0.160794720 0.237099720 0.661376830 0.410204010 0.238187350 0.411141610 0.910369760 0.236931540 0.411874180 0.660649450 0.236891320 0.161423890 0.911351750 0.237144930 0.660541500 0.660579120 0.237040110 0.603456320 0.338091690 0.326199090 0.451973010 0.560968060 0.309085200 0.243422790 0.504292600 0.328142270 0.115406640 0.656615770 0.327577290 0.426596070 0.596837430 0.340297810 0.156023830 0.567848220 0.311274250 0.593766950 0.343772450 0.359826520 0.346725490 0.446699870 0.380415090 0.459581210 0.481695690 0.382352270 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) 0.030065516 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034716667 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420549 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716667 0.034716667 0.034420549 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 5 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 0.000000 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.030066 -0.017358 0.000000 2.000000 0.030066 0.017358 0.000000 2.000000 0.000000 0.034717 0.000000 2.000000 -0.030066 0.052075 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 73 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 995328 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123 dimension x,y,z NGX = 72 NGY = 72 NGZ = 192 dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384 support grid NGXF= 288 NGYF= 288 NGZF= 768 ions per type = 64 4 4 1 NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u. SYSTEM = 1 POSCAR = No title Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.1E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.1000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 195.08 1.00 16.00 32.07 Ionic Valenz ZVAL = 10.00 1.00 6.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.30 1.02 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 674.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 42.37 285.90 Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970587 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 11.086898730 0.000000000 0.000000000 0.090196549 -0.052074996 0.000000000 5.543448940 9.601536190 0.000000000 0.000000000 0.104150001 0.000000000 0.000000000 0.000000000 29.052412550 0.000000000 0.000000000 0.034420549 length of vectors 11.086898730 11.086898726 29.052412550 0.104150001 0.104150001 0.034420549 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.03006552 -0.01735833 0.00000000 0.222 0.03006552 0.01735833 0.00000000 0.222 0.00000000 0.03471667 0.00000000 0.222 -0.03006552 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) 0.66017260 0.66253411 0.00113223 0.41031950 0.91263412 0.00098842 0.41039189 0.66259301 0.00129114 0.16024943 0.91256390 0.00132924 0.91023915 0.41244566 0.00120988 0.91045466 0.16243771 0.00121308 0.66032847 0.41259513 0.00117603 0.16018463 0.16257770 0.00093457 0.91035946 0.91257683 0.00146064 0.91010065 0.66263776 0.00116984 0.66012405 0.91260458 0.00119532 0.16039704 0.66249577 0.00123301 0.66030023 0.16249891 0.00117862 0.41042828 0.41251320 0.00137951 0.41033908 0.16242878 0.00122409 0.16036181 0.41241420 0.00120598 0.74366221 0.74557521 0.08010148 0.74355018 0.49548713 0.08024680 0.49349005 0.74582391 0.08018422 0.99374726 0.49559143 0.07995410 0.49373033 0.99551700 0.08021455 0.24384608 0.24546325 0.08006262 0.24389076 0.99560148 0.07998650 0.99400158 0.24529318 0.08019694 0.49349631 0.49580469 0.08038677 0.24363750 0.74538101 0.08045938 0.24379506 0.49556789 0.08024630 0.99415882 0.74530334 0.08036328 0.74400802 0.24539846 0.08015386 0.74371894 0.99552329 0.08026147 0.49367210 0.24560511 0.08029084 0.99441519 0.99442317 0.08068046 0.32811764 0.32804406 0.15782612 0.07705595 0.57791440 0.15744914 0.07668975 0.32779398 0.15747967 0.82692750 0.57780964 0.15758041 0.57758220 0.07865251 0.15795611 0.57739168 0.82809770 0.15786947 0.32728159 0.07826970 0.15780715 0.82698395 0.82895317 0.15779929 0.57735016 0.57782546 0.15812668 0.57827416 0.32816592 0.15802837 0.32762578 0.57801639 0.15814763 0.82692187 0.32816200 0.15811314 0.32739949 0.82835304 0.15791518 0.07708395 0.07801854 0.15785116 0.07839555 0.82643644 0.15908799 0.82754835 0.07824813 0.15800719 0.41378435 0.40815399 0.23688876 0.41173076 0.15985744 0.23700919 0.16061666 0.40662556 0.23501086 0.66122945 0.16061793 0.23752824 0.16165326 0.65867013 0.23685475 0.90975437 0.91176518 0.23724357 0.90804516 0.66160848 0.23569687 0.66020932 0.91143299 0.23696059 0.16101117 0.15959802 0.23693049 0.90993969 0.41054716 0.23703743 0.91067880 0.16079472 0.23709972 0.66137683 0.41020401 0.23818735 0.41114161 0.91036976 0.23693154 0.41187418 0.66064945 0.23689132 0.16142389 0.91135175 0.23714493 0.66054150 0.66057912 0.23704011 0.60345632 0.33809169 0.32619909 0.45197301 0.56096806 0.30908520 0.24342279 0.50429260 0.32814227 0.11540664 0.65661577 0.32757729 0.42659607 0.59683743 0.34029781 0.15602383 0.56784822 0.31127425 0.59376695 0.34377245 0.35982652 0.34672549 0.44669987 0.38041509 0.45958121 0.48169569 0.38235227 position of ions in cartesian coordinates (Angst): 10.99199077 6.36134523 0.03289401 9.60831139 8.76268953 0.02871599 8.22302384 6.36191076 0.03751073 6.83542059 8.76201531 0.03861763 12.37810073 3.96011193 0.03514993 10.99458376 1.55965155 0.03524290 9.60819491 3.96154707 0.03416651 2.67719195 1.56099567 0.02715151 15.15188620 8.76213946 0.04243512 13.76349233 6.36234043 0.03398667 12.37770538 8.76240590 0.03472693 5.45081721 6.36097711 0.03582192 8.22148619 1.56023917 0.03424175 6.83712264 3.96076042 0.04007809 5.44980347 1.55956581 0.03556277 4.06411221 3.95980987 0.03503663 12.37796572 7.15866736 2.32714124 10.99037315 4.75743761 2.33136314 9.60571097 7.16105526 2.32954504 13.76486102 4.75843905 2.32285950 10.99253583 9.55849250 2.33042620 4.06420979 2.35682428 2.32601227 8.22305813 9.55930364 2.32380080 12.38016507 2.35519134 2.32991459 8.21981160 4.76048667 2.33542961 6.83316586 7.15680274 2.33753910 5.45008644 4.75821303 2.33134861 15.15368917 7.15605699 2.33474716 9.60909541 2.35620219 2.32866301 13.76416910 9.55855290 2.33178934 6.83479197 2.35818635 2.33264261 16.53751457 9.54799005 2.34396201 5.45630254 3.14972691 4.58522955 4.05795048 5.54886603 4.57427737 2.66736068 3.14732576 4.57516434 12.37111969 5.54786017 4.57809108 6.83960153 0.75518492 4.58900607 10.99200040 7.95101004 4.58648897 4.06242193 0.75150936 4.58467843 13.76394688 7.95922386 4.58445007 9.60416869 5.54801207 4.59396154 8.23043807 3.15089696 4.59110540 6.83655819 5.54984529 4.59457019 10.98714832 3.15085932 4.59356817 8.22177777 7.95346169 4.58781696 1.28711374 0.74909784 4.58595702 5.45047173 7.93505939 4.62188992 9.60870926 0.75130225 4.59049007 6.85016599 3.91890531 6.88218998 5.45097880 1.53487700 6.88568877 4.03484867 3.90423003 6.82763246 8.22136124 1.54217887 6.90076842 5.44353756 6.32424509 6.88120191 15.14067829 8.75434637 6.89249807 13.73499756 6.35245776 6.84756270 12.37215611 8.75115684 6.88427682 2.66983801 1.53238616 6.88340234 12.36425641 3.94188341 6.88650921 10.98796095 1.54387632 6.88831888 9.60656292 3.93858865 6.91991716 9.60487367 8.74094820 6.88343285 8.22868382 6.34324960 6.88226436 6.84172221 8.75037681 6.88963234 10.98524334 6.34257433 6.88658707 8.56465313 3.24619960 9.47687054 8.12067679 5.38615513 8.97967074 5.49432410 4.84198365 9.53332460 4.91941772 6.30452008 9.51691057 8.03816525 5.73055618 9.88647237 4.87765802 5.45221523 9.04326793 8.48871907 3.30074362 10.45382851 6.32036832 4.28900497 11.05197613 7.76558580 4.62501860 11.10825589 -------------------------------------------------------------------------------------------------------- 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 4603 (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) : 0.4227201E+04 (-0.2539267E+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 232, dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem Tr[quadrupol] -14314.666911 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.011992 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66432999 Ewald energy TEWEN = 355075.56250133 -Hartree energ DENC = -405562.17721823 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.08717670 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00223531 eigenvalues EBANDS = 2472.25960217 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4227.20118428 eV energy without entropy = 4227.19894896 energy(sigma->0) = 4227.20043917 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11048 total energy-change (2. order) :-0.4332950E+04 (-0.3931648E+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 232, dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem Tr[quadrupol] -14314.666911 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.011992 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66432999 Ewald energy TEWEN = 355075.56250133 -Hartree energ DENC = -405562.17721823 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.08717670 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00109731 eigenvalues EBANDS = -1860.68949676 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -105.74905266 eV energy without entropy = -105.75014997 energy(sigma->0) = -105.74941843 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10248 total energy-change (2. order) :-0.3209214E+03 (-0.3005578E+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 232, dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem Tr[quadrupol] -14314.666911 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.011992 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66432999 Ewald energy TEWEN = 355075.56250133 -Hartree energ DENC = -405562.17721823 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.08717670 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00562222 eigenvalues EBANDS = -2181.61545889 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.67048988 eV energy without entropy = -426.67611210 energy(sigma->0) = -426.67236395 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10944 total energy-change (2. order) :-0.8434799E+01 (-0.8333534E+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 232, dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem Tr[quadrupol] -14314.666911 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.011992 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66432999 Ewald energy TEWEN = 355075.56250133 -Hartree energ DENC = -405562.17721823 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.08717670 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01072044 eigenvalues EBANDS = -2190.05535640 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.10528917 eV energy without entropy = -435.11600961 energy(sigma->0) = -435.10886265 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11104 total energy-change (2. order) :-0.2878978E+00 (-0.2870171E+00) number of electron 674.0000010 magnetization 69.7865061 augmentation part 188.7431541 magnetization 54.6323484 DIPCOR: dipole corrections for dipol direction 3 min pos 232, dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem Tr[quadrupol] -14314.666911 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.011992 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98934E+01 rms(broyden)= 0.98930E+01 rms(prec ) = 0.99612E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66432999 Ewald energy TEWEN = 355075.56250133 -Hartree energ DENC = -405562.17721823 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.08717670 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01060434 eigenvalues EBANDS = -2190.34313811 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.39318698 eV energy without entropy = -435.40379132 energy(sigma->0) = -435.39672176 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9714 total energy-change (2. order) : 0.5755667E+02 (-0.1151270E+02) number of electron 674.0000011 magnetization 66.4700850 augmentation part 198.5410832 magnetization 48.0336681 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 0.089349 electrons x Angstroem Tr[quadrupol] -14305.683898 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000234 eV added-field ion interaction -0.057973 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67291E+01 rms(broyden)= 0.67289E+01 rms(prec ) = 0.69211E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0608 1.0608 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.59413115 Ewald energy TEWEN = 355075.56250133 -Hartree energ DENC = -404837.61969920 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 378.49612288 PAW double counting = 52033.11857438 -50324.29922946 entropy T*S EENTRO = -0.00028585 eigenvalues EBANDS = -2775.63926160 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.83651305 eV energy without entropy = -377.83622721 energy(sigma->0) = -377.83641777 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9950 total energy-change (2. order) :-0.1229800E+03 (-0.1624545E+02) number of electron 674.0000010 magnetization 63.4538960 augmentation part 194.4803036 magnetization 52.3848185 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -1.231973 electrons x Angstroem Tr[quadrupol] -14328.253034 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.044403 eV added-field ion interaction -24.930958 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90114E+01 rms(broyden)= 0.90112E+01 rms(prec ) = 0.10151E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8705 1.3919 0.3491 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.67697692 Ewald energy TEWEN = 355075.56250133 -Hartree energ DENC = -405640.43594962 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.39602714 PAW double counting = 57096.45853838 -55433.61792822 entropy T*S EENTRO = -0.00328521 eigenvalues EBANDS = -2010.80405038 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -500.81653634 eV energy without entropy = -500.81325113 energy(sigma->0) = -500.81544127 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9983 total energy-change (2. order) : 0.9250503E+02 (-0.6421605E+01) number of electron 674.0000011 magnetization 62.0287618 augmentation part 200.6850915 magnetization 47.3337608 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 1.167851 electrons x Angstroem Tr[quadrupol] -14318.398444 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.039901 eV added-field ion interaction 23.633346 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49934E+01 rms(broyden)= 0.49931E+01 rms(prec ) = 0.63005E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8614 1.7471 0.5522 0.2848 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1377.24578244 Ewald energy TEWEN = 355075.56250133 -Hartree energ DENC = -405077.61029864 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.88110449 PAW double counting = 60154.11404072 -58525.09898781 entropy T*S EENTRO = -0.00219426 eigenvalues EBANDS = -2500.35409069 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.31150912 eV energy without entropy = -408.30931485 energy(sigma->0) = -408.31077770 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10225 total energy-change (2. order) :-0.9068081E+02 (-0.4509318E+01) number of electron 674.0000010 magnetization 59.5519490 augmentation part 198.0155877 magnetization 46.6954528 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -2.973577 electrons x Angstroem Tr[quadrupol] -14309.873336 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.258682 eV added-field ion interaction -42.430982 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84690E+01 rms(broyden)= 0.84687E+01 rms(prec ) = 0.11841E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8414 2.1962 0.7472 0.3026 0.1198 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1310.96267383 Ewald energy TEWEN = 355075.56250133 -Hartree energ DENC = -404931.77048063 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.21503220 PAW double counting = 60931.42324908 -59308.55841480 entropy T*S EENTRO = -0.01501693 eigenvalues EBANDS = -2663.76249200 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -498.99231461 eV energy without entropy = -498.97729768 energy(sigma->0) = -498.98730897 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10527 total energy-change (2. order) : 0.1073289E+03 (-0.4413864E+01) number of electron 674.0000011 magnetization 57.8925696 augmentation part 201.5138082 magnetization 40.6655129 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 1.004756 electrons x Angstroem Tr[quadrupol] -14318.045122 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.029535 eV added-field ion interaction 11.339385 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40521E+01 rms(broyden)= 0.40517E+01 rms(prec ) = 0.44775E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7587 2.2989 0.7448 0.3931 0.2519 0.1046 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.96218795 Ewald energy TEWEN = 355075.56250133 -Hartree energ DENC = -405085.37851996 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.59905303 PAW double counting = 62135.04932354 -60523.55004287 entropy T*S EENTRO = 0.00717461 eigenvalues EBANDS = -2448.86573038 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.66341944 eV energy without entropy = -391.67059405 energy(sigma->0) = -391.66581098 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9766 total energy-change (2. order) : 0.1783656E+02 (-0.7833087E+00) number of electron 674.0000011 magnetization 56.8517140 augmentation part 201.5487264 magnetization 40.0531170 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.321582 electrons x Angstroem Tr[quadrupol] -14317.572044 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003025 eV added-field ion interaction 3.629280 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19108E+01 rms(broyden)= 0.19107E+01 rms(prec ) = 0.20670E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7340 1.9517 0.8501 0.8501 0.3498 0.2959 0.1064 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.27859276 Ewald energy TEWEN = 355075.56250133 -Hartree energ DENC = -405100.43902707 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.22971072 PAW double counting = 62501.07705343 -60891.27800065 entropy T*S EENTRO = -0.00537294 eigenvalues EBANDS = -2406.20294541 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.82685453 eV energy without entropy = -373.82148158 energy(sigma->0) = -373.82506354 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10154 total energy-change (2. order) :-0.3892525E+01 (-0.5209913E+00) number of electron 674.0000011 magnetization 56.0248532 augmentation part 200.9699032 magnetization 39.5350616 DIPCOR: dipole corrections for dipol direction 3 min pos 242, dipolmoment 0.000000 0.000000 -0.004687 electrons x Angstroem Tr[quadrupol] -14316.644183 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction 0.017026 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12772E+01 rms(broyden)= 0.12771E+01 rms(prec ) = 0.13349E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6990 1.9013 0.8935 0.8935 0.5016 0.2982 0.2982 0.1064 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66936260 Ewald energy TEWEN = 355075.56250133 -Hartree energ DENC = -405100.18602814 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.39561349 PAW double counting = 61740.22108692 -60120.27545419 entropy T*S EENTRO = -0.00596844 eigenvalues EBANDS = -2414.05112633 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.71937944 eV energy without entropy = -377.71341100 energy(sigma->0) = -377.71738996 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10213 total energy-change (2. order) :-0.2411461E+01 (-0.1362926E+00) number of electron 674.0000011 magnetization 54.1930103 augmentation part 200.8655264 magnetization 37.9254961 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -0.059043 electrons x Angstroem Tr[quadrupol] -14316.812689 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000102 eV added-field ion interaction -0.314015 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11385E+01 rms(broyden)= 0.11385E+01 rms(prec ) = 0.12015E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6926 1.9389 0.9594 0.9594 0.6923 0.1064 0.3177 0.3177 0.2492 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.33822092 Ewald energy TEWEN = 355075.56250133 -Hartree energ DENC = -405111.14206629 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.29651376 PAW double counting = 61715.60149248 -60094.78579004 entropy T*S EENTRO = -0.00496066 eigenvalues EBANDS = -2403.94738513 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.13084032 eV energy without entropy = -380.12587966 energy(sigma->0) = -380.12918677 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10129 total energy-change (2. order) :-0.2607687E+01 (-0.7174886E-01) number of electron 674.0000011 magnetization 51.3243307 augmentation part 200.7188749 magnetization 35.2307170 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -0.090823 electrons x Angstroem Tr[quadrupol] -14317.656316 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000241 eV added-field ion interaction -0.483039 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98503E+00 rms(broyden)= 0.98502E+00 rms(prec ) = 0.10288E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7567 2.0867 1.1798 1.1798 0.8459 0.5649 0.1064 0.3227 0.2986 0.2258 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.16905788 Ewald energy TEWEN = 355075.56250133 -Hartree energ DENC = -405142.92777402 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.35140008 PAW double counting = 61786.77061481 -60165.71215570 entropy T*S EENTRO = -0.00625660 eigenvalues EBANDS = -2372.89654887 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.73852777 eV energy without entropy = -382.73227118 energy(sigma->0) = -382.73644224 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10738 total energy-change (2. order) :-0.4216195E+01 (-0.9514188E-01) number of electron 674.0000011 magnetization 48.6801765 augmentation part 200.5051397 magnetization 33.0642106 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 -0.026488 electrons x Angstroem Tr[quadrupol] -14319.061675 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000021 eV added-field ion interaction -0.061844 eV (added to PSCEN) Broyden mixing: rms(total) = 0.96744E+00 rms(broyden)= 0.96741E+00 rms(prec ) = 0.10285E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7502 2.1862 1.2519 1.2519 0.9547 0.6067 0.1064 0.3477 0.2921 0.2921 0.2126 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.59047306 Ewald energy TEWEN = 355075.56250133 -Hartree energ DENC = -405192.88755931 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.64481501 PAW double counting = 61837.66651035 -60216.13941140 entropy T*S EENTRO = -0.00778963 eigenvalues EBANDS = -2325.33489556 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.95472284 eV energy without entropy = -386.94693321 energy(sigma->0) = -386.95212630 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10731 total energy-change (2. order) :-0.3327235E+01 (-0.7143738E-01) number of electron 674.0000011 magnetization 45.8652729 augmentation part 200.3466690 magnetization 30.6378403 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 0.016300 electrons x Angstroem Tr[quadrupol] -14320.172235 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000008 eV added-field ion interaction -0.010576 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75898E+00 rms(broyden)= 0.75896E+00 rms(prec ) = 0.84787E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7432 2.1133 1.2376 1.2376 0.9854 0.6868 0.6868 0.1064 0.3158 0.3158 0.2749 0.2147 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64175366 Ewald energy TEWEN = 355075.56250133 -Hartree energ DENC = -405231.38385780 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.51822173 PAW double counting = 61823.40400567 -60201.44085140 entropy T*S EENTRO = -0.00933909 eigenvalues EBANDS = -2288.52502512 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.28195770 eV energy without entropy = -390.27261861 energy(sigma->0) = -390.27884467 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11383 total energy-change (2. order) :-0.3726517E+01 (-0.1054437E+00) number of electron 674.0000011 magnetization 41.3939361 augmentation part 200.2063624 magnetization 26.8864593 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 -0.080329 electrons x Angstroem Tr[quadrupol] -14320.885009 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000189 eV added-field ion interaction 0.052121 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66611E+00 rms(broyden)= 0.66609E+00 rms(prec ) = 0.69593E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8191 2.3147 2.3147 0.9729 0.9729 0.9509 0.7082 0.1064 0.3998 0.3093 0.3093 0.2559 0.2140 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.70426974 Ewald energy TEWEN = 355075.56250133 -Hartree energ DENC = -405253.96271852 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.25302237 PAW double counting = 61722.53858222 -60099.87520074 entropy T*S EENTRO = -0.01149133 eigenvalues EBANDS = -2268.16807283 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.00847445 eV energy without entropy = -393.99698312 energy(sigma->0) = -394.00464401 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12175 total energy-change (2. order) :-0.5441430E+01 (-0.2046372E+00) number of electron 674.0000011 magnetization 38.8094777 augmentation part 200.1275139 magnetization 25.9094329 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.222353 electrons x Angstroem Tr[quadrupol] -14321.183271 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001446 eV added-field ion interaction -7.153349 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78587E+00 rms(broyden)= 0.78585E+00 rms(prec ) = 0.92457E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8125 2.5080 2.5080 0.9931 0.9931 0.8059 0.8059 0.4392 0.1064 0.3434 0.3018 0.2907 0.2544 0.2132 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.49754192 Ewald energy TEWEN = 355075.56250133 -Hartree energ DENC = -405271.49734378 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.13627975 PAW double counting = 61528.39119792 -59904.14480094 entropy T*S EENTRO = -0.01058292 eigenvalues EBANDS = -2247.33533091 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.44990433 eV energy without entropy = -399.43932141 energy(sigma->0) = -399.44637669 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11314 total energy-change (2. order) :-0.2355191E+01 (-0.7777679E-01) number of electron 674.0000011 magnetization 36.1380594 augmentation part 200.1139329 magnetization 24.2935714 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.230339 electrons x Angstroem Tr[quadrupol] -14321.284877 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001552 eV added-field ion interaction -10.846511 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69010E+00 rms(broyden)= 0.69009E+00 rms(prec ) = 0.78303E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7965 2.5949 2.5949 1.0410 1.0410 0.7851 0.7851 0.4426 0.4426 0.1064 0.2986 0.2986 0.2835 0.2248 0.2122 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.80427443 Ewald energy TEWEN = 355075.56250133 -Hartree energ DENC = -405272.58601866 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.65725386 PAW double counting = 61441.49670086 -59816.45676898 entropy T*S EENTRO = -0.02134405 eigenvalues EBANDS = -2244.21232719 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.80509510 eV energy without entropy = -401.78375105 energy(sigma->0) = -401.79798041 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11493 total energy-change (2. order) :-0.2431406E+01 (-0.7012706E-01) number of electron 674.0000011 magnetization 31.7391726 augmentation part 200.0885673 magnetization 21.1081240 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.200229 electrons x Angstroem Tr[quadrupol] -14321.494135 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001173 eV added-field ion interaction -9.428629 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58158E+00 rms(broyden)= 0.58157E+00 rms(prec ) = 0.61540E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8142 2.7326 2.7326 1.1763 1.1763 0.7033 0.7033 0.6192 0.6192 0.1064 0.3454 0.3149 0.3149 0.2561 0.2138 0.1991 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.22253563 Ewald energy TEWEN = 355075.56250133 -Hartree energ DENC = -405269.42015458 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.84935968 PAW double counting = 61395.60901668 -59770.31544248 entropy T*S EENTRO = -0.01767503 eigenvalues EBANDS = -2249.67727555 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.23650100 eV energy without entropy = -404.21882598 energy(sigma->0) = -404.23060933 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12264 total energy-change (2. order) :-0.3307983E+01 (-0.1205346E+00) number of electron 674.0000010 magnetization 24.3612992 augmentation part 200.0662142 magnetization 15.1024317 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.189154 electrons x Angstroem Tr[quadrupol] -14321.699876 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001047 eV added-field ion interaction -8.907130 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46429E+00 rms(broyden)= 0.46428E+00 rms(prec ) = 0.48888E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0311 6.0971 2.1271 1.4484 1.4484 0.8520 0.8520 0.8114 0.5717 0.5717 0.1064 0.3166 0.3166 0.3114 0.2575 0.2129 0.1959 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.74416058 Ewald energy TEWEN = 355075.56250133 -Hartree energ DENC = -405261.27626611 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.10833203 PAW double counting = 61386.75845622 -59762.09808885 entropy T*S EENTRO = -0.00662961 eigenvalues EBANDS = -2258.28758258 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.54448368 eV energy without entropy = -407.53785408 energy(sigma->0) = -407.54227381 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13551 total energy-change (2. order) :-0.3756259E+01 (-0.2448754E+00) number of electron 674.0000010 magnetization 21.4393313 augmentation part 200.0587907 magnetization 15.4131736 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.170552 electrons x Angstroem Tr[quadrupol] -14321.967535 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000851 eV added-field ion interaction -7.013452 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55399E+00 rms(broyden)= 0.55397E+00 rms(prec ) = 0.57830E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0558 7.0686 2.0982 1.5444 1.5444 0.8932 0.8932 0.7818 0.5903 0.5903 0.1064 0.3294 0.3294 0.2872 0.2652 0.2143 0.2212 0.1909 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.63803512 Ewald energy TEWEN = 355075.56250133 -Hartree energ DENC = -405241.89788809 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.95160270 PAW double counting = 61411.36486007 -59788.20253986 entropy T*S EENTRO = -0.02907111 eigenvalues EBANDS = -2278.63887591 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.30074243 eV energy without entropy = -411.27167132 energy(sigma->0) = -411.29105206 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11190 total energy-change (2. order) :-0.1775803E+01 (-0.3343910E-01) number of electron 674.0000010 magnetization 21.4285340 augmentation part 200.0555798 magnetization 16.8845483 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.153557 electrons x Angstroem Tr[quadrupol] -14321.821180 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000690 eV added-field ion interaction -5.856434 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55509E+00 rms(broyden)= 0.55508E+00 rms(prec ) = 0.57419E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9970 6.9852 2.0904 1.5277 1.5277 0.8860 0.8860 0.7902 0.5892 0.5892 0.1064 0.3302 0.3302 0.2828 0.2727 0.2391 0.2133 0.1931 0.1066 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.79521411 Ewald energy TEWEN = 355075.56250133 -Hartree energ DENC = -405225.97268743 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.20082568 PAW double counting = 61409.01355776 -59786.35458042 entropy T*S EENTRO = -0.02466564 eigenvalues EBANDS = -2295.24734391 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.07654521 eV energy without entropy = -413.05187957 energy(sigma->0) = -413.06832333 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10653 total energy-change (2. order) :-0.3352964E+00 (-0.2287532E-02) number of electron 674.0000010 magnetization 21.4147733 augmentation part 200.0604975 magnetization 16.8771584 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.153765 electrons x Angstroem Tr[quadrupol] -14321.806157 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000692 eV added-field ion interaction -5.864345 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55249E+00 rms(broyden)= 0.55249E+00 rms(prec ) = 0.57157E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9455 7.0148 2.1028 1.5278 1.5278 0.8865 0.8865 0.7917 0.5870 0.5870 0.1064 0.3301 0.3301 0.2843 0.2704 0.2365 0.2134 0.1929 0.0443 0.0443 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.78730088 Ewald energy TEWEN = 355075.56250133 -Hartree energ DENC = -405225.89570150 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.86206112 PAW double counting = 61408.96530151 -59786.31709432 entropy T*S EENTRO = -0.02480219 eigenvalues EBANDS = -2295.30204172 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.41184158 eV energy without entropy = -413.38703939 energy(sigma->0) = -413.40357418 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11474 total energy-change (2. order) : 0.3037357E-02 (-0.5727590E-03) number of electron 674.0000010 magnetization 21.4587576 augmentation part 200.0609120 magnetization 16.9326071 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.153630 electrons x Angstroem Tr[quadrupol] -14321.803215 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000690 eV added-field ion interaction -5.859203 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55301E+00 rms(broyden)= 0.55301E+00 rms(prec ) = 0.57212E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9142 7.0358 2.0854 1.5288 1.5288 0.8872 0.8872 0.7995 0.5816 0.5816 0.2242 0.3281 0.3281 0.2919 0.2615 0.1064 0.2123 0.2008 0.1416 0.1362 0.1362 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.79244439 Ewald energy TEWEN = 355075.56250133 -Hartree energ DENC = -405225.83634821 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.86430686 PAW double counting = 61408.30335612 -59785.65186767 entropy T*S EENTRO = -0.02470521 eigenvalues EBANDS = -2295.36912512 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.40880422 eV energy without entropy = -413.38409901 energy(sigma->0) = -413.40056915 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10054 total energy-change (2. order) : 0.5535198E-02 (-0.2286464E-03) number of electron 674.0000010 magnetization 22.0509365 augmentation part 200.0578733 magnetization 17.4687950 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.158163 electrons x Angstroem Tr[quadrupol] -14321.816490 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000732 eV added-field ion interaction -6.032093 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55591E+00 rms(broyden)= 0.55591E+00 rms(prec ) = 0.57763E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9404 7.2930 1.9887 1.5237 1.5237 0.7259 0.8871 0.8871 0.8276 0.5755 0.5755 0.4211 0.4211 0.1064 0.3391 0.3391 0.2937 0.2937 0.2546 0.2130 0.1946 0.0651 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.61951257 Ewald energy TEWEN = 355075.56250133 -Hartree energ DENC = -405226.93912834 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.89211241 PAW double counting = 61420.95520138 -59798.35242113 entropy T*S EENTRO = -0.02491716 eigenvalues EBANDS = -2294.06676340 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.40326902 eV energy without entropy = -413.37835187 energy(sigma->0) = -413.39496331 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15624 total energy-change (2. order) : 0.2671531E+00 (-0.6718921E-02) number of electron 674.0000010 magnetization 23.3184777 augmentation part 200.0665017 magnetization 18.1360893 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.174766 electrons x Angstroem Tr[quadrupol] -14321.920671 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000894 eV added-field ion interaction -6.665307 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53816E+00 rms(broyden)= 0.53816E+00 rms(prec ) = 0.55774E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9474 7.5440 1.8923 1.5378 1.5378 1.1683 0.8932 0.8932 0.8252 0.5191 0.5191 0.5793 0.5793 0.1064 0.3442 0.3442 0.2919 0.2919 0.2517 0.2517 0.2130 0.1947 0.0653 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.98613743 Ewald energy TEWEN = 355075.56250133 -Hartree energ DENC = -405233.15801412 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.22534745 PAW double counting = 61487.48397925 -59865.05449457 entropy T*S EENTRO = -0.02889599 eigenvalues EBANDS = -2287.10331003 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.13611593 eV energy without entropy = -413.10721994 energy(sigma->0) = -413.12648393 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17618 total energy-change (2. order) : 0.7193422E+00 (-0.2700258E-01) number of electron 674.0000010 magnetization 24.9703954 augmentation part 200.1446829 magnetization 18.3937650 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.204502 electrons x Angstroem Tr[quadrupol] -14322.005866 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001223 eV added-field ion interaction -7.799378 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54209E+00 rms(broyden)= 0.54208E+00 rms(prec ) = 0.55658E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9492 7.6711 1.6148 1.8303 1.5580 1.5580 0.8883 0.8883 0.8072 0.5566 0.5566 0.5810 0.5810 0.1064 0.3672 0.3672 0.3217 0.3130 0.3130 0.2565 0.1946 0.2130 0.2237 0.0653 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.85173591 Ewald energy TEWEN = 355075.56250133 -Hartree energ DENC = -405238.60809800 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.95552300 PAW double counting = 61635.54229492 -60013.65581912 entropy T*S EENTRO = -0.02867435 eigenvalues EBANDS = -2279.98687073 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.41677373 eV energy without entropy = -412.38809938 energy(sigma->0) = -412.40721561 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17723 total energy-change (2. order) : 0.1335526E+01 (-0.3587810E-01) number of electron 674.0000011 magnetization 28.0288504 augmentation part 200.2545976 magnetization 19.9569295 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.245874 electrons x Angstroem Tr[quadrupol] -14322.034616 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001769 eV added-field ion interaction -9.377237 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62851E+00 rms(broyden)= 0.62851E+00 rms(prec ) = 0.63949E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9789 7.8223 2.4595 1.6889 1.6277 1.6277 0.8659 0.8659 0.6847 0.6847 0.7783 0.6363 0.6363 0.5104 0.1064 0.3581 0.3581 0.3027 0.3027 0.2735 0.2545 0.2130 0.1946 0.1771 0.0653 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.27333257 Ewald energy TEWEN = 355075.56250133 -Hartree energ DENC = -405242.80992818 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.21315639 PAW double counting = 61792.08513549 -60170.78425739 entropy T*S EENTRO = -0.01366465 eigenvalues EBANDS = -2273.55815637 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.08124750 eV energy without entropy = -411.06758285 energy(sigma->0) = -411.07669261 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17909 total energy-change (2. order) : 0.3179235E+01 (-0.1244754E+00) number of electron 674.0000011 magnetization 29.9667415 augmentation part 200.4789050 magnetization 20.2240901 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.333285 electrons x Angstroem Tr[quadrupol] -14322.042595 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003250 eV added-field ion interaction -12.710975 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84537E+00 rms(broyden)= 0.84536E+00 rms(prec ) = 0.85271E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9544 7.5510 2.8621 1.6580 1.6580 1.6491 0.8693 0.8693 0.7144 0.7144 0.7769 0.6192 0.6192 0.4963 0.1064 0.3647 0.3468 0.3205 0.2903 0.2903 0.2540 0.2130 0.1941 0.1905 0.1660 0.0653 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.93811291 Ewald energy TEWEN = 355075.56250133 -Hartree energ DENC = -405250.68399034 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.96813800 PAW double counting = 62035.84515523 -60415.43783136 entropy T*S EENTRO = -0.00870281 eigenvalues EBANDS = -2261.03602926 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.90201300 eV energy without entropy = -407.89331018 energy(sigma->0) = -407.89911206 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16998 total energy-change (2. order) : 0.3155465E+01 (-0.8042423E-01) number of electron 674.0000011 magnetization 24.5452241 augmentation part 200.5891143 magnetization 13.9882381 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.387330 electrons x Angstroem Tr[quadrupol] -14322.149465 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004389 eV added-field ion interaction -14.772173 eV (added to PSCEN) Broyden mixing: rms(total) = 0.96608E+00 rms(broyden)= 0.96608E+00 rms(prec ) = 0.97345E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9610 8.8917 1.7085 1.6385 1.6385 1.1746 1.1746 0.8794 0.8794 0.7022 0.7022 0.7010 0.7010 0.7324 0.5570 0.1064 0.3493 0.3493 0.3429 0.2995 0.2995 0.2548 0.2548 0.2130 0.1946 0.1745 0.0653 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.87577545 Ewald energy TEWEN = 355075.56250133 -Hartree energ DENC = -405260.61653549 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.55215729 PAW double counting = 62166.48393187 -60546.45145419 entropy T*S EENTRO = -0.01425544 eigenvalues EBANDS = -2248.08930246 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.74654833 eV energy without entropy = -404.73229289 energy(sigma->0) = -404.74179651 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17882 total energy-change (2. order) :-0.4349842E+01 (-0.3408457E+00) number of electron 674.0000011 magnetization 18.9944678 augmentation part 200.4094174 magnetization 10.5350181 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.234764 electrons x Angstroem Tr[quadrupol] -14321.630712 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001612 eV added-field ion interaction -6.852177 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68888E+00 rms(broyden)= 0.68887E+00 rms(prec ) = 0.69606E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0814 11.5381 1.4359 1.4359 1.7213 1.7213 1.7822 0.9745 0.9745 0.8278 0.8278 0.6854 0.6854 0.6101 0.6101 0.1064 0.4335 0.4071 0.3579 0.3020 0.3020 0.3032 0.2549 0.2532 0.2130 0.1946 0.1745 0.0653 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.79854792 Ewald energy TEWEN = 355075.56250133 -Hartree energ DENC = -405220.12527494 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.12344000 PAW double counting = 61880.86534802 -60260.28631122 entropy T*S EENTRO = -0.00883311 eigenvalues EBANDS = -2297.97644174 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.09639043 eV energy without entropy = -409.08755732 energy(sigma->0) = -409.09344606 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17918 total energy-change (2. order) :-0.2774856E+01 (-0.1143227E+00) number of electron 674.0000011 magnetization 14.1719891 augmentation part 200.3369773 magnetization 8.9706133 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.098444 electrons x Angstroem Tr[quadrupol] -14320.509829 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000284 eV added-field ion interaction -3.167048 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58245E+00 rms(broyden)= 0.58243E+00 rms(prec ) = 0.59547E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1575 14.0628 1.8671 1.8671 1.8084 1.4351 1.4351 1.0221 1.0221 0.8536 0.8536 0.6635 0.6635 0.6202 0.6202 0.5100 0.1064 0.3547 0.3547 0.3082 0.3082 0.3040 0.2629 0.2542 0.2130 0.1947 0.2048 0.1740 0.0653 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.48500578 Ewald energy TEWEN = 355075.56250133 -Hartree energ DENC = -405160.62529113 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.23162626 PAW double counting = 61651.07411962 -60030.35662382 entropy T*S EENTRO = -0.03113004 eigenvalues EBANDS = -2361.16208789 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.87124657 eV energy without entropy = -411.84011653 energy(sigma->0) = -411.86086989 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17729 total energy-change (2. order) :-0.1303879E+01 (-0.3880343E-01) number of electron 674.0000010 magnetization 11.5250248 augmentation part 200.3429503 magnetization 8.8690765 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.006710 electrons x Angstroem Tr[quadrupol] -14319.343091 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction 0.175822 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57139E+00 rms(broyden)= 0.57137E+00 rms(prec ) = 0.58028E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1862 15.6894 1.9298 1.9298 1.8257 1.4211 1.4211 1.0660 1.0660 0.8248 0.8248 0.6404 0.6404 0.6201 0.6201 0.5237 0.1064 0.3463 0.3463 0.3280 0.3280 0.2870 0.2870 0.2534 0.2129 0.2306 0.1941 0.1957 0.1746 0.0653 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.82815823 Ewald energy TEWEN = 355075.56250133 -Hartree energ DENC = -405108.30228402 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.59304379 PAW double counting = 61492.40182131 -59871.79452646 entropy T*S EENTRO = -0.00579318 eigenvalues EBANDS = -2416.40867974 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.17512544 eV energy without entropy = -413.16933226 energy(sigma->0) = -413.17319438 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16161 total energy-change (2. order) :-0.1002706E+00 (-0.8883695E-02) number of electron 674.0000010 magnetization 11.0926131 augmentation part 200.3463502 magnetization 9.3255748 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.055244 electrons x Angstroem Tr[quadrupol] -14318.861678 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000089 eV added-field ion interaction 1.282777 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54308E+00 rms(broyden)= 0.54307E+00 rms(prec ) = 0.55456E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1547 15.8408 1.9244 1.9244 1.8357 1.4209 1.4209 1.0698 1.0698 0.8204 0.8204 0.6366 0.6366 0.6167 0.6167 0.5233 0.1064 0.3313 0.3313 0.3152 0.3152 0.2853 0.2738 0.2534 0.2278 0.2278 0.2130 0.1946 0.1750 0.1474 0.0653 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.93502589 Ewald energy TEWEN = 355075.56250133 -Hartree energ DENC = -405086.25472084 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.33717709 PAW double counting = 61402.80167442 -59782.13660678 entropy T*S EENTRO = 0.01082065 eigenvalues EBANDS = -2439.48190112 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.27539606 eV energy without entropy = -413.28621671 energy(sigma->0) = -413.27900294 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10997 total energy-change (2. order) : 0.1765921E+00 (-0.4321949E-03) number of electron 674.0000010 magnetization 11.0638858 augmentation part 200.3347892 magnetization 9.4178404 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.062996 electrons x Angstroem Tr[quadrupol] -14318.811309 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000116 eV added-field ion interaction 1.274827 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53199E+00 rms(broyden)= 0.53199E+00 rms(prec ) = 0.54320E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1400 15.8202 1.8943 1.8943 1.8574 1.4342 1.4342 1.0632 1.0632 0.8233 0.8233 0.6563 0.6563 0.6197 0.6197 0.4126 0.4126 0.5054 0.1064 0.3561 0.3561 0.3187 0.3187 0.2888 0.2888 0.2538 0.2448 0.2130 0.1946 0.1744 0.1686 0.0653 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.92704813 Ewald energy TEWEN = 355075.56250133 -Hartree energ DENC = -405084.83247167 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.49982980 PAW double counting = 61382.38367005 -59761.62898135 entropy T*S EENTRO = 0.01272940 eigenvalues EBANDS = -2440.97376299 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.09880400 eV energy without entropy = -413.11153340 energy(sigma->0) = -413.10304713 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12469 total energy-change (2. order) :-0.3509207E-01 (-0.1314457E-02) number of electron 674.0000010 magnetization 9.2450887 augmentation part 200.2816954 magnetization 7.6597240 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.053210 electrons x Angstroem Tr[quadrupol] -14318.939002 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000083 eV added-field ion interaction 1.076794 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52191E+00 rms(broyden)= 0.52191E+00 rms(prec ) = 0.53177E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1875 16.9589 1.8582 1.8100 1.8100 1.3970 1.3970 1.0941 1.0941 1.0484 1.0484 0.8123 0.8123 0.6597 0.6597 0.6255 0.6255 0.5165 0.4134 0.4134 0.1064 0.3316 0.3316 0.2965 0.2965 0.2604 0.2595 0.2517 0.2130 0.1946 0.1745 0.1651 0.0653 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.72904903 Ewald energy TEWEN = 355075.56250133 -Hartree energ DENC = -405092.39289870 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.51799206 PAW double counting = 61367.60730842 -59746.57845526 entropy T*S EENTRO = 0.01274553 eigenvalues EBANDS = -2433.54277179 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.13389607 eV energy without entropy = -413.14664159 energy(sigma->0) = -413.13814458 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16603 total energy-change (2. order) :-0.3314059E-01 (-0.1062686E-01) number of electron 674.0000010 magnetization 4.5487715 augmentation part 200.1497324 magnetization 3.3310084 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.047830 electrons x Angstroem Tr[quadrupol] -14319.012996 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000067 eV added-field ion interaction 0.967909 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45910E+00 rms(broyden)= 0.45910E+00 rms(prec ) = 0.47000E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2733 19.6364 1.8575 1.8575 1.7526 1.6330 1.6330 1.3048 1.3048 1.0769 1.0769 0.7802 0.7802 0.6395 0.6395 0.6192 0.6192 0.6170 0.4469 0.4469 0.1064 0.3549 0.3549 0.3007 0.3007 0.3081 0.2130 0.2580 0.2538 0.2455 0.1946 0.1745 0.1653 0.0653 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.62018004 Ewald energy TEWEN = 355075.56250133 -Hartree energ DENC = -405101.72070793 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.53408082 PAW double counting = 61330.85104105 -59709.35523392 entropy T*S EENTRO = 0.01675021 eigenvalues EBANDS = -2424.62628158 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.16703666 eV energy without entropy = -413.18378687 energy(sigma->0) = -413.17262006 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17575 total energy-change (2. order) : 0.4718312E+00 (-0.1800596E-01) number of electron 674.0000010 magnetization 3.3882476 augmentation part 200.0931943 magnetization 2.9167289 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.090741 electrons x Angstroem Tr[quadrupol] -14318.354533 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000241 eV added-field ion interaction 1.836282 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40907E+00 rms(broyden)= 0.40906E+00 rms(prec ) = 0.42568E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2809 20.4216 1.9879 1.9879 1.7249 1.5833 1.5833 1.3017 1.3017 1.1354 1.1354 0.7976 0.7976 0.6373 0.6373 0.6817 0.6138 0.6138 0.4510 0.4510 0.4350 0.1064 0.3644 0.3182 0.3182 0.2967 0.2967 0.2130 0.2549 0.2549 0.2476 0.1946 0.1745 0.1653 0.0653 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.48837835 Ewald energy TEWEN = 355075.56250133 -Hartree energ DENC = -405079.31995691 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.76910043 PAW double counting = 61256.53570105 -59635.00708889 entropy T*S EENTRO = 0.00603751 eigenvalues EBANDS = -2447.68051161 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.69520543 eV energy without entropy = -412.70124293 energy(sigma->0) = -412.69721793 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13880 total energy-change (2. order) :-0.1246013E+00 (-0.1930967E-02) number of electron 674.0000010 magnetization 3.4407714 augmentation part 200.0916180 magnetization 3.1736289 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.102648 electrons x Angstroem Tr[quadrupol] -14317.865801 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000308 eV added-field ion interaction 1.464714 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38814E+00 rms(broyden)= 0.38814E+00 rms(prec ) = 0.40187E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3085 21.1141 1.9241 1.9241 1.9644 1.9644 1.8277 1.2989 1.2989 1.1236 1.1236 0.8155 0.8155 0.6392 0.6392 0.6715 0.6715 0.6540 0.6540 0.4927 0.4927 0.4256 0.1064 0.3449 0.3449 0.3001 0.3001 0.2995 0.2130 0.2544 0.2544 0.2458 0.1946 0.1745 0.1653 0.0653 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.11674356 Ewald energy TEWEN = 355075.56250133 -Hartree energ DENC = -405065.01876858 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.57066581 PAW double counting = 61238.08401856 -59616.54882984 entropy T*S EENTRO = 0.00240701 eigenvalues EBANDS = -2461.53917792 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.81980676 eV energy without entropy = -412.82221377 energy(sigma->0) = -412.82060910 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13934 total energy-change (2. order) :-0.6465083E+00 (-0.2842124E-02) number of electron 674.0000010 magnetization 2.8589101 augmentation part 200.0703892 magnetization 2.5338665 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 0.079680 electrons x Angstroem Tr[quadrupol] -14317.628088 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000186 eV added-field ion interaction 0.423772 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34712E+00 rms(broyden)= 0.34711E+00 rms(prec ) = 0.35910E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3252 22.1669 1.9666 1.9666 1.9908 1.9908 1.9090 1.3002 1.3002 1.1481 1.1481 0.8738 0.8738 0.6396 0.6396 0.7122 0.7122 0.6728 0.6728 0.5303 0.4565 0.4565 0.1064 0.3489 0.3489 0.3201 0.3001 0.3001 0.2869 0.2130 0.2543 0.2520 0.2476 0.1946 0.1745 0.1653 0.0653 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.07592434 Ewald energy TEWEN = 355075.56250133 -Hartree energ DENC = -405060.82391349 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.99176373 PAW double counting = 61273.32632810 -59651.70757060 entropy T*S EENTRO = 0.00368299 eigenvalues EBANDS = -2464.84566474 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.46631504 eV energy without entropy = -413.46999802 energy(sigma->0) = -413.46754270 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13084 total energy-change (2. order) :-0.5387079E+00 (-0.1620555E-02) number of electron 674.0000010 magnetization 2.1290744 augmentation part 200.0642558 magnetization 1.8786242 DIPCOR: dipole corrections for dipol direction 3 min pos 242, dipolmoment 0.000000 0.000000 0.064967 electrons x Angstroem Tr[quadrupol] -14317.222926 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000123 eV added-field ion interaction -0.235990 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31055E+00 rms(broyden)= 0.31055E+00 rms(prec ) = 0.32164E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3325 22.8987 2.2669 2.2669 1.9528 1.8131 1.8131 1.3007 1.3007 1.0823 1.0823 0.9174 0.9174 0.9200 0.6395 0.6395 0.7152 0.7152 0.5805 0.5805 0.4946 0.4946 0.1064 0.4034 0.3515 0.3414 0.2999 0.2999 0.3026 0.2130 0.1946 0.2551 0.2531 0.2483 0.2347 0.1745 0.1653 0.0653 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.41622433 Ewald energy TEWEN = 355075.56250133 -Hartree energ DENC = -405052.03552474 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.46173049 PAW double counting = 61294.09730686 -59672.42979714 entropy T*S EENTRO = 0.00141108 eigenvalues EBANDS = -2473.02950848 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.00502296 eV energy without entropy = -414.00643405 energy(sigma->0) = -414.00549332 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12366 total energy-change (2. order) :-0.3382730E+00 (-0.9866909E-03) number of electron 674.0000010 magnetization 1.3472753 augmentation part 200.0818599 magnetization 1.2294682 DIPCOR: dipole corrections for dipol direction 3 min pos 240, dipolmoment 0.000000 0.000000 0.064931 electrons x Angstroem Tr[quadrupol] -14316.764463 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000123 eV added-field ion interaction -0.623325 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29031E+00 rms(broyden)= 0.29031E+00 rms(prec ) = 0.30091E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3438 23.5353 2.4783 2.4783 2.0548 1.7903 1.7903 1.3006 1.3006 1.2527 1.0936 1.0936 0.8792 0.8792 0.6393 0.6393 0.7223 0.7223 0.6075 0.6075 0.5036 0.5036 0.4379 0.1064 0.3478 0.3478 0.3142 0.2998 0.2998 0.2840 0.2538 0.2538 0.2459 0.2130 0.0653 0.1946 0.1745 0.1653 0.1887 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.02888916 Ewald energy TEWEN = 355075.56250133 -Hartree energ DENC = -405038.41672345 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.06723893 PAW double counting = 61300.21477001 -59678.60075953 entropy T*S EENTRO = 0.00098065 eigenvalues EBANDS = -2486.15082632 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.34329591 eV energy without entropy = -414.34427656 energy(sigma->0) = -414.34362280 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12830 total energy-change (2. order) :-0.4559312E+00 (-0.1517366E-02) number of electron 674.0000010 magnetization 0.6329126 augmentation part 200.1034982 magnetization 0.6399330 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 0.058165 electrons x Angstroem Tr[quadrupol] -14316.287908 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000099 eV added-field ion interaction -1.079003 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25673E+00 rms(broyden)= 0.25673E+00 rms(prec ) = 0.26616E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3545 24.1209 2.6249 2.4358 2.4358 1.8482 1.8482 1.3002 1.3002 1.3553 1.1519 1.1519 0.8724 0.8724 0.6394 0.6394 0.7185 0.7185 0.6274 0.6274 0.4901 0.4901 0.4853 0.1064 0.3901 0.3432 0.3432 0.3002 0.3002 0.2982 0.2130 0.2591 0.2550 0.2487 0.2464 0.1946 0.0653 0.1745 0.1653 0.1687 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.57323584 Ewald energy TEWEN = 355075.56250133 -Hartree energ DENC = -405021.92747349 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.55991964 PAW double counting = 61309.82970268 -59688.23004907 entropy T*S EENTRO = -0.00027782 eigenvalues EBANDS = -2502.11741953 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.79922711 eV energy without entropy = -414.79894930 energy(sigma->0) = -414.79913451 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12951 total energy-change (2. order) :-0.5332176E+00 (-0.1737234E-02) number of electron 674.0000010 magnetization 0.0250063 augmentation part 200.1393689 magnetization 0.1365706 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.103985 electrons x Angstroem Tr[quadrupol] -14315.924809 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000316 eV added-field ion interaction 2.104311 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22250E+00 rms(broyden)= 0.22250E+00 rms(prec ) = 0.23593E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3694 24.4281 3.6852 2.3033 2.3033 1.8755 1.8755 1.2999 1.2999 1.4214 1.2191 1.2191 0.8966 0.8966 0.6397 0.6397 0.7492 0.7492 0.6314 0.6314 0.5818 0.4853 0.4853 0.4370 0.1064 0.3610 0.3419 0.3419 0.3001 0.3001 0.2957 0.2130 0.1946 0.2556 0.2507 0.2507 0.2405 0.0653 0.1745 0.1653 0.1653 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.75633280 Ewald energy TEWEN = 355075.56250133 -Hartree energ DENC = -405003.87387237 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.97615024 PAW double counting = 61310.18955773 -59688.52441348 entropy T*S EENTRO = -0.00000757 eigenvalues EBANDS = -2523.36932668 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.33244468 eV energy without entropy = -415.33243711 energy(sigma->0) = -415.33244216 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12571 total energy-change (2. order) :-0.5980147E+00 (-0.1507387E-02) number of electron 674.0000010 magnetization -0.2476016 augmentation part 200.1538159 magnetization -0.0546116 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.106663 electrons x Angstroem Tr[quadrupol] -14315.522593 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000333 eV added-field ion interaction 4.386196 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18040E+00 rms(broyden)= 0.18040E+00 rms(prec ) = 0.18688E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3806 24.7590 4.2953 2.2864 2.2864 1.8976 1.8976 1.2997 1.2997 1.5224 1.2687 1.2687 0.9369 0.9369 0.7701 0.7701 0.6398 0.6398 0.6452 0.6452 0.5881 0.5881 0.4856 0.4856 0.4041 0.1064 0.3542 0.3444 0.3148 0.2996 0.2996 0.2952 0.2130 0.1946 0.2553 0.2530 0.2465 0.2391 0.0653 0.1745 0.1653 0.1653 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.03820070 Ewald energy TEWEN = 355075.56250133 -Hartree energ DENC = -404989.27833520 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.34779536 PAW double counting = 61316.58720451 -59694.84382050 entropy T*S EENTRO = 0.00024672 eigenvalues EBANDS = -2540.29488562 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.93045940 eV energy without entropy = -415.93070612 energy(sigma->0) = -415.93054164 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11709 total energy-change (2. order) :-0.3439214E+00 (-0.7289035E-03) number of electron 674.0000010 magnetization -0.3223648 augmentation part 200.1671307 magnetization -0.0975395 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.089952 electrons x Angstroem Tr[quadrupol] -14315.248549 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000237 eV added-field ion interaction 3.967391 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15899E+00 rms(broyden)= 0.15899E+00 rms(prec ) = 0.16362E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3724 24.8447 4.5877 2.3055 2.3055 1.8933 1.8933 1.2996 1.2996 1.5435 1.3343 1.3343 0.9577 0.9577 0.6398 0.6398 0.7741 0.7741 0.6451 0.6451 0.6423 0.6423 0.4822 0.4822 0.4140 0.1064 0.3540 0.3540 0.3120 0.3120 0.2992 0.2992 0.2922 0.2130 0.1946 0.2558 0.2517 0.2487 0.2404 0.0653 0.1745 0.1653 0.1653 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.61949221 Ewald energy TEWEN = 355075.56250133 -Hartree energ DENC = -404980.89577420 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.98528797 PAW double counting = 61315.66506349 -59693.87556127 entropy T*S EENTRO = 0.00026783 eigenvalues EBANDS = -2548.28629144 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.27438078 eV energy without entropy = -416.27464861 energy(sigma->0) = -416.27447005 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11512 total energy-change (2. order) :-0.2658214E+00 (-0.5739077E-03) number of electron 674.0000010 magnetization 0.0514316 augmentation part 200.1870722 magnetization 0.2589528 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.082863 electrons x Angstroem Tr[quadrupol] -14315.029351 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000201 eV added-field ion interaction 3.901941 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14092E+00 rms(broyden)= 0.14092E+00 rms(prec ) = 0.14393E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3899 24.4729 6.0732 2.1124 2.1124 1.8253 1.8253 1.8664 1.2997 1.2997 1.4815 1.4815 0.9711 0.9711 0.8404 0.8404 0.6398 0.6398 0.7302 0.7302 0.6462 0.6462 0.6021 0.4839 0.4839 0.3979 0.1064 0.3746 0.3366 0.3366 0.3000 0.3000 0.2955 0.2130 0.1946 0.2709 0.2549 0.2523 0.2474 0.2380 0.0653 0.1745 0.1653 0.1653 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.55407741 Ewald energy TEWEN = 355075.56250133 -Hartree energ DENC = -404973.08046191 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.69565957 PAW double counting = 61315.47068499 -59693.67307164 entropy T*S EENTRO = 0.00055762 eigenvalues EBANDS = -2556.02078288 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.54020221 eV energy without entropy = -416.54075983 energy(sigma->0) = -416.54038808 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12913 total energy-change (2. order) :-0.3453637E+00 (-0.1246194E-02) number of electron 674.0000010 magnetization 0.2088453 augmentation part 200.2014168 magnetization 0.2761922 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.061836 electrons x Angstroem Tr[quadrupol] -14314.785463 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000112 eV added-field ion interaction 2.911806 eV (added to PSCEN) Broyden mixing: rms(total) = 0.95566E-01 rms(broyden)= 0.95565E-01 rms(prec ) = 0.97389E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4053 24.3924 7.4773 2.2730 2.2730 2.2057 1.8110 1.8110 1.2997 1.2997 1.2563 1.2563 0.9316 0.9316 0.9088 0.9088 0.6398 0.6398 0.7967 0.7967 0.6468 0.6468 0.6582 0.4836 0.4836 0.1064 0.3859 0.3859 0.3451 0.3451 0.3003 0.3003 0.3036 0.3036 0.2130 0.1946 0.2568 0.2553 0.2524 0.2480 0.2380 0.0653 0.1745 0.1653 0.1653 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.56403145 Ewald energy TEWEN = 355075.56250133 -Hartree energ DENC = -404967.49253399 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.35285418 PAW double counting = 61345.86419502 -59724.14266852 entropy T*S EENTRO = 0.00013481 eigenvalues EBANDS = -2560.54471351 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.88556592 eV energy without entropy = -416.88570074 energy(sigma->0) = -416.88561086 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12264 total energy-change (2. order) :-0.1728574E+00 (-0.8039036E-03) number of electron 674.0000010 magnetization 0.1234973 augmentation part 200.2095890 magnetization 0.1127995 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.041141 electrons x Angstroem Tr[quadrupol] -14314.595089 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000050 eV added-field ion interaction 1.937289 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56601E-01 rms(broyden)= 0.56600E-01 rms(prec ) = 0.57506E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4296 24.4685 7.7928 2.1526 2.1526 1.9431 1.9431 1.2832 1.2832 1.1557 1.1557 0.8415 0.8415 0.6460 0.6460 0.7623 0.7623 0.7059 0.5132 0.5132 0.0615 0.4224 0.4224 0.4072 0.4072 0.1159 0.3579 0.3251 0.3219 0.3219 0.1653 0.1660 0.1745 0.1944 0.2128 0.2930 0.2420 0.2490 0.2490 0.2555 0.2571 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.58957706 Ewald energy TEWEN = 355075.56250133 -Hartree energ DENC = -404963.77863470 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.17639616 PAW double counting = 61378.24174688 -59756.64288556 entropy T*S EENTRO = -0.00016488 eigenvalues EBANDS = -2563.15759293 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.05842333 eV energy without entropy = -417.05825845 energy(sigma->0) = -417.05836837 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10783 total energy-change (2. order) :-0.6072098E-01 (-0.1894850E-03) number of electron 674.0000010 magnetization 0.0844086 augmentation part 200.2138397 magnetization 0.0807142 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.026570 electrons x Angstroem Tr[quadrupol] -14314.525362 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000021 eV added-field ion interaction 1.171893 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45444E-01 rms(broyden)= 0.45444E-01 rms(prec ) = 0.46456E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4541 24.5531 8.9606 2.2147 2.2147 1.9314 1.9314 1.3122 1.3122 1.3503 1.0693 1.0693 0.8760 0.8760 0.6225 0.6225 0.6958 0.6958 0.5495 0.5495 0.0638 0.5002 0.5002 0.4308 0.4308 0.1275 0.3629 0.3629 0.3657 0.1654 0.1673 0.1745 0.3170 0.1946 0.2128 0.2933 0.2933 0.2394 0.2566 0.2539 0.2486 0.2486 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.82420968 Ewald energy TEWEN = 355075.56250133 -Hartree energ DENC = -404962.54464317 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.11568669 PAW double counting = 61383.05421439 -59761.47478031 entropy T*S EENTRO = -0.00016884 eigenvalues EBANDS = -2563.60679739 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.11914431 eV energy without entropy = -417.11897547 energy(sigma->0) = -417.11908803 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11445 total energy-change (2. order) :-0.5825009E-01 (-0.3163548E-03) number of electron 674.0000010 magnetization 0.1353992 augmentation part 200.2207275 magnetization 0.1202668 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.014279 electrons x Angstroem Tr[quadrupol] -14314.452832 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000006 eV added-field ion interaction 0.587185 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29671E-01 rms(broyden)= 0.29671E-01 rms(prec ) = 0.30703E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4904 24.5223 10.7820 2.3067 2.3067 1.9453 1.9453 1.3152 1.3152 1.4686 1.1888 1.1888 0.8704 0.8704 0.6266 0.6266 0.7344 0.7344 0.6386 0.5899 0.5899 0.0643 0.4483 0.4483 0.4184 0.4184 0.1250 0.3720 0.3720 0.1654 0.1667 0.1746 0.3241 0.1945 0.2128 0.3099 0.2959 0.2756 0.2374 0.2486 0.2486 0.2566 0.2542 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.23951670 Ewald energy TEWEN = 355075.56250133 -Hartree energ DENC = -404960.94170637 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.05669942 PAW double counting = 61394.04650893 -59772.51976051 entropy T*S EENTRO = -0.00012060 eigenvalues EBANDS = -2564.57166662 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.17739440 eV energy without entropy = -417.17727380 energy(sigma->0) = -417.17735420 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11517 total energy-change (2. order) :-0.5105368E-01 (-0.2981575E-03) number of electron 674.0000010 magnetization 0.0829535 augmentation part 200.2245237 magnetization 0.0385718 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.000413 electrons x Angstroem Tr[quadrupol] -14314.411018 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.015756 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15416E-01 rms(broyden)= 0.15416E-01 rms(prec ) = 0.15808E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4980 24.6692 11.4999 2.3858 1.9533 1.9533 1.3051 1.3051 1.9675 1.8825 1.1786 1.1786 1.0795 0.8763 0.8763 0.6289 0.6289 0.6936 0.6936 0.5797 0.5797 0.5160 0.5160 0.0640 0.4268 0.4268 0.1122 0.3761 0.3559 0.3559 0.1655 0.1657 0.1745 0.3187 0.3130 0.1944 0.2949 0.2128 0.2693 0.2373 0.2561 0.2465 0.2465 0.2524 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.63658215 Ewald energy TEWEN = 355075.56250133 -Hartree energ DENC = -404960.54920135 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.01244981 PAW double counting = 61405.45391819 -59783.96220123 entropy T*S EENTRO = -0.00016223 eigenvalues EBANDS = -2564.33296806 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.22844808 eV energy without entropy = -417.22828585 energy(sigma->0) = -417.22839400 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10754 total energy-change (2. order) :-0.1713159E-01 (-0.6638121E-04) number of electron 674.0000010 magnetization 0.0245168 augmentation part 200.2255491 magnetization -0.0109909 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.007255 electrons x Angstroem Tr[quadrupol] -14314.400908 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction -0.255059 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11274E-01 rms(broyden)= 0.11274E-01 rms(prec ) = 0.11779E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5128 24.8708 12.0321 2.4232 2.4232 1.9745 1.9745 2.1687 1.3031 1.3031 1.1760 1.1760 1.2089 0.8528 0.8528 0.6308 0.6308 0.7429 0.7429 0.6287 0.5618 0.5618 0.0639 0.4306 0.4306 0.4662 0.1120 0.4126 0.3781 0.3465 0.3465 0.1654 0.1657 0.1745 0.1945 0.2128 0.3164 0.3051 0.2959 0.2678 0.2372 0.2560 0.2465 0.2465 0.2526 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.39727700 Ewald energy TEWEN = 355075.56250133 -Hartree energ DENC = -404960.39786438 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.99571671 PAW double counting = 61406.78269294 -59785.30004355 entropy T*S EENTRO = -0.00015687 eigenvalues EBANDS = -2564.23633616 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.24557967 eV energy without entropy = -417.24542280 energy(sigma->0) = -417.24552738 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10967 total energy-change (2. order) :-0.1774084E-01 (-0.5768968E-04) number of electron 674.0000010 magnetization 0.0095989 augmentation part 200.2294607 magnetization -0.0154488 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.012611 electrons x Angstroem Tr[quadrupol] -14314.400471 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000005 eV added-field ion interaction -0.405696 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87119E-02 rms(broyden)= 0.87117E-02 rms(prec ) = 0.92997E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4849 21.5979 11.8671 2.4704 2.4704 1.6909 1.6909 2.1048 1.1966 1.1966 1.0634 0.8991 0.8991 0.6051 0.6051 0.8231 0.8231 0.6259 0.6259 0.4695 0.4695 0.0631 0.0990 0.4460 0.3917 0.3917 0.3461 0.3461 0.1744 0.1654 0.1658 0.1944 0.3212 0.2970 0.2917 0.2643 0.2587 0.2371 0.2525 0.2495 0.2443 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.24663687 Ewald energy TEWEN = 355075.56250133 -Hartree energ DENC = -404960.18911510 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.97515662 PAW double counting = 61407.88726722 -59786.42731271 entropy T*S EENTRO = -0.00011384 eigenvalues EBANDS = -2564.26897420 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.26332051 eV energy without entropy = -417.26320666 energy(sigma->0) = -417.26328256 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9981 total energy-change (2. order) :-0.1000142E-01 (-0.1353636E-04) number of electron 674.0000010 magnetization 0.0667584 augmentation part 200.2315120 magnetization 0.0439146 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.015452 electrons x Angstroem Tr[quadrupol] -14314.405383 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000007 eV added-field ion interaction -0.451020 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73768E-02 rms(broyden)= 0.73767E-02 rms(prec ) = 0.77522E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4767 21.5505 12.1541 2.9135 1.6566 1.6566 2.2449 2.0748 1.2302 1.2302 1.2915 0.9058 0.9058 0.8651 0.8651 0.6048 0.6048 0.6172 0.6172 0.5143 0.4676 0.4676 0.0628 0.0991 0.3851 0.3851 0.4011 0.3399 0.3399 0.1744 0.1654 0.1658 0.1944 0.3168 0.2950 0.2370 0.2771 0.2443 0.2495 0.2525 0.2586 0.2621 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.20131081 Ewald energy TEWEN = 355075.56250133 -Hartree energ DENC = -404960.25570143 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.96469184 PAW double counting = 61408.15996966 -59786.70894485 entropy T*S EENTRO = -0.00012345 eigenvalues EBANDS = -2564.14765913 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.27332193 eV energy without entropy = -417.27319847 energy(sigma->0) = -417.27328078 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11088 total energy-change (2. order) :-0.1619133E-01 (-0.1901675E-04) number of electron 674.0000010 magnetization 0.0581559 augmentation part 200.2333360 magnetization 0.0215220 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.020629 electrons x Angstroem Tr[quadrupol] -14314.427404 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000012 eV added-field ion interaction -0.479019 eV (added to PSCEN) Broyden mixing: rms(total) = 0.80197E-02 rms(broyden)= 0.80195E-02 rms(prec ) = 0.83403E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4735 21.5567 12.3095 3.3338 1.6512 1.6512 2.1313 2.1313 1.5434 1.1998 1.1998 0.9100 0.9100 0.6041 0.6041 0.8203 0.8203 0.8247 0.6238 0.5911 0.4699 0.4699 0.4954 0.0628 0.0992 0.3929 0.3929 0.3498 0.3498 0.1745 0.1654 0.1658 0.1943 0.3258 0.3079 0.2955 0.2679 0.2372 0.2582 0.2443 0.2495 0.2518 0.2518 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.17330627 Ewald energy TEWEN = 355075.56250133 -Hartree energ DENC = -404961.02629524 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.95246993 PAW double counting = 61410.85853664 -59789.42091306 entropy T*S EENTRO = -0.00010641 eigenvalues EBANDS = -2563.33964601 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.28951325 eV energy without entropy = -417.28940684 energy(sigma->0) = -417.28947778 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9020 total energy-change (2. order) :-0.1184776E-01 (-0.7752955E-05) number of electron 674.0000010 magnetization 0.0235362 augmentation part 200.2331242 magnetization -0.0083183 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.023456 electrons x Angstroem Tr[quadrupol] -14314.450948 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000016 eV added-field ion interaction -0.334707 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65736E-02 rms(broyden)= 0.65735E-02 rms(prec ) = 0.67740E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4775 21.6022 12.4071 3.6992 1.6258 1.6258 2.2014 2.2014 1.7757 1.2224 1.2224 0.9070 0.9070 0.9680 0.9680 0.6041 0.6041 0.8558 0.6065 0.6065 0.5448 0.0628 0.4609 0.4609 0.1021 0.4339 0.3885 0.3885 0.3484 0.3484 0.1744 0.1654 0.1659 0.1943 0.3223 0.3054 0.2950 0.2684 0.2370 0.2582 0.2446 0.2531 0.2490 0.2490 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.31761425 Ewald energy TEWEN = 355075.56250133 -Hartree energ DENC = -404961.66371155 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.94357573 PAW double counting = 61410.04340728 -59788.60173170 entropy T*S EENTRO = -0.00013368 eigenvalues EBANDS = -2562.85351598 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.30136101 eV energy without entropy = -417.30122734 energy(sigma->0) = -417.30131645 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9580 total energy-change (2. order) :-0.1014609E-01 (-0.9083815E-05) number of electron 674.0000010 magnetization 0.0124040 augmentation part 200.2314822 magnetization -0.0064838 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.030099 electrons x Angstroem Tr[quadrupol] -14314.409265 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000027 eV added-field ion interaction -1.507128 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56276E-02 rms(broyden)= 0.56274E-02 rms(prec ) = 0.67655E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4757 21.5763 12.4407 4.0969 2.3549 2.3549 1.6108 1.6108 1.9317 1.2622 1.2622 1.0444 0.8940 0.8940 0.6044 0.6044 0.8643 0.8643 0.6632 0.6632 0.5499 0.4680 0.4680 0.4925 0.0629 0.0913 0.3899 0.3899 0.3635 0.3438 0.3438 0.1744 0.1654 0.1658 0.1944 0.3161 0.3027 0.2944 0.2682 0.2369 0.2569 0.2546 0.2443 0.2474 0.2490 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.14518369 Ewald energy TEWEN = 355075.56250133 -Hartree energ DENC = -404962.30897854 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.93596218 PAW double counting = 61407.78102071 -59786.32767057 entropy T*S EENTRO = -0.00016767 eigenvalues EBANDS = -2561.04999154 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.31150711 eV energy without entropy = -417.31133944 energy(sigma->0) = -417.31145122 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8094 total energy-change (2. order) :-0.5351952E-02 (-0.3771967E-05) number of electron 674.0000010 magnetization 0.0142546 augmentation part 200.2311457 magnetization 0.0008379 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.032944 electrons x Angstroem Tr[quadrupol] -14314.399800 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000032 eV added-field ion interaction -1.944477 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34893E-02 rms(broyden)= 0.34891E-02 rms(prec ) = 0.37068E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1912 13.3885 5.0089 4.4670 2.4966 2.2610 1.5015 1.5015 1.7008 1.7008 1.3771 1.0120 0.7593 0.7593 0.5819 0.5819 0.7393 0.7393 0.6795 0.5543 0.4448 0.4448 0.0714 0.0810 0.4161 0.4161 0.1654 0.1654 0.1746 0.3520 0.3520 0.3523 0.3135 0.3010 0.2900 0.2684 0.2378 0.2531 0.2490 0.2443 0.2449 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.70782905 Ewald energy TEWEN = 355075.56250133 -Hartree energ DENC = -404962.66289764 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.93140462 PAW double counting = 61407.01852096 -59785.56124710 entropy T*S EENTRO = -0.00014350 eigenvalues EBANDS = -2560.26346009 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.31685906 eV energy without entropy = -417.31671556 energy(sigma->0) = -417.31681123 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7598 total energy-change (2. order) :-0.3343308E-02 (-0.2969439E-05) number of electron 674.0000010 magnetization 0.0118541 augmentation part 200.2300733 magnetization 0.0004993 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.034420 electrons x Angstroem Tr[quadrupol] -14314.406025 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000035 eV added-field ion interaction -2.031601 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36061E-02 rms(broyden)= 0.36059E-02 rms(prec ) = 0.40804E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1861 13.4137 5.2197 4.5150 2.6117 2.3103 1.5158 1.5158 1.6359 1.6359 1.4356 1.0236 0.8541 0.8541 0.5560 0.5560 0.7569 0.7569 0.7046 0.5596 0.4740 0.4740 0.0679 0.0679 0.4410 0.4031 0.4031 0.1654 0.1654 0.1746 0.3581 0.3275 0.3275 0.3046 0.2917 0.2677 0.2611 0.2366 0.2516 0.2483 0.2430 0.2430 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.62070215 Ewald energy TEWEN = 355075.56250133 -Hartree energ DENC = -404963.14586167 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.93044599 PAW double counting = 61407.17403545 -59785.71380813 entropy T*S EENTRO = -0.00014040 eigenvalues EBANDS = -2559.69871039 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.32020237 eV energy without entropy = -417.32006196 energy(sigma->0) = -417.32015557 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6951 total energy-change (2. order) :-0.1407958E-02 (-0.1857462E-05) number of electron 674.0000010 magnetization 0.0077950 augmentation part 200.2290404 magnetization -0.0004547 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.034793 electrons x Angstroem Tr[quadrupol] -14314.405077 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000035 eV added-field ion interaction -2.053638 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36389E-02 rms(broyden)= 0.36388E-02 rms(prec ) = 0.42161E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1978 13.3789 6.0682 4.4668 2.6889 2.2925 1.6042 1.6042 1.4870 1.4870 1.5522 1.0702 1.0702 1.0211 0.5861 0.5861 0.7635 0.7635 0.7163 0.0669 0.0669 0.5531 0.4635 0.4635 0.5035 0.4211 0.4211 0.1653 0.1653 0.1743 0.1826 0.3587 0.3499 0.3321 0.3164 0.3038 0.2921 0.2692 0.2381 0.2435 0.2467 0.2514 0.2536 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.59866382 Ewald energy TEWEN = 355075.56250133 -Hartree energ DENC = -404963.29727201 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.92980897 PAW double counting = 61406.66336735 -59785.19944893 entropy T*S EENTRO = -0.00012511 eigenvalues EBANDS = -2559.52973904 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.32161033 eV energy without entropy = -417.32148522 energy(sigma->0) = -417.32156862 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6919 total energy-change (2. order) :-0.1392410E-02 (-0.1563934E-05) number of electron 674.0000010 magnetization 0.0107992 augmentation part 200.2284412 magnetization 0.0063183 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.034660 electrons x Angstroem Tr[quadrupol] -14314.408513 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000035 eV added-field ion interaction -1.942348 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37148E-02 rms(broyden)= 0.37147E-02 rms(prec ) = 0.41344E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2271 13.3584 7.5654 4.4668 2.8724 1.6103 1.6103 2.2645 2.0171 1.4099 1.4099 1.1312 1.1312 0.9945 0.5882 0.5882 0.7532 0.7532 0.7310 0.6056 0.5456 0.4560 0.4560 0.0691 0.0691 0.4170 0.4170 0.4033 0.3570 0.1651 0.1651 0.1698 0.1745 0.3277 0.3277 0.3086 0.2925 0.2861 0.2674 0.2378 0.2430 0.2459 0.2525 0.2501 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.70995419 Ewald energy TEWEN = 355075.56250133 -Hartree energ DENC = -404963.39333220 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.92855086 PAW double counting = 61405.98568269 -59784.51977878 entropy T*S EENTRO = -0.00013401 eigenvalues EBANDS = -2559.54708013 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.32300274 eV energy without entropy = -417.32286873 energy(sigma->0) = -417.32295807 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6873 total energy-change (2. order) :-0.1009505E-02 (-0.1114083E-05) number of electron 674.0000010 magnetization -0.0021038 augmentation part 200.2284855 magnetization -0.0056970 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.034498 electrons x Angstroem Tr[quadrupol] -14314.408526 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000035 eV added-field ion interaction -1.830335 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34080E-02 rms(broyden)= 0.34079E-02 rms(prec ) = 0.38360E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2426 13.3869 8.2658 4.6207 3.1857 2.2734 1.5760 1.5760 2.0631 1.4940 1.4940 1.2317 1.0388 0.9914 0.8285 0.7671 0.7671 0.5895 0.5895 0.6178 0.5541 0.4559 0.4559 0.0710 0.0710 0.4498 0.4498 0.4453 0.3682 0.3392 0.3392 0.1674 0.1646 0.1646 0.1744 0.3169 0.3005 0.2930 0.2306 0.2677 0.2403 0.2449 0.2494 0.2494 0.2522 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.82196756 Ewald energy TEWEN = 355075.56250133 -Hartree energ DENC = -404963.36548916 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.92727252 PAW double counting = 61406.04943807 -59784.58496816 entropy T*S EENTRO = -0.00013088 eigenvalues EBANDS = -2559.68523682 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.32401224 eV energy without entropy = -417.32388136 energy(sigma->0) = -417.32396861 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6540 total energy-change (2. order) :-0.4816487E-03 (-0.5811452E-06) number of electron 674.0000010 magnetization 0.0169856 augmentation part 200.2291160 magnetization 0.0169524 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.033932 electrons x Angstroem Tr[quadrupol] -14314.405630 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000034 eV added-field ion interaction -1.699060 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31268E-02 rms(broyden)= 0.31266E-02 rms(prec ) = 0.35096E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9778 8.1955 4.0330 4.0330 2.5376 2.0789 1.5315 1.2152 1.2152 1.0025 1.0025 0.9185 0.9185 0.9579 0.8703 0.8469 0.6504 0.5925 0.5586 0.0818 0.4335 0.4335 0.4091 0.4091 0.3549 0.1739 0.1644 0.1650 0.1679 0.1987 0.2510 0.2510 0.3179 0.3042 0.3042 0.2909 0.2296 0.2676 0.2538 0.2491 0.2441 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.95324370 Ewald energy TEWEN = 355075.56250133 -Hartree energ DENC = -404963.13550839 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.92509777 PAW double counting = 61405.69337766 -59784.22983467 entropy T*S EENTRO = -0.00012335 eigenvalues EBANDS = -2560.04388124 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.32449389 eV energy without entropy = -417.32437054 energy(sigma->0) = -417.32445277 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8324 total energy-change (2. order) : 0.4806859E-03 (-0.5342784E-05) number of electron 674.0000010 magnetization 0.0096169 augmentation part 200.2300672 magnetization 0.0037328 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.035474 electrons x Angstroem Tr[quadrupol] -14314.388946 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000037 eV added-field ion interaction -1.776269 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14260E-02 rms(broyden)= 0.14256E-02 rms(prec ) = 0.14941E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9976 8.9455 4.0183 4.0183 2.6128 2.1216 1.6161 1.6161 1.1243 1.1243 1.0159 0.8920 0.8920 0.9230 0.9230 0.8590 0.6601 0.5912 0.5572 0.5087 0.5087 0.0758 0.3925 0.3925 0.3689 0.3553 0.1739 0.1637 0.1650 0.1678 0.2535 0.2535 0.1934 0.3144 0.3038 0.2922 0.2286 0.2667 0.2667 0.2537 0.2492 0.2440 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.87603180 Ewald energy TEWEN = 355075.56250133 -Hartree energ DENC = -404962.87602272 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.92537671 PAW double counting = 61407.27686565 -59785.81649914 entropy T*S EENTRO = -0.00013704 eigenvalues EBANDS = -2560.22276310 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.32401320 eV energy without entropy = -417.32387616 energy(sigma->0) = -417.32396752 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6405 total energy-change (2. order) :-0.3253848E-03 (-0.3812327E-06) number of electron 674.0000010 magnetization 0.0073210 augmentation part 200.2305184 magnetization 0.0033443 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.034619 electrons x Angstroem Tr[quadrupol] -14314.390281 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000035 eV added-field ion interaction -1.630201 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13558E-02 rms(broyden)= 0.13554E-02 rms(prec ) = 0.17052E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0111 9.5373 4.0412 4.0412 2.6501 2.1527 1.8425 1.6245 1.1293 1.1293 0.9111 0.9111 0.9804 0.9804 0.8601 0.8601 0.6882 0.6882 0.5926 0.5533 0.0539 0.4844 0.4844 0.3866 0.3866 0.2852 0.2852 0.3560 0.1737 0.1643 0.1652 0.1680 0.1929 0.3141 0.3141 0.2983 0.2915 0.2287 0.2542 0.2542 0.2560 0.2507 0.2433 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.02210133 Ewald energy TEWEN = 355075.56250133 -Hartree energ DENC = -404962.72952792 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.92397079 PAW double counting = 61407.07063070 -59785.61085773 entropy T*S EENTRO = -0.00012988 eigenvalues EBANDS = -2560.51366051 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.32433859 eV energy without entropy = -417.32420871 energy(sigma->0) = -417.32429530 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5002 total energy-change (2. order) :-0.3404835E-03 (-0.1545719E-06) number of electron 674.0000010 magnetization 0.0055955 augmentation part 200.2306411 magnetization 0.0024577 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.033870 electrons x Angstroem Tr[quadrupol] -14314.393307 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000034 eV added-field ion interaction -1.493844 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12163E-02 rms(broyden)= 0.12159E-02 rms(prec ) = 0.16312E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0159 9.8825 4.0336 4.0336 2.7481 2.1236 1.9167 1.5277 1.1097 1.1097 1.1940 1.0628 0.8798 0.8798 0.8992 0.8992 0.8520 0.6856 0.0459 0.5955 0.5551 0.5196 0.5196 0.3274 0.3274 0.3764 0.3764 0.3552 0.1739 0.1645 0.1651 0.1676 0.1926 0.3140 0.3140 0.2272 0.2435 0.2530 0.2530 0.2506 0.2540 0.2937 0.2937 0.2878 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.15846062 Ewald energy TEWEN = 355075.56250133 -Hartree energ DENC = -404962.66394429 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.92316917 PAW double counting = 61407.02397971 -59785.56402696 entropy T*S EENTRO = -0.00012900 eigenvalues EBANDS = -2560.71532297 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.32467907 eV energy without entropy = -417.32455007 energy(sigma->0) = -417.32463607 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4075 total energy-change (2. order) :-0.2475053E-03 (-0.9824515E-07) number of electron 674.0000010 magnetization 0.0048827 augmentation part 200.2306124 magnetization 0.0025155 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.033543 electrons x Angstroem Tr[quadrupol] -14314.390822 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000033 eV added-field ion interaction -1.479458 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56534E-03 rms(broyden)= 0.56455E-03 rms(prec ) = 0.67730E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0344 10.2260 4.1289 4.1289 2.5526 2.5526 2.1294 1.5033 1.5033 1.1118 1.1118 1.0536 0.8876 0.8876 0.8881 0.8881 0.8425 0.6608 0.6608 0.0493 0.5676 0.5676 0.5527 0.4814 0.3238 0.3238 0.3698 0.3698 0.3575 0.1739 0.1675 0.1643 0.1651 0.1911 0.3152 0.3152 0.2966 0.2905 0.2272 0.2707 0.2531 0.2531 0.2436 0.2535 0.2506 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.17284702 Ewald energy TEWEN = 355075.56250133 -Hartree energ DENC = -404962.61479038 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.92276148 PAW double counting = 61407.07847497 -59785.61784561 entropy T*S EENTRO = -0.00013422 eigenvalues EBANDS = -2560.77937448 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.32492658 eV energy without entropy = -417.32479236 energy(sigma->0) = -417.32488184 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.3151597E-03 (-0.1856658E-06) number of electron 674.0000010 magnetization 0.0027324 augmentation part 200.2305890 magnetization 0.0008369 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.033022 electrons x Angstroem Tr[quadrupol] -14314.394422 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000032 eV added-field ion interaction -1.357926 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36988E-03 rms(broyden)= 0.36869E-03 rms(prec ) = 0.38453E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0225 10.1698 3.1857 3.0884 3.0884 2.5304 1.7440 1.4258 1.0090 1.0090 1.1613 1.0179 0.9284 0.9284 0.8491 0.7188 0.7188 0.6452 0.5347 0.5347 0.0411 0.4224 0.4224 0.4038 0.3502 0.3502 0.1673 0.1644 0.1652 0.1846 0.3116 0.3021 0.2945 0.2767 0.2767 0.2315 0.2618 0.2452 0.2452 0.2432 0.2529 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.29438016 Ewald energy TEWEN = 355075.56250133 -Hartree energ DENC = -404962.58057501 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.92229241 PAW double counting = 61407.13153545 -59785.67041353 entropy T*S EENTRO = -0.00013531 eigenvalues EBANDS = -2560.93546055 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.32524174 eV energy without entropy = -417.32510642 energy(sigma->0) = -417.32519663 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4416 total energy-change (2. order) :-0.2093374E-03 (-0.1395542E-06) number of electron 674.0000010 magnetization 0.0019002 augmentation part 200.2307312 magnetization 0.0006292 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.032512 electrons x Angstroem Tr[quadrupol] -14314.407913 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000031 eV added-field ion interaction -1.045946 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27436E-03 rms(broyden)= 0.27279E-03 rms(prec ) = 0.29705E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0440 10.3949 3.4074 3.4074 3.0408 3.0408 1.7456 1.4839 1.0137 1.0137 1.1521 1.0297 0.9498 0.9498 0.9034 0.7644 0.7203 0.6440 0.0413 0.5432 0.5103 0.5103 0.4319 0.4319 0.3932 0.1644 0.1650 0.1672 0.1829 0.3330 0.3330 0.3105 0.3026 0.2883 0.2771 0.2771 0.2315 0.2454 0.2454 0.2430 0.2524 0.2599 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.60636120 Ewald energy TEWEN = 355075.56250133 -Hartree energ DENC = -404962.51477209 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.92169004 PAW double counting = 61407.09888717 -59785.63793164 entropy T*S EENTRO = -0.00013260 eigenvalues EBANDS = -2561.31268779 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.32545107 eV energy without entropy = -417.32531847 energy(sigma->0) = -417.32540687 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4651 total energy-change (2. order) :-0.1704177E-03 (-0.1757174E-06) number of electron 674.0000010 magnetization 0.0007286 augmentation part 200.2307508 magnetization -0.0001114 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.032287 electrons x Angstroem Tr[quadrupol] -14314.421759 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000030 eV added-field ion interaction -0.749724 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20056E-03 rms(broyden)= 0.19840E-03 rms(prec ) = 0.22083E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0507 10.4140 3.5577 3.5577 3.1446 3.1446 1.7789 1.5576 1.0185 1.0185 1.2303 1.0835 0.9926 0.9926 0.9103 0.7863 0.6921 0.6772 0.6442 0.0422 0.5141 0.5141 0.4235 0.4235 0.4008 0.1644 0.1650 0.1671 0.1830 0.3408 0.3408 0.3391 0.3080 0.2995 0.2794 0.2794 0.2696 0.2316 0.2566 0.2545 0.2446 0.2446 0.2429 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.90258359 Ewald energy TEWEN = 355075.56250133 -Hartree energ DENC = -404962.48062325 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.92136432 PAW double counting = 61407.10370925 -59785.64262842 entropy T*S EENTRO = -0.00013354 eigenvalues EBANDS = -2561.64302808 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.32562149 eV energy without entropy = -417.32548795 energy(sigma->0) = -417.32557698 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 73) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4029 total energy-change (2. order) :-0.9371251E-04 (-0.1236556E-06) number of electron 674.0000010 magnetization 0.0007353 augmentation part 200.2307949 magnetization 0.0002583 DIPCOR: dipole corrections for dipol direction 3 min pos 241, dipolmoment 0.000000 0.000000 -0.032497 electrons x Angstroem Tr[quadrupol] -14314.470378 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000031 eV added-field ion interaction 0.215005 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33889E-03 rms(broyden)= 0.33761E-03 rms(prec ) = 0.48827E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0729 10.4905 3.9500 3.9500 3.2804 3.0448 1.8991 1.6944 1.0189 1.0189 1.2308 1.0807 1.0184 1.0184 0.9133 0.8817 0.7851 0.7060 0.6383 0.6383 0.0380 0.4661 0.4661 0.4536 0.4536 0.3938 0.1667 0.1647 0.1651 0.1826 0.3283 0.3283 0.3327 0.3170 0.3048 0.3048 0.2791 0.2294 0.2639 0.2574 0.2502 0.2442 0.2442 0.2429 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.86731141 Ewald energy TEWEN = 355075.56250133 -Hartree energ DENC = -404962.45334079 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.92109228 PAW double counting = 61407.08419854 -59785.62341871 entropy T*S EENTRO = -0.00013450 eigenvalues EBANDS = -2562.63455809 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.32571520 eV energy without entropy = -417.32558071 energy(sigma->0) = -417.32567037 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 74) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3477 total energy-change (2. order) :-0.5487174E-04 (-0.7092708E-07) number of electron 674.0000010 magnetization 0.0011747 augmentation part 200.2307888 magnetization 0.0007768 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.032371 electrons x Angstroem Tr[quadrupol] -14314.489969 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000031 eV added-field ion interaction 0.600496 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15293E-03 rms(broyden)= 0.15006E-03 rms(prec ) = 0.18278E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0904 10.5608 5.1650 3.4439 3.2349 3.2349 2.1195 1.6939 1.0214 1.0214 1.2548 1.1057 1.0437 0.9898 0.9898 0.9147 0.8163 0.7234 0.6360 0.6197 0.6197 0.0198 0.4592 0.4592 0.4253 0.4253 0.3939 0.1666 0.1647 0.1651 0.1800 0.3194 0.3194 0.3355 0.3210 0.3077 0.2983 0.2789 0.2306 0.2641 0.2544 0.2501 0.2448 0.2448 0.2422 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.25280343 Ewald energy TEWEN = 355075.56250133 -Hartree energ DENC = -404962.45252073 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.92105198 PAW double counting = 61407.08689657 -59785.62612838 entropy T*S EENTRO = -0.00013307 eigenvalues EBANDS = -2563.02087451 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.32577008 eV energy without entropy = -417.32563700 energy(sigma->0) = -417.32572572 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 75) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3513 total energy-change (2. order) :-0.3725220E-04 (-0.6923175E-07) number of electron 674.0000010 magnetization -0.0005768 augmentation part 200.2307596 magnetization -0.0009937 DIPCOR: dipole corrections for dipol direction 3 min pos 236, dipolmoment 0.000000 0.000000 -0.032329 electrons x Angstroem Tr[quadrupol] -14314.494615 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000031 eV added-field ion interaction 0.696191 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13899E-03 rms(broyden)= 0.13586E-03 rms(prec ) = 0.16195E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1033 10.1118 7.0541 3.2612 2.2483 2.0351 1.6537 1.3265 1.2449 1.1290 1.1290 1.0556 0.9821 0.8566 0.8566 0.0176 0.6817 0.6817 0.6702 0.6702 0.5592 0.4636 0.4330 0.4066 0.4066 0.3915 0.1653 0.1665 0.1826 0.3392 0.3289 0.3127 0.2966 0.2332 0.2351 0.2440 0.2440 0.2760 0.2575 0.2600 0.2639 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.34849794 Ewald energy TEWEN = 355075.56250133 -Hartree energ DENC = -404962.44882290 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.92105414 PAW double counting = 61407.10267047 -59785.64188918 entropy T*S EENTRO = -0.00013280 eigenvalues EBANDS = -2563.12031965 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.32580733 eV energy without entropy = -417.32567453 energy(sigma->0) = -417.32576306 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 76) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3019 total energy-change (2. order) :-0.1245792E-04 (-0.3024668E-07) number of electron 674.0000010 magnetization -0.0003706 augmentation part 200.2307803 magnetization -0.0003288 DIPCOR: dipole corrections for dipol direction 3 min pos 235, dipolmoment 0.000000 0.000000 -0.032369 electrons x Angstroem Tr[quadrupol] -14314.498543 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000031 eV added-field ion interaction 0.793629 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12399E-03 rms(broyden)= 0.12046E-03 rms(prec ) = 0.16791E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1071 10.1222 7.4206 3.2657 2.3859 2.0762 1.6041 1.6041 1.3277 1.0989 1.0989 1.0414 0.9784 0.9159 0.8485 0.6996 0.6996 0.6828 0.6828 0.0178 0.5556 0.5218 0.4621 0.4125 0.4125 0.4004 0.3512 0.1653 0.1665 0.1830 0.3297 0.2048 0.3130 0.2969 0.2865 0.2334 0.2368 0.2431 0.2493 0.2604 0.2624 0.2749 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.44593578 Ewald energy TEWEN = 355075.56250133 -Hartree energ DENC = -404962.41813903 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.92090382 PAW double counting = 61407.08178571 -59785.62100052 entropy T*S EENTRO = -0.00013357 eigenvalues EBANDS = -2563.24830662 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.32581979 eV energy without entropy = -417.32568621 energy(sigma->0) = -417.32577526 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 77) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2701 total energy-change (2. order) :-0.1019688E-04 (-0.1867611E-07) number of electron 674.0000010 magnetization -0.0001719 augmentation part 200.2307717 magnetization -0.0001329 DIPCOR: dipole corrections for dipol direction 3 min pos 235, dipolmoment 0.000000 0.000000 -0.032239 electrons x Angstroem Tr[quadrupol] -14314.498394 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000030 eV added-field ion interaction 0.790432 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58908E-04 rms(broyden)= 0.51086E-04 rms(prec ) = 0.61947E-04 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1236 10.1219 8.0449 3.2373 2.7483 2.0800 1.7243 1.7243 1.3844 1.1515 1.0650 0.9727 0.9727 0.9827 0.8500 0.6964 0.6964 0.0140 0.7094 0.6843 0.5796 0.5594 0.5594 0.4279 0.4279 0.4049 0.1653 0.1666 0.1787 0.1787 0.3512 0.3512 0.3295 0.3135 0.2951 0.2341 0.2362 0.2851 0.2429 0.2490 0.2621 0.2584 0.2752 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.44273956 Ewald energy TEWEN = 355075.56250133 -Hartree energ DENC = -404962.41528383 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.92090668 PAW double counting = 61407.07414455 -59785.61333309 entropy T*S EENTRO = -0.00013287 eigenvalues EBANDS = -2563.24800562 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.32582998 eV energy without entropy = -417.32569711 energy(sigma->0) = -417.32578569 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 78) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2849 total energy-change (2. order) :-0.6284805E-05 (-0.2589297E-07) number of electron 674.0000010 magnetization -0.0001719 augmentation part 200.2307717 magnetization -0.0001329 DIPCOR: dipole corrections for dipol direction 3 min pos 235, dipolmoment 0.000000 0.000000 -0.032102 electrons x Angstroem Tr[quadrupol] -14314.498305 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000030 eV added-field ion interaction 0.787076 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.43938320 Ewald energy TEWEN = 355075.56250133 -Hartree energ DENC = -404962.41304983 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.92090804 PAW double counting = 61407.06682871 -59785.60599966 entropy T*S EENTRO = -0.00013237 eigenvalues EBANDS = -2563.24690899 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.32583627 eV energy without entropy = -417.32570390 energy(sigma->0) = -417.32579215 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.2059 0.5201 0.7215 0.9698 (the norm of the test charge is 1.0000) 1 -73.9001 2 -73.8909 3 -73.8972 4 -73.9014 5 -73.8951 6 -73.8871 7 -73.8913 8 -73.8890 9 -73.9076 10 -73.8914 11 -73.9020 12 -73.8865 13 -73.9012 14 -73.9066 15 -73.9031 16 -73.8971 17 -74.4198 18 -74.4245 19 -74.4049 20 -74.4112 21 -74.4148 22 -74.4143 23 -74.4013 24 -74.4245 25 -74.4066 26 -74.4093 27 -74.4160 28 -74.4131 29 -74.4221 30 -74.4253 31 -74.4223 32 -74.4108 33 -74.4204 34 -74.4083 35 -74.4367 36 -74.4202 37 -74.4186 38 -74.4106 39 -74.4124 40 -74.4235 41 -74.4040 42 -74.4028 43 -74.4094 44 -74.4004 45 -74.3982 46 -74.4140 47 -74.4638 48 -74.4064 49 -73.8784 50 -73.9072 51 -73.9343 52 -73.9237 53 -74.0865 54 -73.8693 55 -73.9041 56 -73.9182 57 -73.9179 58 -73.8964 59 -73.9152 60 -73.8951 61 -73.9148 62 -73.9104 63 -73.8814 64 -73.9186 65 -40.3891 66 -40.3741 67 -39.7090 68 -40.4621 69 -76.6591 70 -76.8500 71 -76.6853 72 -75.7942 73 -95.0929 E-fermi : -0.2480 XC(G=0): -5.1280 alpha+bet : -5.3826 Fermi energy: -0.2479840009 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.1465 1.00000 2 -21.2752 1.00000 3 -20.7473 1.00000 4 -20.4552 1.00000 5 -12.7244 1.00000 6 -9.9081 1.00000 7 -9.8425 1.00000 8 -9.1365 1.00000 9 -8.4943 1.00000 10 -8.0173 1.00000 11 -8.0098 1.00000 12 -8.0071 1.00000 13 -8.0049 1.00000 14 -8.0008 1.00000 15 -7.9980 1.00000 16 -7.4513 1.00000 17 -7.3289 1.00000 18 -7.2464 1.00000 19 -7.0829 1.00000 20 -7.0775 1.00000 21 -7.0727 1.00000 22 -6.9784 1.00000 23 -6.9348 1.00000 24 -6.9322 1.00000 25 -6.9307 1.00000 26 -6.9221 1.00000 27 -6.9171 1.00000 28 -6.9160 1.00000 29 -6.9132 1.00000 30 -6.9072 1.00000 31 -6.7399 1.00000 32 -6.4868 1.00000 33 -6.4730 1.00000 34 -6.4701 1.00000 35 -6.3794 1.00000 36 -6.1760 1.00000 37 -6.1749 1.00000 38 -6.1726 1.00000 39 -6.1703 1.00000 40 -6.1662 1.00000 41 -6.1655 1.00000 42 -6.1617 1.00000 43 -6.1606 1.00000 44 -6.1602 1.00000 45 -6.1573 1.00000 46 -6.1563 1.00000 47 -6.1526 1.00000 48 -6.1506 1.00000 49 -6.1469 1.00000 50 -6.0943 1.00000 51 -6.0692 1.00000 52 -6.0673 1.00000 53 -6.0273 1.00000 54 -6.0090 1.00000 55 -6.0060 1.00000 56 -5.9991 1.00000 57 -5.9960 1.00000 58 -5.9952 1.00000 59 -5.9722 1.00000 60 -5.8347 1.00000 61 -5.8131 1.00000 62 -5.8110 1.00000 63 -5.8065 1.00000 64 -5.7967 1.00000 65 -5.7283 1.00000 66 -5.6872 1.00000 67 -5.6828 1.00000 68 -5.6821 1.00000 69 -5.6781 1.00000 70 -5.6754 1.00000 71 -5.6746 1.00000 72 -5.6571 1.00000 73 -5.3443 1.00000 74 -5.3355 1.00000 75 -5.3332 1.00000 76 -5.3298 1.00000 77 -5.3292 1.00000 78 -5.3186 1.00000 79 -5.2519 1.00000 80 -5.2369 1.00000 81 -5.2226 1.00000 82 -5.1921 1.00000 83 -5.1755 1.00000 84 -5.1709 1.00000 85 -5.1692 1.00000 86 -5.1649 1.00000 87 -5.1625 1.00000 88 -5.1357 1.00000 89 -5.1328 1.00000 90 -5.1304 1.00000 91 -5.1276 1.00000 92 -5.1238 1.00000 93 -5.1188 1.00000 94 -4.7733 1.00000 95 -4.7380 1.00000 96 -4.7291 1.00000 97 -4.7203 1.00000 98 -4.7154 1.00000 99 -4.7123 1.00000 100 -4.6934 1.00000 101 -4.6725 1.00000 102 -4.6696 1.00000 103 -4.6651 1.00000 104 -4.6632 1.00000 105 -4.6602 1.00000 106 -4.6591 1.00000 107 -4.6569 1.00000 108 -4.6536 1.00000 109 -4.6519 1.00000 110 -4.6485 1.00000 111 -4.6425 1.00000 112 -4.6000 1.00000 113 -4.5333 1.00000 114 -4.5305 1.00000 115 -4.5263 1.00000 116 -4.5240 1.00000 117 -4.5235 1.00000 118 -4.5162 1.00000 119 -4.2985 1.00000 120 -4.2466 1.00000 121 -4.2462 1.00000 122 -4.2380 1.00000 123 -4.2309 1.00000 124 -4.2277 1.00000 125 -4.2234 1.00000 126 -4.2214 1.00000 127 -4.2120 1.00000 128 -4.1581 1.00000 129 -4.1547 1.00000 130 -4.1404 1.00000 131 -4.1183 1.00000 132 -4.1060 1.00000 133 -4.0874 1.00000 134 -4.0765 1.00000 135 -4.0754 1.00000 136 -4.0702 1.00000 137 -4.0693 1.00000 138 -3.9881 1.00000 139 -3.9411 1.00000 140 -3.9372 1.00000 141 -3.9336 1.00000 142 -3.9306 1.00000 143 -3.9268 1.00000 144 -3.9154 1.00000 145 -3.9108 1.00000 146 -3.9057 1.00000 147 -3.8740 1.00000 148 -3.7988 1.00000 149 -3.7970 1.00000 150 -3.7074 1.00000 151 -3.7034 1.00000 152 -3.7006 1.00000 153 -3.6978 1.00000 154 -3.6895 1.00000 155 -3.6727 1.00000 156 -3.6106 1.00000 157 -3.5966 1.00000 158 -3.5957 1.00000 159 -3.5725 1.00000 160 -3.4571 1.00000 161 -3.4523 1.00000 162 -3.4457 1.00000 163 -3.4411 1.00000 164 -3.4392 1.00000 165 -3.4380 1.00000 166 -3.3766 1.00000 167 -3.3505 1.00000 168 -3.3457 1.00000 169 -3.3435 1.00000 170 -3.3349 1.00000 171 -3.3257 1.00000 172 -3.3212 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file will overwrite the defaults for pbe. 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-.143E-04 0.276E-04 -.158E-02 ----------------------------------------------------------------------------------------------- -.484E+02 -.141E+02 0.187E+02 -.625E-12 0.853E-13 0.318E-11 0.484E+02 0.141E+02 -.191E+02 -.166E-04 0.272E-03 0.364E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 10.99199 6.36135 0.03289 0.000665 0.001883 -0.008852 9.60831 8.76269 0.02872 0.000629 0.005214 -0.012848 8.22302 6.36191 0.03751 0.001084 0.005871 -0.006190 6.83542 8.76202 0.03862 0.001761 0.003113 0.007885 12.37810 3.96011 0.03515 -0.007065 0.003799 -0.014579 10.99458 1.55965 0.03524 0.000965 -0.001844 0.004955 9.60819 3.96155 0.03417 0.002562 0.002780 0.001565 2.67719 1.56100 0.02715 0.002360 -0.004464 -0.013998 15.15189 8.76214 0.04244 0.001971 0.004643 0.008003 13.76349 6.36234 0.03399 0.000040 0.007819 -0.015448 12.37771 8.76241 0.03473 0.001182 0.003463 -0.009531 5.45082 6.36098 0.03582 0.002710 0.007641 -0.003618 8.22149 1.56024 0.03424 0.002775 0.002171 -0.000030 6.83712 3.96076 0.04008 0.006594 0.000480 -0.010530 5.44980 1.55957 0.03556 0.002651 0.000143 -0.013379 4.06411 3.95981 0.03504 0.001298 0.003327 -0.025091 12.37797 7.15867 2.32714 -0.001462 0.002431 -0.002581 10.99037 4.75744 2.33136 -0.005959 -0.002970 0.005815 9.60571 7.16106 2.32955 0.005579 0.003652 -0.003538 13.76486 4.75844 2.32286 -0.004609 0.002816 -0.022104 10.99254 9.55849 2.33043 -0.001671 -0.004966 0.002753 4.06421 2.35682 2.32601 -0.002008 -0.008320 -0.019652 8.22306 9.55930 2.32380 0.005843 -0.010550 0.017491 12.38017 2.35519 2.32991 -0.014549 -0.020390 -0.018332 8.21981 4.76049 2.33543 0.007412 -0.003825 -0.004029 6.83317 7.15680 2.33754 0.000936 -0.003842 0.009195 5.45009 4.75821 2.33135 0.000596 -0.001983 -0.016494 15.15369 7.15606 2.33475 -0.001274 -0.002679 0.006228 9.60910 2.35620 2.32866 0.001317 -0.012501 0.009526 13.76417 9.55855 2.33179 -0.001250 -0.003344 0.008360 6.83479 2.35819 2.33264 0.011330 -0.009487 -0.005712 16.53751 9.54799 2.34396 0.002202 -0.007743 0.016366 5.45630 3.14973 4.58523 -0.015268 -0.022373 -0.049960 4.05795 5.54887 4.57428 -0.005913 -0.020273 -0.050429 2.66736 3.14733 4.57516 -0.022441 -0.015085 -0.052824 12.37112 5.54786 4.57809 -0.003720 -0.007622 -0.020728 6.83960 0.75518 4.58901 -0.000095 -0.010295 -0.013063 10.99200 7.95101 4.58649 0.000888 -0.001204 -0.013383 4.06242 0.75151 4.58468 -0.005633 -0.000858 -0.010656 13.76395 7.95922 4.58445 -0.002298 -0.006513 -0.009428 9.60417 5.54801 4.59396 0.017638 -0.009849 -0.030588 8.23044 3.15090 4.59111 0.014588 -0.012351 -0.019373 6.83656 5.54985 4.59457 -0.022339 -0.023801 -0.047827 10.98715 3.15086 4.59357 -0.007901 -0.021374 -0.008071 8.22178 7.95346 4.58782 -0.004549 0.018786 -0.028846 1.28711 0.74910 4.58596 -0.002013 -0.024837 0.005799 5.45047 7.93506 4.62189 -0.004038 -0.011243 -0.006181 9.60871 0.75130 4.59049 0.003821 -0.015172 0.005797 6.85017 3.91891 6.88219 -0.009916 -0.025620 -0.037941 5.45098 1.53488 6.88569 -0.017814 -0.018849 0.005234 4.03485 3.90423 6.82763 -0.008493 -0.008596 -0.029187 8.22136 1.54218 6.90077 0.006442 -0.012892 0.008900 5.44354 6.32425 6.88120 -0.000839 -0.029010 0.045052 15.14068 8.75435 6.89250 -0.006706 -0.022982 0.029796 13.73500 6.35246 6.84756 -0.001956 -0.019335 -0.013514 12.37216 8.75116 6.88428 -0.004425 -0.017031 0.019050 2.66984 1.53239 6.88340 -0.017886 -0.014418 0.000293 12.36426 3.94188 6.88651 -0.006968 -0.010583 -0.005860 10.98796 1.54388 6.88832 -0.001400 -0.013703 0.034401 9.60656 3.93859 6.91992 -0.007317 -0.006388 0.007305 9.60487 8.74095 6.88343 0.002645 0.003003 0.018865 8.22868 6.34325 6.88226 0.008338 0.031813 -0.113122 6.84172 8.75038 6.88963 -0.015945 -0.006169 0.039040 10.98524 6.34257 6.88659 -0.003261 0.003608 0.016235 8.56465 3.24620 9.47687 -0.162763 0.212786 -0.443000 8.12068 5.38616 8.97967 0.030445 -0.662193 -1.076535 5.49432 4.84198 9.53332 0.018962 0.144815 0.224306 4.91942 6.30452 9.51691 -0.066377 -0.036503 0.243697 8.03817 5.73056 9.88647 -0.012156 0.477189 2.243514 4.87766 5.45222 9.04327 0.028825 0.341841 0.126431 8.48872 3.30074 10.45383 0.458403 0.110620 0.961952 6.32037 4.28900 11.05198 0.572885 0.530409 0.222502 7.76559 4.62502 11.10826 -0.748063 -0.730084 -2.049259 ----------------------------------------------------------------------------------- total drift: -0.000342 0.000264 0.003312 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.0894504488 eV energy without entropy= -455.0893180799 energy(sigma->0) = -455.08940633 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.375 0.214 7.202 7.791 2 0.375 0.214 7.202 7.791 3 0.375 0.214 7.202 7.791 4 0.375 0.214 7.202 7.791 5 0.375 0.214 7.203 7.792 6 0.376 0.213 7.203 7.792 7 0.375 0.213 7.203 7.792 8 0.374 0.214 7.203 7.791 9 0.375 0.214 7.201 7.791 10 0.375 0.214 7.203 7.791 11 0.375 0.214 7.202 7.791 12 0.376 0.213 7.203 7.791 13 0.375 0.213 7.202 7.791 14 0.375 0.214 7.202 7.791 15 0.375 0.214 7.202 7.791 16 0.375 0.214 7.203 7.792 17 0.365 0.273 7.197 7.835 18 0.366 0.273 7.196 7.835 19 0.365 0.272 7.198 7.836 20 0.365 0.274 7.199 7.838 21 0.365 0.273 7.197 7.836 22 0.365 0.273 7.198 7.836 23 0.365 0.273 7.199 7.836 24 0.366 0.273 7.196 7.835 25 0.365 0.273 7.199 7.836 26 0.365 0.273 7.198 7.836 27 0.366 0.274 7.198 7.837 28 0.365 0.273 7.198 7.836 29 0.365 0.273 7.196 7.833 30 0.366 0.274 7.196 7.835 31 0.366 0.273 7.197 7.836 32 0.365 0.272 7.198 7.835 33 0.366 0.274 7.198 7.838 34 0.366 0.275 7.200 7.841 35 0.367 0.275 7.196 7.838 36 0.366 0.274 7.198 7.838 37 0.365 0.273 7.198 7.836 38 0.365 0.272 7.198 7.835 39 0.365 0.272 7.198 7.835 40 0.366 0.274 7.197 7.837 41 0.365 0.273 7.199 7.837 42 0.365 0.273 7.199 7.837 43 0.366 0.274 7.198 7.838 44 0.365 0.273 7.200 7.838 45 0.365 0.272 7.201 7.838 46 0.365 0.273 7.198 7.836 47 0.366 0.275 7.188 7.830 48 0.365 0.273 7.199 7.837 49 0.376 0.216 7.219 7.810 50 0.376 0.215 7.203 7.794 51 0.371 0.214 7.217 7.801 52 0.377 0.218 7.200 7.795 53 0.357 0.225 7.192 7.774 54 0.374 0.212 7.208 7.795 55 0.375 0.213 7.212 7.800 56 0.376 0.216 7.201 7.793 57 0.376 0.216 7.201 7.793 58 0.375 0.214 7.204 7.793 59 0.376 0.216 7.201 7.793 60 0.377 0.218 7.206 7.801 61 0.376 0.215 7.202 7.793 62 0.379 0.220 7.215 7.814 63 0.374 0.213 7.207 7.793 64 0.376 0.216 7.201 7.793 65 1.146 0.635 0.345 2.125 66 1.171 0.699 0.358 2.228 67 1.131 0.659 0.339 2.129 68 1.172 0.624 0.351 2.147 69 0.150 0.635 0.000 0.785 70 0.147 0.640 0.000 0.787 71 0.149 0.637 0.000 0.786 72 0.153 0.626 0.000 0.779 73 0.525 0.660 0.093 1.278 -------------------------------------------------- tot 29.43 21.44 462.33 513.20 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): 7071.806 User time (sec): 5679.490 System time (sec): 1392.315 Elapsed time (sec): 7077.221 Maximum memory used (kb): 209172. Average memory used (kb): N/A Minor page faults: 729370 Major page faults: 6 Voluntary context switches: 3026