vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/ build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.19 13:20:35 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 0.662 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 4 2.77 8 2.77 23 2.80 21 2.80 19 2.80 3 0.410 0.662 0.001- 1 2.77 7 2.77 2 2.77 14 2.77 12 2.77 4 2.77 19 2.80 25 2.80 26 2.80 4 0.160 0.913 0.001- 6 2.77 8 2.77 9 2.77 2 2.77 12 2.77 3 2.77 23 2.79 32 2.80 26 2.81 5 0.910 0.412 0.001- 7 2.77 8 2.77 6 2.77 16 2.77 10 2.77 1 2.77 20 2.80 18 2.80 24 2.80 6 0.910 0.162 0.001- 8 2.77 5 2.77 4 2.77 9 2.77 7 2.77 13 2.77 29 2.80 24 2.80 32 2.82 7 0.660 0.412 0.001- 5 2.77 1 2.77 3 2.77 14 2.77 6 2.77 13 2.77 18 2.80 29 2.80 25 2.81 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 23 2.80 24 2.80 22 2.80 9 0.910 0.913 0.001- 6 2.77 13 2.77 4 2.77 12 2.77 10 2.77 11 2.77 30 2.80 32 2.80 28 2.80 10 0.910 0.663 0.001- 1 2.77 11 2.77 9 2.77 5 2.77 12 2.77 16 2.77 17 2.80 20 2.80 28 2.80 11 0.660 0.913 0.001- 2 2.77 15 2.77 10 2.77 1 2.77 13 2.77 9 2.77 21 2.80 30 2.80 17 2.80 12 0.160 0.662 0.001- 14 2.77 4 2.77 16 2.77 3 2.77 9 2.77 10 2.77 28 2.80 26 2.80 27 2.80 13 0.660 0.162 0.001- 9 2.77 14 2.77 11 2.77 15 2.77 6 2.77 7 2.77 29 2.80 30 2.80 31 2.81 14 0.410 0.412 0.001- 13 2.77 7 2.77 12 2.77 3 2.77 15 2.77 16 2.77 25 2.80 31 2.80 27 2.80 15 0.410 0.162 0.001- 11 2.77 2 2.77 16 2.77 13 2.77 14 2.77 8 2.77 22 2.80 31 2.80 21 2.80 16 0.160 0.412 0.001- 8 2.77 15 2.77 5 2.77 12 2.77 14 2.77 10 2.77 20 2.80 22 2.80 27 2.80 17 0.744 0.746 0.080- 40 2.76 38 2.76 36 2.77 30 2.77 21 2.77 18 2.77 20 2.77 19 2.77 28 2.77 10 2.80 1 2.80 11 2.80 18 0.744 0.496 0.080- 36 2.75 41 2.77 29 2.77 17 2.77 44 2.77 24 2.77 25 2.77 19 2.77 20 2.77 5 2.80 7 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 2.80 1 2.80 2 2.80 20 0.994 0.496 0.080- 34 2.76 36 2.76 28 2.77 35 2.77 27 2.77 22 2.77 24 2.77 17 2.77 18 2.77 16 2.80 5 2.80 10 2.80 21 0.494 0.996 0.080- 39 2.76 37 2.77 38 2.77 23 2.77 19 2.77 22 2.77 30 2.77 31 2.77 17 2.77 11 2.80 15 2.80 2 2.80 22 0.244 0.246 0.080- 35 2.76 39 2.77 31 2.77 24 2.77 33 2.77 20 2.77 23 2.77 27 2.77 21 2.77 15 2.80 16 2.80 8 2.80 23 0.244 0.996 0.080- 39 2.76 46 2.77 24 2.77 21 2.77 19 2.77 22 2.77 32 2.77 45 2.77 26 2.78 4 2.79 2 2.80 8 2.80 24 0.994 0.246 0.080- 35 2.76 46 2.76 22 2.77 23 2.77 44 2.77 20 2.77 18 2.77 29 2.77 32 2.78 5 2.80 8 2.80 6 2.80 25 0.493 0.496 0.080- 41 2.76 43 2.77 26 2.77 42 2.77 27 2.77 19 2.77 31 2.77 18 2.77 29 2.78 14 2.80 3 2.80 7 2.81 26 0.244 0.745 0.081- 45 2.76 32 2.76 28 2.77 25 2.77 27 2.77 43 2.77 19 2.77 47 2.78 23 2.78 12 2.80 3 2.80 4 2.81 27 0.244 0.496 0.080- 34 2.75 28 2.77 33 2.77 43 2.77 26 2.77 20 2.77 25 2.77 31 2.77 22 2.77 14 2.80 16 2.80 12 2.80 28 0.994 0.745 0.080- 34 2.76 40 2.76 27 2.77 26 2.77 32 2.77 20 2.77 17 2.77 30 2.78 47 2.78 12 2.80 10 2.80 9 2.80 29 0.744 0.246 0.080- 42 2.77 44 2.77 48 2.77 18 2.77 30 2.77 24 2.77 31 2.78 25 2.78 32 2.78 6 2.80 13 2.80 7 2.80 30 0.744 0.995 0.080- 40 2.76 37 2.76 48 2.76 17 2.77 21 2.77 32 2.77 29 2.77 31 2.78 28 2.78 9 2.80 11 2.80 13 2.80 31 0.493 0.246 0.080- 33 2.76 37 2.77 22 2.77 42 2.77 27 2.77 21 2.77 25 2.77 30 2.78 29 2.78 14 2.80 15 2.80 13 2.81 32 0.994 0.995 0.081- 46 2.75 48 2.76 26 2.76 28 2.77 23 2.77 30 2.77 29 2.78 24 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 27 2.77 37 2.77 43 2.77 22 2.77 42 2.77 34 2.77 39 2.78 35 2.78 49 2.79 50 2.80 34 0.077 0.578 0.158- 27 2.75 20 2.76 28 2.76 47 2.76 35 2.77 36 2.77 33 2.77 40 2.78 43 2.78 55 2.79 51 2.79 53 2.80 35 0.077 0.328 0.158- 51 2.74 24 2.76 22 2.76 20 2.77 46 2.77 36 2.77 34 2.77 39 2.77 44 2.77 33 2.78 58 2.80 57 2.81 36 0.827 0.578 0.158- 18 2.75 20 2.76 17 2.77 55 2.77 44 2.77 41 2.77 35 2.77 38 2.77 34 2.77 40 2.78 64 2.80 58 2.81 37 0.578 0.079 0.158- 30 2.76 31 2.77 21 2.77 48 2.77 33 2.77 40 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 2.76 21 2.77 45 2.77 36 2.77 40 2.77 39 2.77 41 2.78 37 2.78 61 2.79 56 2.79 64 2.80 39 0.327 0.078 0.158- 21 2.76 23 2.76 22 2.77 45 2.77 35 2.77 38 2.77 46 2.77 33 2.78 37 2.78 50 2.80 57 2.80 61 2.80 40 0.827 0.829 0.158- 28 2.76 30 2.76 17 2.76 37 2.77 48 2.77 38 2.77 47 2.77 34 2.78 55 2.78 36 2.78 54 2.80 56 2.80 41 0.577 0.578 0.158- 25 2.76 42 2.76 44 2.77 18 2.77 36 2.77 43 2.77 38 2.78 45 2.78 19 2.78 64 2.79 62 2.79 60 2.83 42 0.578 0.328 0.158- 44 2.76 41 2.76 29 2.77 48 2.77 31 2.77 25 2.77 37 2.77 33 2.77 43 2.77 49 2.78 52 2.81 60 2.82 43 0.327 0.578 0.158- 47 2.76 25 2.77 27 2.77 33 2.77 41 2.77 26 2.77 45 2.77 42 2.77 34 2.78 53 2.79 62 2.80 49 2.81 44 0.827 0.328 0.158- 42 2.76 41 2.77 29 2.77 36 2.77 48 2.77 24 2.77 46 2.77 18 2.77 35 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 23 2.77 43 2.77 41 2.78 61 2.79 63 2.79 62 2.81 46 0.077 0.078 0.158- 32 2.75 24 2.76 48 2.77 23 2.77 35 2.77 44 2.77 45 2.77 39 2.77 47 2.78 57 2.79 59 2.80 63 2.80 47 0.078 0.827 0.159- 43 2.76 34 2.76 45 2.77 40 2.77 26 2.78 53 2.78 28 2.78 63 2.78 46 2.78 54 2.79 48 2.79 32 2.79 48 0.827 0.078 0.158- 32 2.76 30 2.76 42 2.77 37 2.77 46 2.77 44 2.77 40 2.77 29 2.77 47 2.79 59 2.79 54 2.80 52 2.81 49 0.414 0.409 0.237- 52 2.74 60 2.75 50 2.77 62 2.78 42 2.78 53 2.79 33 2.79 43 2.81 51 2.81 50 0.412 0.160 0.237- 56 2.76 51 2.76 49 2.77 52 2.77 61 2.77 57 2.78 37 2.79 39 2.80 33 2.80 51 0.161 0.407 0.235- 57 2.74 35 2.74 58 2.76 50 2.76 33 2.76 34 2.79 53 2.80 55 2.81 49 2.81 52 0.661 0.161 0.238- 49 2.74 54 2.76 60 2.77 59 2.77 50 2.77 56 2.77 37 2.81 48 2.81 42 2.81 53 0.161 0.659 0.237- 68 2.64 47 2.78 62 2.79 43 2.79 49 2.79 55 2.79 54 2.79 51 2.80 63 2.80 34 2.80 54 0.910 0.912 0.237- 52 2.76 59 2.77 56 2.77 55 2.78 47 2.79 63 2.79 53 2.79 40 2.80 48 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 2.79 51 2.81 56 0.660 0.911 0.237- 50 2.76 55 2.76 61 2.77 54 2.77 52 2.77 64 2.78 38 2.79 40 2.80 37 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 2.81 58 0.910 0.411 0.237- 51 2.76 60 2.76 59 2.77 64 2.77 55 2.77 57 2.78 44 2.79 35 2.80 36 2.81 59 0.911 0.161 0.237- 60 2.76 58 2.77 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 2.75 58 2.76 59 2.76 52 2.77 62 2.77 64 2.77 42 2.82 44 2.82 41 2.83 61 0.411 0.910 0.237- 63 2.76 62 2.77 56 2.77 64 2.77 57 2.77 50 2.77 45 2.79 38 2.79 39 2.80 62 0.412 0.660 0.237- 66 2.26 64 2.76 61 2.77 60 2.77 63 2.78 49 2.78 53 2.79 41 2.79 43 2.80 45 2.81 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 2.79 53 2.80 46 2.80 64 0.661 0.661 0.237- 55 2.75 62 2.76 58 2.77 61 2.77 60 2.77 56 2.78 41 2.79 36 2.80 38 2.80 65 0.602 0.340 0.327- 71 0.98 66 2.23 66 0.454 0.561 0.308- 69 1.03 65 2.23 62 2.26 67 0.245 0.504 0.327- 70 0.99 68 1.55 68 0.119 0.655 0.326- 70 0.97 67 1.55 53 2.64 69 0.427 0.596 0.341- 66 1.03 70 0.155 0.565 0.311- 68 0.97 67 0.99 71 0.598 0.343 0.361- 65 0.98 72 0.342 0.450 0.383- 73 0.458 0.478 0.380- 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) 0.660190090 0.662481340 0.001154880 0.410300290 0.912535620 0.001055850 0.410380130 0.662488640 0.001285710 0.160256130 0.912531800 0.001277990 0.910268450 0.412379910 0.001229530 0.910350110 0.162443650 0.001175890 0.660350030 0.412491570 0.001162150 0.160144790 0.162530120 0.001025180 0.910303540 0.912524840 0.001378840 0.910155570 0.662524910 0.001214380 0.660145570 0.912514120 0.001218680 0.160343210 0.662427020 0.001221880 0.660320630 0.162437450 0.001167230 0.410373760 0.412451530 0.001350870 0.410313840 0.162410360 0.001250590 0.160316500 0.412375450 0.001246070 0.743689020 0.745546810 0.080241630 0.743671230 0.495522920 0.080300590 0.493471140 0.745823150 0.080315330 0.993900180 0.495600870 0.080218390 0.493649150 0.995570790 0.080320530 0.243759270 0.245645040 0.080276990 0.243763760 0.995730620 0.080076120 0.994023400 0.245559240 0.080351950 0.493269510 0.495857860 0.080469140 0.243561840 0.745327760 0.080511500 0.243599710 0.495640740 0.080481930 0.994176340 0.745147950 0.080466000 0.743831510 0.245544600 0.080233390 0.743719160 0.995477580 0.080330450 0.493354360 0.245743830 0.080401310 0.994273990 0.994594920 0.080640220 0.327775930 0.328354550 0.158062120 0.077068550 0.578058790 0.157663850 0.077086430 0.328139300 0.157791200 0.827056760 0.577917070 0.157690030 0.577520790 0.078701020 0.157955770 0.577310340 0.828112850 0.157883320 0.327279800 0.078253600 0.157817720 0.827044450 0.828808120 0.157819480 0.577431100 0.577705180 0.158125150 0.577947660 0.328286240 0.158033190 0.327367920 0.578287380 0.158278500 0.826886730 0.328352670 0.158118130 0.327300640 0.828447840 0.157888820 0.076968700 0.078309870 0.157803080 0.078336120 0.826574260 0.158944860 0.827242260 0.078489660 0.157961810 0.413631440 0.408602910 0.236982700 0.411586270 0.160051080 0.236850910 0.160748430 0.407237970 0.235448590 0.661020310 0.160862530 0.237520690 0.161190850 0.659212930 0.236969970 0.909734210 0.911916470 0.236987580 0.908123730 0.661711360 0.235812970 0.660319960 0.911341900 0.236835290 0.161053180 0.159953990 0.236824590 0.910092030 0.410585640 0.236909360 0.910722750 0.160868890 0.236915650 0.661276070 0.410165930 0.238084440 0.411113880 0.910385910 0.236830840 0.411980870 0.660445380 0.237246830 0.161420710 0.911376730 0.236926500 0.660702430 0.660532720 0.236913990 0.602019080 0.340437840 0.326701490 0.453649060 0.560731290 0.307562910 0.245292190 0.504105550 0.326991490 0.118502980 0.654709510 0.326112870 0.426717900 0.595811010 0.340966910 0.155480440 0.564885370 0.311106480 0.598223840 0.343270380 0.360566630 0.341676330 0.449944340 0.382630690 0.458034860 0.478490390 0.380192800 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) 0.66019009 0.66248134 0.00115488 0.41030029 0.91253562 0.00105585 0.41038013 0.66248864 0.00128571 0.16025613 0.91253180 0.00127799 0.91026845 0.41237991 0.00122953 0.91035011 0.16244365 0.00117589 0.66035003 0.41249157 0.00116215 0.16014479 0.16253012 0.00102518 0.91030354 0.91252484 0.00137884 0.91015557 0.66252491 0.00121438 0.66014557 0.91251412 0.00121868 0.16034321 0.66242702 0.00122188 0.66032063 0.16243745 0.00116723 0.41037376 0.41245153 0.00135087 0.41031384 0.16241036 0.00125059 0.16031650 0.41237545 0.00124607 0.74368902 0.74554681 0.08024163 0.74367123 0.49552292 0.08030059 0.49347114 0.74582315 0.08031533 0.99390018 0.49560087 0.08021839 0.49364915 0.99557079 0.08032053 0.24375927 0.24564504 0.08027699 0.24376376 0.99573062 0.08007612 0.99402340 0.24555924 0.08035195 0.49326951 0.49585786 0.08046914 0.24356184 0.74532776 0.08051150 0.24359971 0.49564074 0.08048193 0.99417634 0.74514795 0.08046600 0.74383151 0.24554460 0.08023339 0.74371916 0.99547758 0.08033045 0.49335436 0.24574383 0.08040131 0.99427399 0.99459492 0.08064022 0.32777593 0.32835455 0.15806212 0.07706855 0.57805879 0.15766385 0.07708643 0.32813930 0.15779120 0.82705676 0.57791707 0.15769003 0.57752079 0.07870102 0.15795577 0.57731034 0.82811285 0.15788332 0.32727980 0.07825360 0.15781772 0.82704445 0.82880812 0.15781948 0.57743110 0.57770518 0.15812515 0.57794766 0.32828624 0.15803319 0.32736792 0.57828738 0.15827850 0.82688673 0.32835267 0.15811813 0.32730064 0.82844784 0.15788882 0.07696870 0.07830987 0.15780308 0.07833612 0.82657426 0.15894486 0.82724226 0.07848966 0.15796181 0.41363144 0.40860291 0.23698270 0.41158627 0.16005108 0.23685091 0.16074843 0.40723797 0.23544859 0.66102031 0.16086253 0.23752069 0.16119085 0.65921293 0.23696997 0.90973421 0.91191647 0.23698758 0.90812373 0.66171136 0.23581297 0.66031996 0.91134190 0.23683529 0.16105318 0.15995399 0.23682459 0.91009203 0.41058564 0.23690936 0.91072275 0.16086889 0.23691565 0.66127607 0.41016593 0.23808444 0.41111388 0.91038591 0.23683084 0.41198087 0.66044538 0.23724683 0.16142071 0.91137673 0.23692650 0.66070243 0.66053272 0.23691399 0.60201908 0.34043784 0.32670149 0.45364906 0.56073129 0.30756291 0.24529219 0.50410555 0.32699149 0.11850298 0.65470951 0.32611287 0.42671790 0.59581101 0.34096691 0.15548044 0.56488537 0.31110648 0.59822384 0.34327038 0.36056663 0.34167633 0.44994434 0.38263069 0.45803486 0.47849039 0.38019280 position of ions in cartesian coordinates (Angst): 10.99189215 6.36083856 0.03355205 9.60755238 8.76174378 0.03067499 8.22231489 6.36090865 0.03735298 6.83531692 8.76170710 0.03712869 12.37806110 3.95948063 0.03572081 10.99345756 1.55970858 0.03416244 9.60785987 3.96055274 0.03376326 2.67648649 1.56053883 0.02978395 15.15097802 8.76164028 0.04005863 13.76347564 6.36125690 0.03528067 12.37744251 8.76153735 0.03540559 5.44983929 6.36031701 0.03549856 8.22137166 1.55964905 0.03391085 6.83617632 3.96016829 0.03924603 5.44942153 1.55938895 0.03633266 4.06339505 3.95943781 0.03620134 12.37810552 7.15839468 2.33121294 10.99191362 4.75778125 2.33292587 9.60549711 7.16104797 2.33335410 13.76660876 4.75852969 2.33053776 10.99193397 9.55900897 2.33350517 4.06425508 2.35856974 2.33224023 8.22236597 9.56054358 2.32640447 12.38188188 2.35774593 2.33441800 8.21759183 4.76099719 2.33782265 6.83203184 7.15629146 2.33905331 5.44832445 4.75891250 2.33819423 15.15302201 7.15456501 2.33773143 9.60794858 2.35760536 2.33097355 13.76391815 9.55811401 2.33379337 6.83203820 2.35951828 2.33585203 16.53690119 9.54963912 2.34279294 5.45423522 3.15270809 4.59208592 4.05889060 5.55025239 4.58051521 2.67367290 3.15064136 4.58421504 12.37314831 5.54889166 4.58127581 6.83918960 0.75565069 4.58899619 10.99118258 7.95115550 4.58689135 4.06231283 0.75135477 4.58498551 13.76381356 7.95783116 4.58503664 9.60439930 5.54685719 4.59391709 8.22748519 3.15205221 4.59124543 6.83520154 5.55244721 4.59837228 10.98781570 3.15269004 4.59371314 8.22120735 7.95437192 4.58705114 1.28745095 0.75189505 4.58456018 5.45057683 7.93638267 4.61773165 9.60665458 0.75362131 4.58917167 6.85095926 3.92321563 6.88491917 5.45045028 1.53673624 6.88109035 4.03970446 3.91011011 6.84034957 8.22039846 1.54452740 6.90054908 5.44141985 6.32945680 6.88454933 15.14129345 8.75579899 6.88506094 13.73643897 6.35344557 6.85093569 12.37287782 8.75028223 6.88063655 2.67227707 1.53580402 6.88032569 12.36615870 3.94225288 6.88278846 10.98885938 1.54458847 6.88297120 9.60523471 3.93822302 6.91692737 9.60465576 8.74110326 6.88050727 8.22873543 6.34129022 6.89259278 6.84182543 8.75061666 6.88328642 10.98677034 6.34212882 6.88292298 8.56172436 3.26872624 9.49146647 8.13794646 5.38388177 8.93544455 5.51401305 4.84018768 9.49989167 4.94317928 6.28621705 9.47436564 8.03382606 5.72070097 9.90591134 4.85520910 5.42376732 9.03839380 8.53534896 3.29592298 10.47533049 6.28237434 4.32015686 11.11634466 7.73067315 4.59424280 11.04551807 -------------------------------------------------------------------------------------------------------- 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 4609 (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) : 0.4228172E+04 (-0.2539369E+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] -14312.020475 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.011997 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66433472 Ewald energy TEWEN = 355123.51747114 -Hartree energ DENC = -405609.36297604 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.23827796 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00281571 eigenvalues EBANDS = 2472.30939800 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4228.17187851 eV energy without entropy = 4228.16906280 energy(sigma->0) = 4228.17093994 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11016 total energy-change (2. order) :-0.4333162E+04 (-0.3928379E+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] -14312.020475 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.011997 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66433472 Ewald energy TEWEN = 355123.51747114 -Hartree energ DENC = -405609.36297604 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.23827796 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00012832 eigenvalues EBANDS = -1860.84916756 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -104.98963109 eV energy without entropy = -104.98950276 energy(sigma->0) = -104.98958831 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10240 total energy-change (2. order) :-0.3213330E+03 (-0.3007895E+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] -14312.020475 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.011997 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66433472 Ewald energy TEWEN = 355123.51747114 -Hartree energ DENC = -405609.36297604 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.23827796 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00574769 eigenvalues EBANDS = -2182.18804486 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.32263238 eV energy without entropy = -426.32838007 energy(sigma->0) = -426.32454827 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11040 total energy-change (2. order) :-0.8547735E+01 (-0.8434836E+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] -14312.020475 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.011997 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66433472 Ewald energy TEWEN = 355123.51747114 -Hartree energ DENC = -405609.36297604 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.23827796 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01088967 eigenvalues EBANDS = -2190.74092187 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.87036741 eV energy without entropy = -434.88125708 energy(sigma->0) = -434.87399730 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10968 total energy-change (2. order) :-0.2826987E+00 (-0.2818641E+00) number of electron 674.0000010 magnetization 69.7871482 augmentation part 188.6989682 magnetization 54.6224768 DIPCOR: dipole corrections for dipol direction 3 min pos 232, dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem Tr[quadrupol] -14312.020475 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.011997 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99598E+01 rms(broyden)= 0.99594E+01 rms(prec ) = 0.10027E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66433472 Ewald energy TEWEN = 355123.51747114 -Hartree energ DENC = -405609.36297604 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.23827796 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01071216 eigenvalues EBANDS = -2191.02344307 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.15306611 eV energy without entropy = -435.16377827 energy(sigma->0) = -435.15663683 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9720 total energy-change (2. order) : 0.5683330E+02 (-0.1141360E+02) number of electron 674.0000011 magnetization 66.4606385 augmentation part 198.5183469 magnetization 48.0624872 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 0.119914 electrons x Angstroem Tr[quadrupol] -14302.338710 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000421 eV added-field ion interaction -0.083416 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67841E+01 rms(broyden)= 0.67840E+01 rms(prec ) = 0.69744E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0622 1.0622 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.56850124 Ewald energy TEWEN = 355123.51747114 -Hartree energ DENC = -404867.94059812 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 378.34225965 PAW double counting = 52089.48885465 -50380.67790792 entropy T*S EENTRO = 0.00157957 eigenvalues EBANDS = -2793.57055522 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.31976170 eV energy without entropy = -378.32134127 energy(sigma->0) = -378.32028822 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9941 total energy-change (2. order) :-0.1202591E+03 (-0.1605445E+02) number of electron 674.0000010 magnetization 63.3556721 augmentation part 194.4454369 magnetization 52.6997945 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.900309 electrons x Angstroem Tr[quadrupol] -14325.475795 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.023713 eV added-field ion interaction -18.177077 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90346E+01 rms(broyden)= 0.90344E+01 rms(prec ) = 0.10107E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8816 1.4117 0.3514 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.45154698 Ewald energy TEWEN = 355123.51747114 -Hartree energ DENC = -405678.89813649 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.30631038 PAW double counting = 57240.93140120 -55578.16603469 entropy T*S EENTRO = 0.00402537 eigenvalues EBANDS = -2024.67609207 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -498.57887486 eV energy without entropy = -498.58290024 energy(sigma->0) = -498.58021665 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9913 total energy-change (2. order) : 0.1041621E+03 (-0.6121801E+01) number of electron 674.0000011 magnetization 61.8462902 augmentation part 201.1838320 magnetization 46.6391952 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.766058 electrons x Angstroem Tr[quadrupol] -14314.496148 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017168 eV added-field ion interaction 15.466574 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43750E+01 rms(broyden)= 0.43748E+01 rms(prec ) = 0.54140E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8901 1.7984 0.5708 0.3012 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.10174282 Ewald energy TEWEN = 355123.51747114 -Hartree energ DENC = -405097.79472508 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.30591143 PAW double counting = 60455.26453557 -58827.46749518 entropy T*S EENTRO = 0.00052016 eigenvalues EBANDS = -2505.29541702 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.41682283 eV energy without entropy = -394.41734299 energy(sigma->0) = -394.41699622 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10234 total energy-change (2. order) :-0.1263809E+03 (-0.4906217E+01) number of electron 674.0000010 magnetization 59.4887333 augmentation part 197.2245199 magnetization 47.2558352 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -3.271307 electrons x Angstroem Tr[quadrupol] -14306.805309 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.313077 eV added-field ion interaction -46.526337 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89883E+01 rms(broyden)= 0.89881E+01 rms(prec ) = 0.12529E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8432 2.1976 0.7459 0.3057 0.1237 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1306.81292348 Ewald energy TEWEN = 355123.51747114 -Hartree energ DENC = -404982.46145422 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.24292384 PAW double counting = 61223.51314220 -59600.51745367 entropy T*S EENTRO = 0.00593232 eigenvalues EBANDS = -2678.86183075 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -520.79771234 eV energy without entropy = -520.80364467 energy(sigma->0) = -520.79968978 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10544 total energy-change (2. order) : 0.1306570E+03 (-0.4312954E+01) number of electron 674.0000011 magnetization 57.9505163 augmentation part 201.4541140 magnetization 41.0466090 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 0.899600 electrons x Angstroem Tr[quadrupol] -14315.000518 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.023676 eV added-field ion interaction 4.742367 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40026E+01 rms(broyden)= 0.40022E+01 rms(prec ) = 0.43704E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7576 2.2868 0.7524 0.3869 0.2551 0.1069 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.37102852 Ewald energy TEWEN = 355123.51747114 -Hartree energ DENC = -405126.63902478 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.25373438 PAW double counting = 62366.40703035 -60753.84328293 entropy T*S EENTRO = 0.00336718 eigenvalues EBANDS = -2449.16166507 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.14070789 eV energy without entropy = -390.14407507 energy(sigma->0) = -390.14183028 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9789 total energy-change (2. order) : 0.1745576E+02 (-0.8220845E+00) number of electron 674.0000011 magnetization 57.0150842 augmentation part 201.4769850 magnetization 40.5357269 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 0.221391 electrons x Angstroem Tr[quadrupol] -14314.245157 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001434 eV added-field ion interaction 0.506544 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17845E+01 rms(broyden)= 0.17845E+01 rms(prec ) = 0.18770E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7258 1.9780 0.8024 0.8024 0.3747 0.2894 0.1079 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.15744734 Ewald energy TEWEN = 355123.51747114 -Hartree energ DENC = -405129.63243416 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.82624138 PAW double counting = 62689.38062278 -61078.07699874 entropy T*S EENTRO = -0.00810150 eigenvalues EBANDS = -2422.79983259 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.68495102 eV energy without entropy = -372.67684952 energy(sigma->0) = -372.68225052 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10191 total energy-change (2. order) :-0.4798727E+01 (-0.4790854E+00) number of electron 674.0000011 magnetization 56.0237366 augmentation part 201.0054407 magnetization 39.4297461 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 -0.046719 electrons x Angstroem Tr[quadrupol] -14313.319940 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000064 eV added-field ion interaction 0.032499 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12312E+01 rms(broyden)= 0.12311E+01 rms(prec ) = 0.13190E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6963 1.9448 0.8430 0.8430 0.5154 0.3099 0.3099 0.1081 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.68477292 Ewald energy TEWEN = 355123.51747114 -Hartree energ DENC = -405130.40249074 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.41670867 PAW double counting = 62003.74815106 -60383.56637438 entropy T*S EENTRO = -0.00337120 eigenvalues EBANDS = -2431.82917883 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.48367805 eV energy without entropy = -377.48030684 energy(sigma->0) = -377.48255431 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10175 total energy-change (2. order) :-0.3131238E+01 (-0.1547803E+00) number of electron 674.0000011 magnetization 53.5794852 augmentation part 200.8161477 magnetization 37.2782320 DIPCOR: dipole corrections for dipol direction 3 min pos 241, dipolmoment 0.000000 0.000000 -0.028564 electrons x Angstroem Tr[quadrupol] -14313.540451 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000024 eV added-field ion interaction 0.190319 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12026E+01 rms(broyden)= 0.12026E+01 rms(prec ) = 0.12704E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7122 1.9863 0.9804 0.9804 0.7347 0.1080 0.3305 0.3305 0.2463 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.84263236 Ewald energy TEWEN = 355123.51747114 -Hartree energ DENC = -405149.46617921 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.17474516 PAW double counting = 61962.59010613 -60341.16282408 entropy T*S EENTRO = 0.00020158 eigenvalues EBANDS = -2415.06170244 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.61491605 eV energy without entropy = -380.61511763 energy(sigma->0) = -380.61498325 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10252 total energy-change (2. order) :-0.3652300E+01 (-0.1012239E+00) number of electron 674.0000011 magnetization 51.3226763 augmentation part 200.5529239 magnetization 35.3234764 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 0.031588 electrons x Angstroem Tr[quadrupol] -14314.803253 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000029 eV added-field ion interaction 0.166518 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10263E+01 rms(broyden)= 0.10263E+01 rms(prec ) = 0.10835E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7320 2.1023 1.0354 1.0354 0.9387 0.4984 0.1080 0.3600 0.2854 0.2246 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.81882696 Ewald energy TEWEN = 355123.51747114 -Hartree energ DENC = -405197.32178329 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.65536858 PAW double counting = 62038.53501003 -60416.58021906 entropy T*S EENTRO = -0.00745176 eigenvalues EBANDS = -2368.83507229 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.26721637 eV energy without entropy = -384.25976461 energy(sigma->0) = -384.26473245 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10223 total energy-change (2. order) :-0.2878574E+01 (-0.6120765E-01) number of electron 674.0000011 magnetization 48.8474885 augmentation part 200.3996477 magnetization 32.9935870 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 0.064313 electrons x Angstroem Tr[quadrupol] -14315.677627 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000121 eV added-field ion interaction 0.339037 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84731E+00 rms(broyden)= 0.84730E+00 rms(prec ) = 0.91401E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7205 2.1529 1.0791 1.0791 1.0137 0.5558 0.1080 0.3762 0.3134 0.3134 0.2133 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.99125395 Ewald energy TEWEN = 355123.51747114 -Hartree energ DENC = -405231.07848749 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.56625493 PAW double counting = 62106.04494706 -60484.45349606 entropy T*S EENTRO = -0.00334395 eigenvalues EBANDS = -2335.68102350 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.14579060 eV energy without entropy = -387.14244666 energy(sigma->0) = -387.14467596 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10657 total energy-change (2. order) :-0.3142308E+01 (-0.6816487E-01) number of electron 674.0000011 magnetization 44.3343514 augmentation part 200.2988962 magnetization 28.9421924 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.055513 electrons x Angstroem Tr[quadrupol] -14316.312149 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000090 eV added-field ion interaction 0.458275 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67074E+00 rms(broyden)= 0.67072E+00 rms(prec ) = 0.69813E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7827 2.0183 2.0183 1.0984 0.7892 0.7892 0.6491 0.1080 0.3536 0.2930 0.2798 0.2129 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.11052284 Ewald energy TEWEN = 355123.51747114 -Hartree energ DENC = -405253.42500193 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.50343196 PAW double counting = 62095.48650438 -60474.03785568 entropy T*S EENTRO = -0.00790246 eigenvalues EBANDS = -2314.38590244 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.28809887 eV energy without entropy = -390.28019641 energy(sigma->0) = -390.28546471 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12108 total energy-change (2. order) :-0.6076739E+01 (-0.2215733E+00) number of electron 674.0000011 magnetization 39.9761884 augmentation part 200.1634265 magnetization 25.9673817 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 -0.005036 electrons x Angstroem Tr[quadrupol] -14317.000158 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction 0.003503 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71132E+00 rms(broyden)= 0.71130E+00 rms(prec ) = 0.76128E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8243 2.4686 2.4686 1.0148 0.8360 0.8360 0.6906 0.1080 0.3483 0.3483 0.3015 0.2589 0.2125 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65584012 Ewald energy TEWEN = 355123.51747114 -Hartree energ DENC = -405276.37627449 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.00887930 PAW double counting = 61919.60759790 -60296.82572251 entropy T*S EENTRO = -0.01186109 eigenvalues EBANDS = -2294.89140183 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.36483813 eV energy without entropy = -396.35297704 energy(sigma->0) = -396.36088443 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11983 total energy-change (2. order) :-0.4380124E+01 (-0.1976044E+00) number of electron 674.0000011 magnetization 37.0545653 augmentation part 200.1177980 magnetization 24.6160296 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.061524 electrons x Angstroem Tr[quadrupol] -14317.159660 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000111 eV added-field ion interaction -1.792844 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65357E+00 rms(broyden)= 0.65356E+00 rms(prec ) = 0.72224E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8198 2.6252 2.6252 0.8612 0.8612 0.8565 0.8565 0.1080 0.3968 0.3968 0.3036 0.2975 0.2569 0.2115 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.85938276 Ewald energy TEWEN = 355123.51747114 -Hartree energ DENC = -405282.78250673 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.50995944 PAW double counting = 61727.40787154 -60102.96875273 entropy T*S EENTRO = -0.01837733 eigenvalues EBANDS = -2290.22064377 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.74496236 eV energy without entropy = -400.72658503 energy(sigma->0) = -400.73883659 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11350 total energy-change (2. order) :-0.2936087E+01 (-0.8849675E-01) number of electron 674.0000011 magnetization 34.2508280 augmentation part 200.1157977 magnetization 23.1086065 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.059862 electrons x Angstroem Tr[quadrupol] -14317.198538 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000105 eV added-field ion interaction -2.280234 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62979E+00 rms(broyden)= 0.62979E+00 rms(prec ) = 0.67645E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8108 2.9624 2.5217 0.9394 0.9394 0.7774 0.7774 0.4777 0.4777 0.1080 0.3237 0.2961 0.2961 0.2120 0.2429 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.37199894 Ewald energy TEWEN = 355123.51747114 -Hartree energ DENC = -405277.17424397 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.44890205 PAW double counting = 61655.50470134 -60030.49178090 entropy T*S EENTRO = -0.02124682 eigenvalues EBANDS = -2296.78748428 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.68104918 eV energy without entropy = -403.65980236 energy(sigma->0) = -403.67396690 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11426 total energy-change (2. order) :-0.2212868E+01 (-0.6560724E-01) number of electron 674.0000011 magnetization 29.2746481 augmentation part 200.0865578 magnetization 19.1896324 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.053477 electrons x Angstroem Tr[quadrupol] -14317.237756 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000084 eV added-field ion interaction -2.196598 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56529E+00 rms(broyden)= 0.56529E+00 rms(prec ) = 0.60410E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9082 4.2465 2.2305 1.1974 1.1974 0.7803 0.7803 0.7880 0.6345 0.1080 0.3585 0.3231 0.3064 0.2577 0.2130 0.2012 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.45565634 Ewald energy TEWEN = 355123.51747114 -Hartree energ DENC = -405271.08182709 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.78541123 PAW double counting = 61632.25179920 -60007.23214209 entropy T*S EENTRO = -0.01268926 eigenvalues EBANDS = -2303.52822953 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.89391674 eV energy without entropy = -405.88122748 energy(sigma->0) = -405.88968699 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12519 total energy-change (2. order) :-0.3258106E+01 (-0.1415634E+00) number of electron 674.0000011 magnetization 23.3253890 augmentation part 200.0432956 magnetization 14.9041150 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.047719 electrons x Angstroem Tr[quadrupol] -14317.263132 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000067 eV added-field ion interaction -2.102467 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50381E+00 rms(broyden)= 0.50380E+00 rms(prec ) = 0.55766E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0731 6.9319 2.1059 1.4242 1.4242 0.8317 0.8317 0.8540 0.5166 0.5166 0.1080 0.3367 0.3367 0.2841 0.2600 0.2115 0.1950 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.54980370 Ewald energy TEWEN = 355123.51747114 -Hartree energ DENC = -405258.98472016 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.05860368 PAW double counting = 61654.89809559 -60030.73162242 entropy T*S EENTRO = -0.01797639 eigenvalues EBANDS = -2315.39231141 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.15202295 eV energy without entropy = -409.13404656 energy(sigma->0) = -409.14603082 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12762 total energy-change (2. order) :-0.2957599E+01 (-0.1482164E+00) number of electron 674.0000011 magnetization 21.0229593 augmentation part 200.0484919 magnetization 15.4501796 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.010060 electrons x Angstroem Tr[quadrupol] -14317.122778 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction -0.383201 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57953E+00 rms(broyden)= 0.57951E+00 rms(prec ) = 0.61968E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0668 7.5359 2.1160 1.4951 1.4951 0.8511 0.8511 0.8248 0.5321 0.5321 0.1080 0.3403 0.3403 0.2761 0.2656 0.2108 0.1995 0.1622 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.26913349 Ewald energy TEWEN = 355123.51747114 -Hartree energ DENC = -405233.63560271 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.40503798 PAW double counting = 61652.50045649 -60029.15126372 entropy T*S EENTRO = -0.03004709 eigenvalues EBANDS = -2341.93544039 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.10962148 eV energy without entropy = -412.07957439 energy(sigma->0) = -412.09960579 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10713 total energy-change (2. order) :-0.1285526E+01 (-0.1800099E-01) number of electron 674.0000011 magnetization 21.0754118 augmentation part 200.0522606 magnetization 16.6472278 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.008463 electrons x Angstroem Tr[quadrupol] -14316.814177 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction 0.297107 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57083E+00 rms(broyden)= 0.57083E+00 rms(prec ) = 0.60601E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0137 7.4227 2.1070 1.4768 1.4768 0.8436 0.8436 0.8275 0.5401 0.5401 0.1080 0.3424 0.3424 0.2723 0.2723 0.2127 0.2247 0.1897 0.2032 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.94944234 Ewald energy TEWEN = 355123.51747114 -Hartree energ DENC = -405217.05680806 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.08970904 PAW double counting = 61628.38091733 -60005.15281932 entropy T*S EENTRO = -0.02405029 eigenvalues EBANDS = -2359.04964292 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.39514743 eV energy without entropy = -413.37109713 energy(sigma->0) = -413.38713066 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10803 total energy-change (2. order) :-0.1833502E+00 (-0.1992085E-02) number of electron 674.0000011 magnetization 21.2071325 augmentation part 200.0565153 magnetization 16.7552310 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.008358 electrons x Angstroem Tr[quadrupol] -14316.812583 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction 0.293430 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56951E+00 rms(broyden)= 0.56951E+00 rms(prec ) = 0.60453E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9649 7.4185 2.1105 1.4762 1.4762 0.8435 0.8435 0.8273 0.5399 0.5399 0.2528 0.1080 0.3425 0.3425 0.2722 0.2722 0.2129 0.2229 0.1893 0.0416 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.94576582 Ewald energy TEWEN = 355123.51747114 -Hartree energ DENC = -405217.42728568 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.90788645 PAW double counting = 61628.96535236 -60005.74092711 entropy T*S EENTRO = -0.02438550 eigenvalues EBANDS = -2358.67300846 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.57849766 eV energy without entropy = -413.55411216 energy(sigma->0) = -413.57036916 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10628 total energy-change (2. order) : 0.2352467E-01 (-0.4517550E-03) number of electron 674.0000011 magnetization 20.4828493 augmentation part 200.0535256 magnetization 15.9749565 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.009655 electrons x Angstroem Tr[quadrupol] -14316.820462 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction 0.338985 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56788E+00 rms(broyden)= 0.56788E+00 rms(prec ) = 0.60101E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9862 7.6167 2.0811 1.4547 1.4547 0.8364 0.8364 0.6412 0.6412 0.8545 0.5523 0.5523 0.1080 0.3452 0.3452 0.2757 0.2757 0.2334 0.2147 0.2040 0.2003 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.99131960 Ewald energy TEWEN = 355123.51747114 -Hartree energ DENC = -405217.98349318 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.92903216 PAW double counting = 61626.15463367 -60002.89164468 entropy T*S EENTRO = -0.02502645 eigenvalues EBANDS = -2358.19789857 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.55497298 eV energy without entropy = -413.52994653 energy(sigma->0) = -413.54663083 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12056 total energy-change (2. order) : 0.1463154E-01 (-0.2253513E-02) number of electron 674.0000011 magnetization 19.3754424 augmentation part 200.0759437 magnetization 15.0968655 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.004385 electrons x Angstroem Tr[quadrupol] -14316.854267 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction 0.153944 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55606E+00 rms(broyden)= 0.55606E+00 rms(prec ) = 0.58311E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9651 7.7263 2.0781 1.4474 1.4474 0.8024 0.8024 0.8352 0.8352 0.8622 0.5501 0.5501 0.3449 0.3449 0.1080 0.2740 0.2740 0.2095 0.2095 0.2096 0.2096 0.1474 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.80628097 Ewald energy TEWEN = 355123.51747114 -Hartree energ DENC = -405218.49495436 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.97343756 PAW double counting = 61645.72994164 -60022.54622832 entropy T*S EENTRO = -0.02302043 eigenvalues EBANDS = -2357.45390297 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.54034145 eV energy without entropy = -413.51732102 energy(sigma->0) = -413.53266797 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12071 total energy-change (2. order) : 0.3563938E-01 (-0.2796208E-02) number of electron 674.0000011 magnetization 20.0459263 augmentation part 200.0919190 magnetization 16.2121843 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.000435 electrons x Angstroem Tr[quadrupol] -14316.838549 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.015271 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54428E+00 rms(broyden)= 0.54428E+00 rms(prec ) = 0.56773E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9243 7.6939 2.0762 1.4481 1.4481 0.8351 0.8351 0.8628 0.7471 0.7471 0.5514 0.5514 0.3451 0.3451 0.1080 0.2737 0.2737 0.2240 0.2240 0.2106 0.2001 0.1782 0.1558 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66760859 Ewald energy TEWEN = 355123.51747114 -Hartree energ DENC = -405216.80630774 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.02144152 PAW double counting = 61658.33123376 -60035.20922159 entropy T*S EENTRO = -0.01843975 eigenvalues EBANDS = -2358.95912130 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.50470206 eV energy without entropy = -413.48626231 energy(sigma->0) = -413.49855548 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10421 total energy-change (2. order) :-0.1312568E-01 (-0.5438327E-03) number of electron 674.0000011 magnetization 21.5782545 augmentation part 200.0903229 magnetization 17.4183759 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.001349 electrons x Angstroem Tr[quadrupol] -14316.855429 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.047365 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54066E+00 rms(broyden)= 0.54066E+00 rms(prec ) = 0.56330E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9426 7.5248 2.0640 1.2886 1.4486 1.4486 0.7651 0.7651 0.8344 0.8344 0.8734 0.5506 0.5506 0.1080 0.3440 0.3440 0.2812 0.2812 0.2724 0.2724 0.2312 0.2121 0.1924 0.1924 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.69970218 Ewald energy TEWEN = 355123.51747114 -Hartree energ DENC = -405218.05969906 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.01334141 PAW double counting = 61654.94165028 -60031.78598232 entropy T*S EENTRO = -0.02233920 eigenvalues EBANDS = -2357.77260550 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.51782774 eV energy without entropy = -413.49548854 energy(sigma->0) = -413.51038134 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12114 total energy-change (2. order) : 0.7062733E-01 (-0.2106623E-02) number of electron 674.0000011 magnetization 25.8323735 augmentation part 200.0839387 magnetization 20.8551825 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.001236 electrons x Angstroem Tr[quadrupol] -14316.896292 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.043405 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52299E+00 rms(broyden)= 0.52299E+00 rms(prec ) = 0.54356E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0537 7.0773 4.5312 2.0045 1.4522 1.4522 0.9446 0.9446 0.9095 0.8296 0.8296 0.5274 0.5274 0.4507 0.4507 0.1080 0.3311 0.3311 0.2757 0.2757 0.2505 0.2120 0.1962 0.1962 0.1798 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.69574260 Ewald energy TEWEN = 355123.51747114 -Hartree energ DENC = -405220.91608676 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.11456253 PAW double counting = 61651.29684681 -60028.06827141 entropy T*S EENTRO = -0.02932952 eigenvalues EBANDS = -2355.00876911 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.44720041 eV energy without entropy = -413.41787089 energy(sigma->0) = -413.43742390 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15305 total energy-change (2. order) : 0.2183804E+00 (-0.9958892E-02) number of electron 674.0000011 magnetization 32.4321609 augmentation part 200.0865231 magnetization 25.0049148 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.003239 electrons x Angstroem Tr[quadrupol] -14316.974019 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.113706 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46790E+00 rms(broyden)= 0.46789E+00 rms(prec ) = 0.48568E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2047 8.1959 7.4738 2.0064 1.5599 1.5599 0.9704 0.9704 0.8390 0.8390 0.7324 0.6488 0.6488 0.5013 0.5013 0.1080 0.3485 0.3485 0.2913 0.2913 0.2574 0.2574 0.2118 0.1927 0.1927 0.1705 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.53863179 Ewald energy TEWEN = 355123.51747114 -Hartree energ DENC = -405227.35767260 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.53950273 PAW double counting = 61656.08759553 -60032.76282414 entropy T*S EENTRO = -0.02359339 eigenvalues EBANDS = -2348.71856439 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.22882002 eV energy without entropy = -413.20522663 energy(sigma->0) = -413.22095556 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16770 total energy-change (2. order) : 0.7330897E+00 (-0.2495701E-01) number of electron 674.0000011 magnetization 34.1001591 augmentation part 200.0721897 magnetization 24.2882995 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.017166 electrons x Angstroem Tr[quadrupol] -14316.634818 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000009 eV added-field ion interaction 0.602681 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61733E+00 rms(broyden)= 0.61731E+00 rms(prec ) = 0.62479E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2039 9.2921 7.3335 1.9859 1.5867 1.5867 1.0041 1.0041 0.8381 0.8381 0.7186 0.6212 0.6212 0.5321 0.5321 0.3489 0.3489 0.1080 0.2903 0.2903 0.2578 0.2578 0.2118 0.1924 0.1924 0.1706 0.1378 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.25501035 Ewald energy TEWEN = 355123.51747114 -Hartree energ DENC = -405215.28616883 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.79614057 PAW double counting = 61659.27845992 -60036.02539081 entropy T*S EENTRO = -0.00779552 eigenvalues EBANDS = -2361.97409047 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.49573033 eV energy without entropy = -412.48793481 energy(sigma->0) = -412.49313182 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11257 total energy-change (2. order) : 0.1307604E+00 (-0.9710946E-03) number of electron 674.0000011 magnetization 19.7228548 augmentation part 200.0747197 magnetization 9.6484803 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.017236 electrons x Angstroem Tr[quadrupol] -14316.571207 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000009 eV added-field ion interaction 0.605137 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69444E+00 rms(broyden)= 0.69443E+00 rms(prec ) = 0.70196E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0982 9.7008 2.5079 2.5079 2.1045 1.5472 1.5472 0.9075 0.9075 0.8263 0.8263 0.7954 0.7954 0.6199 0.5371 0.5371 0.1080 0.3524 0.3524 0.3055 0.3055 0.2811 0.2597 0.2520 0.2118 0.1929 0.1929 0.1702 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.25746576 Ewald energy TEWEN = 355123.51747114 -Hartree energ DENC = -405212.82971982 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.04037537 PAW double counting = 61670.50375155 -60047.35739500 entropy T*S EENTRO = -0.00119132 eigenvalues EBANDS = -2364.44636091 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.36496991 eV energy without entropy = -412.36377860 energy(sigma->0) = -412.36457281 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17493 total energy-change (2. order) :-0.1291515E+01 (-0.5754154E-01) number of electron 674.0000011 magnetization 13.4386358 augmentation part 200.0484088 magnetization 8.7521056 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.063280 electrons x Angstroem Tr[quadrupol] -14316.322154 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000117 eV added-field ion interaction 2.221635 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55066E+00 rms(broyden)= 0.55062E+00 rms(prec ) = 0.56044E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2244 12.3904 3.1611 3.1611 2.0852 1.6383 1.6383 0.9920 0.9920 0.7639 0.7639 0.8249 0.8249 0.5734 0.5734 0.5495 0.1080 0.3741 0.3741 0.3245 0.3245 0.2831 0.2831 0.2591 0.2531 0.2118 0.1928 0.1928 0.1703 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.87385585 Ewald energy TEWEN = 355123.51747114 -Hartree energ DENC = -405192.82104302 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.95020727 PAW double counting = 61578.70500245 -59955.12597835 entropy T*S EENTRO = -0.02827656 eigenvalues EBANDS = -2385.67835691 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.65648480 eV energy without entropy = -413.62820825 energy(sigma->0) = -413.64705928 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16240 total energy-change (2. order) :-0.7828888E+00 (-0.1791775E-01) number of electron 674.0000011 magnetization 7.4335346 augmentation part 200.0446169 magnetization 5.3580834 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.101022 electrons x Angstroem Tr[quadrupol] -14315.581894 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000299 eV added-field ion interaction 2.943854 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52760E+00 rms(broyden)= 0.52758E+00 rms(prec ) = 0.53563E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2939 14.8556 3.3678 3.3678 2.0476 1.6727 1.6727 1.0393 1.0393 0.8097 0.8097 0.7348 0.7348 0.5676 0.5676 0.5090 0.5090 0.3871 0.1080 0.3306 0.3306 0.2879 0.2879 0.2557 0.2557 0.2118 0.1928 0.1928 0.2057 0.1702 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.59589338 Ewald energy TEWEN = 355123.51747114 -Hartree energ DENC = -405163.11233906 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.83556768 PAW double counting = 61558.30809103 -59935.29955070 entropy T*S EENTRO = 0.00574901 eigenvalues EBANDS = -2415.24088941 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.43937361 eV energy without entropy = -414.44512263 energy(sigma->0) = -414.44128995 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15355 total energy-change (2. order) :-0.9438178E+00 (-0.1108315E-01) number of electron 674.0000011 magnetization 2.8929812 augmentation part 200.0704057 magnetization 1.7173796 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.123813 electrons x Angstroem Tr[quadrupol] -14315.020821 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000448 eV added-field ion interaction 3.238578 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29075E+00 rms(broyden)= 0.29074E+00 rms(prec ) = 0.30229E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3096 16.2985 3.3961 3.3961 2.0213 1.6418 1.6418 1.0533 1.0533 0.7998 0.7998 0.7190 0.7190 0.5870 0.5870 0.5697 0.5697 0.3882 0.1080 0.3333 0.3333 0.2903 0.2903 0.2557 0.2557 0.2385 0.2118 0.1928 0.1928 0.1716 0.1716 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.89046703 Ewald energy TEWEN = 355123.51747114 -Hartree energ DENC = -405140.00416821 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.66325049 PAW double counting = 61543.96793793 -59921.45531903 entropy T*S EENTRO = 0.01484440 eigenvalues EBANDS = -2437.92830847 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.38319140 eV energy without entropy = -415.39803580 energy(sigma->0) = -415.38813953 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14340 total energy-change (2. order) :-0.2033918E+00 (-0.5342627E-02) number of electron 674.0000011 magnetization 2.4832053 augmentation part 200.1104123 magnetization 2.1585218 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.133106 electrons x Angstroem Tr[quadrupol] -14314.580199 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000518 eV added-field ion interaction 3.481666 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24081E+00 rms(broyden)= 0.24081E+00 rms(prec ) = 0.25347E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2874 16.5017 3.4126 3.4126 2.0033 1.6304 1.6304 1.0477 1.0477 0.7149 0.7149 0.7602 0.7602 0.6194 0.6194 0.5751 0.5337 0.3783 0.3783 0.1080 0.3794 0.3258 0.3258 0.2881 0.2881 0.2584 0.2531 0.2118 0.1928 0.1928 0.1703 0.1731 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.13348558 Ewald energy TEWEN = 355123.51747114 -Hartree energ DENC = -405121.77240503 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.33402111 PAW double counting = 61542.05144022 -59919.83508071 entropy T*S EENTRO = 0.00196815 eigenvalues EBANDS = -2455.96811695 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.58658318 eV energy without entropy = -415.58855133 energy(sigma->0) = -415.58723923 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10904 total energy-change (2. order) : 0.1668342E-01 (-0.6522695E-03) number of electron 674.0000011 magnetization 2.7367591 augmentation part 200.1240822 magnetization 2.5745112 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.134799 electrons x Angstroem Tr[quadrupol] -14314.389456 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000532 eV added-field ion interaction 3.525939 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22177E+00 rms(broyden)= 0.22177E+00 rms(prec ) = 0.23247E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3519 18.0607 3.4480 3.4480 1.8399 1.8399 1.8030 1.2369 1.2369 0.8469 0.8469 0.7313 0.7313 0.7777 0.7777 0.6329 0.5363 0.5363 0.4904 0.1080 0.3674 0.3331 0.3331 0.2929 0.2929 0.2627 0.2627 0.2515 0.2118 0.1928 0.1928 0.1699 0.1699 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.17774464 Ewald energy TEWEN = 355123.51747114 -Hartree energ DENC = -405114.80941604 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.33229520 PAW double counting = 61558.67003162 -59936.55181318 entropy T*S EENTRO = 0.00152177 eigenvalues EBANDS = -2462.85836823 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.56989977 eV energy without entropy = -415.57142154 energy(sigma->0) = -415.57040702 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12548 total energy-change (2. order) :-0.3193998E+00 (-0.2205289E-02) number of electron 674.0000011 magnetization 1.5541494 augmentation part 200.1515993 magnetization 1.4541302 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.150173 electrons x Angstroem Tr[quadrupol] -14313.662835 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000660 eV added-field ion interaction 2.583913 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16395E+00 rms(broyden)= 0.16394E+00 rms(prec ) = 0.17920E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4092 20.2517 3.3848 3.3848 2.2521 2.2521 1.4806 1.3083 1.3083 0.8814 0.8814 0.7263 0.7263 0.7738 0.7738 0.6579 0.5640 0.5640 0.5182 0.4139 0.1080 0.3506 0.3506 0.3034 0.3034 0.2803 0.2624 0.2548 0.2505 0.2118 0.1928 0.1928 0.1696 0.1696 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.23559132 Ewald energy TEWEN = 355123.51747114 -Hartree energ DENC = -405090.56434397 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.86373733 PAW double counting = 61627.60548737 -60006.03153752 entropy T*S EENTRO = 0.00197474 eigenvalues EBANDS = -2485.46831330 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.88929956 eV energy without entropy = -415.89127431 energy(sigma->0) = -415.88995781 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12993 total energy-change (2. order) :-0.1822531E+00 (-0.2448829E-02) number of electron 674.0000011 magnetization 0.8296975 augmentation part 200.1942447 magnetization 1.0014267 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 0.171769 electrons x Angstroem Tr[quadrupol] -14312.749865 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000863 eV added-field ion interaction 0.905503 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14395E+00 rms(broyden)= 0.14394E+00 rms(prec ) = 0.16432E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4197 21.2190 3.3704 3.3704 2.3785 2.3785 1.3999 1.3130 1.3130 0.9754 0.9754 0.7311 0.7311 0.7766 0.7766 0.6194 0.6194 0.6250 0.4881 0.4881 0.1080 0.3535 0.3535 0.3266 0.3088 0.2985 0.2806 0.2593 0.2544 0.2414 0.2118 0.1928 0.1928 0.1697 0.1696 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.55697755 Ewald energy TEWEN = 355123.51747114 -Hartree energ DENC = -405059.72604363 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.42603737 PAW double counting = 61664.70353185 -60043.70738694 entropy T*S EENTRO = 0.00026070 eigenvalues EBANDS = -2513.79303398 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.07155262 eV energy without entropy = -416.07181333 energy(sigma->0) = -416.07163952 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11983 total energy-change (2. order) :-0.7894106E-01 (-0.1218083E-02) number of electron 674.0000011 magnetization 0.6866974 augmentation part 200.2084862 magnetization 0.9440606 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 0.184850 electrons x Angstroem Tr[quadrupol] -14312.298626 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001000 eV added-field ion interaction 0.422939 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12605E+00 rms(broyden)= 0.12605E+00 rms(prec ) = 0.13766E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4223 21.8437 3.3446 3.3446 2.4654 2.4654 1.3752 1.3752 1.3693 1.0395 1.0395 0.8002 0.8002 0.7354 0.7354 0.6806 0.6806 0.5779 0.5183 0.5183 0.4109 0.1080 0.3511 0.3511 0.3164 0.2932 0.2932 0.2613 0.2613 0.2520 0.2358 0.2118 0.1928 0.1928 0.1697 0.1697 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.07427674 Ewald energy TEWEN = 355123.51747114 -Hartree energ DENC = -405043.73594025 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.22550738 PAW double counting = 61658.23747414 -60037.29362772 entropy T*S EENTRO = 0.00138903 eigenvalues EBANDS = -2529.12767746 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.15049368 eV energy without entropy = -416.15188271 energy(sigma->0) = -416.15095669 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11441 total energy-change (2. order) :-0.1686201E+00 (-0.8778757E-03) number of electron 674.0000011 magnetization 0.4972363 augmentation part 200.2139176 magnetization 0.7411061 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 0.188295 electrons x Angstroem Tr[quadrupol] -14311.932424 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001037 eV added-field ion interaction -0.130984 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10913E+00 rms(broyden)= 0.10913E+00 rms(prec ) = 0.11517E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4129 22.3328 3.3053 3.3053 2.5204 2.5204 1.4339 1.4339 1.3454 1.0425 1.0425 0.8234 0.8234 0.7344 0.7344 0.7319 0.7319 0.5455 0.5455 0.5393 0.4650 0.1080 0.3646 0.3364 0.3364 0.2970 0.2970 0.2677 0.2630 0.2550 0.2452 0.2118 0.1928 0.1928 0.2018 0.1698 0.1695 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.52031671 Ewald energy TEWEN = 355123.51747114 -Hartree energ DENC = -405032.36084471 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.01247245 PAW double counting = 61659.23935035 -60038.20094335 entropy T*S EENTRO = 0.00055938 eigenvalues EBANDS = -2539.99812910 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.31911383 eV energy without entropy = -416.31967320 energy(sigma->0) = -416.31930029 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11553 total energy-change (2. order) :-0.2047053E+00 (-0.1031117E-02) number of electron 674.0000011 magnetization -0.1369189 augmentation part 200.2151659 magnetization 0.1078830 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.210739 electrons x Angstroem Tr[quadrupol] -14312.028937 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001299 eV added-field ion interaction 7.398615 eV (added to PSCEN) Broyden mixing: rms(total) = 0.88394E-01 rms(broyden)= 0.88391E-01 rms(prec ) = 0.95049E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4078 22.8420 3.2645 3.2645 2.6390 2.6390 1.4796 1.4796 1.1939 1.0046 1.0046 0.7323 0.7323 0.8405 0.8405 0.8451 0.8451 0.5640 0.5640 0.5406 0.5406 0.1080 0.3996 0.3526 0.3526 0.3016 0.3016 0.2796 0.2796 0.2584 0.2540 0.2392 0.2118 0.1928 0.1928 0.1698 0.1698 0.1691 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.04965328 Ewald energy TEWEN = 355123.51747114 -Hartree energ DENC = -405023.47469837 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.79994275 PAW double counting = 61663.91360217 -60042.75189936 entropy T*S EENTRO = 0.00044077 eigenvalues EBANDS = -2556.52896479 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.52381909 eV energy without entropy = -416.52425986 energy(sigma->0) = -416.52396602 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12114 total energy-change (2. order) :-0.1841034E+00 (-0.1572561E-02) number of electron 674.0000011 magnetization -0.4874422 augmentation part 200.2203902 magnetization -0.1374558 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.219594 electrons x Angstroem Tr[quadrupol] -14311.840978 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001411 eV added-field ion interaction 11.640628 eV (added to PSCEN) Broyden mixing: rms(total) = 0.80832E-01 rms(broyden)= 0.80831E-01 rms(prec ) = 0.87327E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4182 23.2573 3.2662 3.2662 2.7527 2.2995 2.2995 1.5044 1.0969 1.0969 1.0805 1.0805 0.7307 0.7307 0.8028 0.8028 0.7446 0.7446 0.5627 0.5627 0.5182 0.5182 0.1080 0.3690 0.3459 0.3459 0.3018 0.3018 0.2850 0.2664 0.2585 0.2516 0.2118 0.2369 0.1928 0.1928 0.1697 0.1697 0.1658 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.29155505 Ewald energy TEWEN = 355123.51747114 -Hartree energ DENC = -405011.78137928 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.60800155 PAW double counting = 61677.53682897 -60056.29545619 entropy T*S EENTRO = 0.00110150 eigenvalues EBANDS = -2572.53667851 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.70792246 eV energy without entropy = -416.70902396 energy(sigma->0) = -416.70828962 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12132 total energy-change (2. order) :-0.7552869E-01 (-0.1537759E-02) number of electron 674.0000011 magnetization -0.1240893 augmentation part 200.2248519 magnetization 0.2577750 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.201388 electrons x Angstroem Tr[quadrupol] -14311.552840 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001187 eV added-field ion interaction 11.877263 eV (added to PSCEN) Broyden mixing: rms(total) = 0.81357E-01 rms(broyden)= 0.81356E-01 rms(prec ) = 0.82341E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4135 23.2691 3.2853 3.2853 3.0239 2.5737 2.5737 1.2812 1.1376 1.1376 1.1331 1.1331 0.7307 0.7307 0.8075 0.8075 0.7452 0.7452 0.5559 0.5559 0.5390 0.5390 0.4057 0.1080 0.3502 0.3502 0.3326 0.3004 0.3004 0.2800 0.2637 0.2574 0.2514 0.2364 0.2118 0.1928 0.1928 0.1696 0.1696 0.1651 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.52841470 Ewald energy TEWEN = 355123.51747114 -Hartree energ DENC = -405003.43991594 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.55149298 PAW double counting = 61678.42711162 -60057.02336063 entropy T*S EENTRO = 0.00160645 eigenvalues EBANDS = -2581.29690479 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.78345115 eV energy without entropy = -416.78505760 energy(sigma->0) = -416.78398663 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11742 total energy-change (2. order) :-0.5820188E-01 (-0.1111240E-02) number of electron 674.0000011 magnetization 0.3651612 augmentation part 200.2210178 magnetization 0.6176180 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.181621 electrons x Angstroem Tr[quadrupol] -14311.351623 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000965 eV added-field ion interaction 10.711470 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70957E-01 rms(broyden)= 0.70956E-01 rms(prec ) = 0.72242E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4099 23.1186 3.3011 3.3011 3.1363 2.7803 2.7803 1.3320 1.3320 1.2950 1.0287 1.0287 0.8271 0.8271 0.7304 0.7304 0.7769 0.7769 0.6408 0.5872 0.5872 0.5066 0.5066 0.1080 0.3694 0.3498 0.3498 0.3194 0.2936 0.2936 0.2754 0.2629 0.2565 0.2515 0.2118 0.2346 0.1928 0.1928 0.1697 0.1697 0.1651 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.36284298 Ewald energy TEWEN = 355123.51747114 -Hartree energ DENC = -404999.64148561 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.53646411 PAW double counting = 61669.98537962 -60048.34485393 entropy T*S EENTRO = 0.00065434 eigenvalues EBANDS = -2584.20875899 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.84165303 eV energy without entropy = -416.84230737 energy(sigma->0) = -416.84187115 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11552 total energy-change (2. order) :-0.2344905E-01 (-0.8682796E-03) number of electron 674.0000011 magnetization 0.6008279 augmentation part 200.2130255 magnetization 0.6751114 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.168945 electrons x Angstroem Tr[quadrupol] -14311.157328 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000835 eV added-field ion interaction 9.459836 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74239E-01 rms(broyden)= 0.74238E-01 rms(prec ) = 0.80006E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4181 22.9824 4.3058 3.3078 3.3078 2.6006 2.6006 1.4818 1.4818 1.4737 1.0326 1.0326 0.8758 0.8758 0.8125 0.8125 0.7301 0.7301 0.6235 0.5579 0.5579 0.5393 0.5393 0.4463 0.1080 0.3784 0.3429 0.3429 0.3018 0.3018 0.2801 0.2801 0.2558 0.2558 0.2494 0.2118 0.2357 0.1928 0.1928 0.1696 0.1696 0.1651 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.11133912 Ewald energy TEWEN = 355123.51747114 -Hartree energ DENC = -404995.98036339 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.54208027 PAW double counting = 61660.78796961 -60038.98533012 entropy T*S EENTRO = 0.00017837 eigenvalues EBANDS = -2586.80908039 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.86510208 eV energy without entropy = -416.86528045 energy(sigma->0) = -416.86516154 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12034 total energy-change (2. order) :-0.3546773E-01 (-0.1313275E-02) number of electron 674.0000011 magnetization 0.4960427 augmentation part 200.2148394 magnetization 0.4370106 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.156929 electrons x Angstroem Tr[quadrupol] -14310.753664 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000720 eV added-field ion interaction 8.318781 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69036E-01 rms(broyden)= 0.69035E-01 rms(prec ) = 0.78551E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4350 22.9770 5.8144 3.3042 3.3042 2.3542 2.3542 2.1026 1.3607 1.3607 1.0419 1.0419 0.9184 0.9184 0.7300 0.7300 0.8083 0.8083 0.7640 0.6485 0.5587 0.5587 0.5138 0.5138 0.1080 0.3910 0.3513 0.3513 0.3289 0.3023 0.3023 0.2852 0.2689 0.2592 0.2511 0.2483 0.2118 0.2350 0.1928 0.1928 0.1696 0.1696 0.1651 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.97039817 Ewald energy TEWEN = 355123.51747114 -Hartree energ DENC = -404984.81425802 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.47285468 PAW double counting = 61663.78869079 -60042.04423381 entropy T*S EENTRO = 0.00011020 eigenvalues EBANDS = -2596.74223628 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.90056981 eV energy without entropy = -416.90068001 energy(sigma->0) = -416.90060654 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11461 total energy-change (2. order) :-0.1150335E+00 (-0.6034456E-03) number of electron 674.0000011 magnetization 0.2740760 augmentation part 200.2236788 magnetization 0.2175934 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.145719 electrons x Angstroem Tr[quadrupol] -14310.410726 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000621 eV added-field ion interaction 6.855005 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32229E-01 rms(broyden)= 0.32227E-01 rms(prec ) = 0.33595E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4657 23.0808 7.3408 3.3013 3.3013 2.4990 2.4990 2.2931 1.2988 1.2988 1.0556 1.0556 1.0243 0.9266 0.9266 0.8121 0.8121 0.7302 0.7302 0.6305 0.5651 0.5651 0.5651 0.4798 0.4798 0.1080 0.3773 0.3491 0.3491 0.3210 0.3009 0.3009 0.2823 0.2692 0.2588 0.2516 0.2465 0.2118 0.2350 0.1928 0.1928 0.1696 0.1696 0.1651 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.50672123 Ewald energy TEWEN = 355123.51747114 -Hartree energ DENC = -404974.60588280 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.28980241 PAW double counting = 61673.79351219 -60052.24459910 entropy T*S EENTRO = -0.00030914 eigenvalues EBANDS = -2605.22295260 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.01560334 eV energy without entropy = -417.01529421 energy(sigma->0) = -417.01550030 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11138 total energy-change (2. order) :-0.1385528E+00 (-0.3548070E-03) number of electron 674.0000011 magnetization 0.0642176 augmentation part 200.2257196 magnetization 0.0408460 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.136645 electrons x Angstroem Tr[quadrupol] -14310.194452 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000546 eV added-field ion interaction 6.020444 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20831E-01 rms(broyden)= 0.20829E-01 rms(prec ) = 0.24858E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4776 23.2937 8.3853 3.3051 3.3051 2.5151 2.5151 2.3242 1.3183 1.3183 1.0641 1.0641 0.9996 0.9996 0.7303 0.7303 0.8107 0.8107 0.8246 0.8246 0.5998 0.5583 0.5583 0.5064 0.5064 0.4310 0.1080 0.3653 0.3460 0.3460 0.3104 0.2975 0.2975 0.2832 0.2678 0.2586 0.2118 0.2516 0.2460 0.2353 0.1928 0.1928 0.1696 0.1696 0.1651 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.67223577 Ewald energy TEWEN = 355123.51747114 -Hartree energ DENC = -404968.19567520 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.11123101 PAW double counting = 61674.73261302 -60053.28903500 entropy T*S EENTRO = -0.00057669 eigenvalues EBANDS = -2610.65305348 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.15415611 eV energy without entropy = -417.15357942 energy(sigma->0) = -417.15396388 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10457 total energy-change (2. order) :-0.5229214E-01 (-0.8182866E-04) number of electron 674.0000011 magnetization -0.0962913 augmentation part 200.2218768 magnetization -0.0872845 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.130919 electrons x Angstroem Tr[quadrupol] -14310.132432 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000501 eV added-field ion interaction 5.377517 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15482E-01 rms(broyden)= 0.15482E-01 rms(prec ) = 0.19294E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5205 23.3078 9.0965 3.2362 3.2362 2.3602 2.3602 1.5322 1.5322 0.9681 0.9681 0.9498 0.9498 0.6809 0.6809 0.6811 0.6811 0.6234 0.5452 0.5452 0.5554 0.5554 0.1078 0.3654 0.3654 0.3628 0.3300 0.1666 0.1697 0.1697 0.1928 0.1928 0.2119 0.3040 0.2980 0.2830 0.2358 0.2667 0.2453 0.2548 0.2536 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.02935321 Ewald energy TEWEN = 355123.51747114 -Hartree energ DENC = -404967.29971301 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.06284258 PAW double counting = 61670.78167698 -60049.32042192 entropy T*S EENTRO = -0.00064710 eigenvalues EBANDS = -2610.92764345 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.20644824 eV energy without entropy = -417.20580115 energy(sigma->0) = -417.20623254 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10447 total energy-change (2. order) :-0.4331858E-01 (-0.3805752E-04) number of electron 674.0000011 magnetization -0.0925103 augmentation part 200.2196018 magnetization -0.0577361 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.126761 electrons x Angstroem Tr[quadrupol] -14310.135173 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000470 eV added-field ion interaction 5.206758 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12900E-01 rms(broyden)= 0.12899E-01 rms(prec ) = 0.13252E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5270 23.3480 9.9122 3.2358 3.2358 2.3105 2.3105 1.6279 1.6279 1.0975 1.0975 0.9729 0.9729 0.6850 0.6850 0.7056 0.7056 0.6340 0.5893 0.5893 0.5387 0.5387 0.0992 0.4437 0.3614 0.3614 0.3587 0.3296 0.1660 0.1697 0.1697 0.1928 0.1928 0.3057 0.2119 0.2900 0.2781 0.2357 0.2655 0.2547 0.2536 0.2451 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.85862556 Ewald energy TEWEN = 355123.51747114 -Hartree energ DENC = -404967.91260431 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.03555672 PAW double counting = 61667.88988522 -60046.38754179 entropy T*S EENTRO = -0.00046901 eigenvalues EBANDS = -2610.20132366 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.24976682 eV energy without entropy = -417.24929781 energy(sigma->0) = -417.24961048 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10543 total energy-change (2. order) :-0.3444265E-01 (-0.2110869E-04) number of electron 674.0000011 magnetization -0.0377775 augmentation part 200.2175554 magnetization -0.0061932 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.120296 electrons x Angstroem Tr[quadrupol] -14310.108984 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000423 eV added-field ion interaction 4.582273 eV (added to PSCEN) Broyden mixing: rms(total) = 0.88555E-02 rms(broyden)= 0.88553E-02 rms(prec ) = 0.91678E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5305 23.2575 10.7342 3.2287 3.2287 2.3428 2.3428 1.7556 1.7556 0.9784 0.9784 1.1072 1.1072 0.6802 0.6802 0.7390 0.7390 0.6456 0.6456 0.6347 0.5345 0.5345 0.5437 0.1019 0.3771 0.3723 0.3555 0.3508 0.1662 0.1697 0.1697 0.1928 0.1928 0.2119 0.3112 0.3030 0.2916 0.2719 0.2357 0.2607 0.2552 0.2530 0.2450 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.23418702 Ewald energy TEWEN = 355123.51747114 -Hartree energ DENC = -404968.08032625 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.00836179 PAW double counting = 61669.56974904 -60048.07160138 entropy T*S EENTRO = -0.00051955 eigenvalues EBANDS = -2609.41216459 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.28420947 eV energy without entropy = -417.28368991 energy(sigma->0) = -417.28403628 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10071 total energy-change (2. order) :-0.1335880E-01 (-0.1002387E-04) number of electron 674.0000011 magnetization -0.0246327 augmentation part 200.2158399 magnetization -0.0062416 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.114216 electrons x Angstroem Tr[quadrupol] -14310.092970 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000382 eV added-field ion interaction 4.009912 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48511E-02 rms(broyden)= 0.48509E-02 rms(prec ) = 0.55783E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5242 23.2074 11.2105 3.2264 3.2264 2.4646 2.4646 1.8231 1.8231 0.9774 0.9774 1.0115 1.0115 0.6742 0.6742 0.7879 0.7663 0.7663 0.6261 0.6261 0.6374 0.5318 0.5318 0.4540 0.1078 0.3657 0.3657 0.3557 0.3354 0.1664 0.1697 0.1697 0.1928 0.1928 0.2120 0.3059 0.2925 0.2925 0.2694 0.2357 0.2563 0.2563 0.2518 0.2451 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.66186791 Ewald energy TEWEN = 355123.51747114 -Hartree energ DENC = -404968.52062122 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.00066986 PAW double counting = 61669.76240355 -60048.26379981 entropy T*S EENTRO = -0.00052752 eigenvalues EBANDS = -2608.40566550 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.29756827 eV energy without entropy = -417.29704075 energy(sigma->0) = -417.29739243 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7759 total energy-change (2. order) :-0.4232537E-02 (-0.3790957E-05) number of electron 674.0000011 magnetization -0.0276015 augmentation part 200.2154175 magnetization -0.0145268 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.111058 electrons x Angstroem Tr[quadrupol] -14310.098404 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000361 eV added-field ion interaction 3.899020 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31738E-02 rms(broyden)= 0.31736E-02 rms(prec ) = 0.39428E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5180 23.2088 11.4750 3.2298 3.2298 2.5039 2.5039 1.8976 1.8976 1.1137 1.1137 0.9802 0.9802 0.6723 0.6723 0.8359 0.8359 0.6537 0.6537 0.6737 0.6353 0.5338 0.5338 0.5411 0.1125 0.4121 0.3579 0.3591 0.3591 0.1666 0.1697 0.1697 0.1928 0.1928 0.3209 0.2120 0.3082 0.2921 0.2828 0.2683 0.2357 0.2545 0.2545 0.2506 0.2447 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.55099653 Ewald energy TEWEN = 355123.51747114 -Hartree energ DENC = -404968.93453640 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.99905243 PAW double counting = 61668.66974513 -60047.17109279 entropy T*S EENTRO = -0.00054535 eigenvalues EBANDS = -2607.88352482 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.30180080 eV energy without entropy = -417.30125546 energy(sigma->0) = -417.30161902 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6943 total energy-change (2. order) :-0.1670597E-02 (-0.1686460E-05) number of electron 674.0000011 magnetization -0.0260708 augmentation part 200.2157267 magnetization -0.0146754 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.107657 electrons x Angstroem Tr[quadrupol] -14310.092327 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000339 eV added-field ion interaction 3.458429 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32308E-02 rms(broyden)= 0.32306E-02 rms(prec ) = 0.41873E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4929 18.9149 11.6928 3.5476 3.5476 2.5070 2.2215 1.6997 1.2407 1.2407 0.8848 0.8848 0.9412 0.9412 0.6494 0.6494 0.6594 0.6329 0.5164 0.5164 0.5221 0.4205 0.4205 0.4005 0.1272 0.3526 0.1675 0.1692 0.1699 0.1926 0.1926 0.3150 0.3055 0.2942 0.2788 0.2330 0.2664 0.2594 0.2491 0.2475 0.2453 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.11042787 Ewald energy TEWEN = 355123.51747114 -Hartree energ DENC = -404969.38459786 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.99917650 PAW double counting = 61667.73962651 -60046.24236865 entropy T*S EENTRO = -0.00055447 eigenvalues EBANDS = -2606.99328576 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.30347140 eV energy without entropy = -417.30291693 energy(sigma->0) = -417.30328658 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6618 total energy-change (2. order) :-0.9887370E-03 (-0.1201536E-05) number of electron 674.0000011 magnetization -0.0264351 augmentation part 200.2160699 magnetization -0.0162920 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.104717 electrons x Angstroem Tr[quadrupol] -14310.087565 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000321 eV added-field ion interaction 3.051533 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32659E-02 rms(broyden)= 0.32657E-02 rms(prec ) = 0.42926E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4903 18.9388 11.7809 3.5349 3.5349 2.6277 2.3752 2.0184 1.3732 1.3732 0.8747 0.8747 0.8912 0.8912 0.6463 0.6463 0.7362 0.7362 0.5201 0.5201 0.5169 0.4608 0.4093 0.4093 0.1282 0.3803 0.1676 0.1691 0.1699 0.1926 0.1926 0.3304 0.3095 0.3023 0.2932 0.2331 0.2751 0.2663 0.2601 0.2497 0.2475 0.2446 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.70354942 Ewald energy TEWEN = 355123.51747114 -Hartree energ DENC = -404969.89052894 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.00056939 PAW double counting = 61667.56469817 -60046.06807029 entropy T*S EENTRO = -0.00057226 eigenvalues EBANDS = -2606.08221008 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.30446014 eV energy without entropy = -417.30388787 energy(sigma->0) = -417.30426938 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6691 total energy-change (2. order) :-0.8685915E-03 (-0.1048167E-05) number of electron 674.0000011 magnetization -0.0083040 augmentation part 200.2158843 magnetization 0.0003771 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.102289 electrons x Angstroem Tr[quadrupol] -14310.083406 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000306 eV added-field ion interaction 2.675572 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25987E-02 rms(broyden)= 0.25985E-02 rms(prec ) = 0.32067E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4818 19.0253 11.8149 3.5544 3.5544 2.8990 2.4695 1.8824 1.4217 1.4217 0.8785 0.8785 0.9566 0.9566 0.8393 0.6310 0.6310 0.7036 0.5880 0.5210 0.5210 0.5185 0.1285 0.4009 0.4009 0.3781 0.3781 0.1677 0.1690 0.1700 0.1926 0.1926 0.3223 0.3067 0.2964 0.2930 0.2326 0.2727 0.2665 0.2596 0.2480 0.2480 0.2447 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.32760373 Ewald energy TEWEN = 355123.51747114 -Hartree energ DENC = -404970.43273822 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.00232797 PAW double counting = 61667.14669653 -60045.64936145 entropy T*S EENTRO = -0.00055766 eigenvalues EBANDS = -2605.16740409 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.30532873 eV energy without entropy = -417.30477107 energy(sigma->0) = -417.30514284 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6484 total energy-change (2. order) :-0.3715146E-03 (-0.7067132E-06) number of electron 674.0000011 magnetization 0.0105161 augmentation part 200.2155351 magnetization 0.0139315 DIPCOR: dipole corrections for dipol direction 3 min pos 242, dipolmoment 0.000000 0.000000 0.098109 electrons x Angstroem Tr[quadrupol] -14309.944799 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000282 eV added-field ion interaction -0.360969 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35446E-02 rms(broyden)= 0.35444E-02 rms(prec ) = 0.50423E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4789 18.9035 11.8857 3.5266 3.5266 3.3050 2.4894 2.1628 1.4238 1.4238 1.0116 1.0116 0.8756 0.8756 0.8852 0.6399 0.6399 0.7316 0.7316 0.5240 0.5240 0.5547 0.5269 0.1015 0.3924 0.3924 0.3711 0.1663 0.1701 0.1690 0.1926 0.1926 0.3265 0.3101 0.3076 0.2931 0.2318 0.2767 0.2656 0.2630 0.2576 0.2433 0.2433 0.2468 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.29108689 Ewald energy TEWEN = 355123.51747114 -Hartree energ DENC = -404970.85351828 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.00400477 PAW double counting = 61666.92154194 -60045.42473991 entropy T*S EENTRO = -0.00056728 eigenvalues EBANDS = -2601.71161283 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.30570024 eV energy without entropy = -417.30513296 energy(sigma->0) = -417.30551115 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6603 total energy-change (2. order) :-0.3237549E-03 (-0.8709480E-06) number of electron 674.0000011 magnetization 0.0211245 augmentation part 200.2156382 magnetization 0.0198761 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 0.098301 electrons x Angstroem Tr[quadrupol] -14309.890761 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000283 eV added-field ion interaction -1.534849 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91188E-03 rms(broyden)= 0.91086E-03 rms(prec ) = 0.10098E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4712 18.9381 11.9222 3.5181 3.5181 3.6450 2.4955 2.1021 1.7242 1.2735 1.2735 0.8733 0.8733 0.8922 0.8922 0.6521 0.6521 0.7250 0.7250 0.5268 0.5268 0.5643 0.5209 0.5209 0.0759 0.3866 0.3866 0.3724 0.1654 0.1700 0.1692 0.1925 0.1925 0.3245 0.3115 0.3073 0.2931 0.2318 0.2770 0.2644 0.2644 0.2576 0.2431 0.2431 0.2469 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.11720589 Ewald energy TEWEN = 355123.51747114 -Hartree energ DENC = -404971.20221308 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.00529427 PAW double counting = 61667.02953781 -60045.53401200 entropy T*S EENTRO = -0.00054708 eigenvalues EBANDS = -2600.18939427 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.30602400 eV energy without entropy = -417.30547692 energy(sigma->0) = -417.30584164 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6448 total energy-change (2. order) :-0.2068913E-03 (-0.5383343E-06) number of electron 674.0000011 magnetization 0.0145245 augmentation part 200.2154892 magnetization 0.0104579 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 0.098761 electrons x Angstroem Tr[quadrupol] -14309.895064 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000285 eV added-field ion interaction -1.542032 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20510E-02 rms(broyden)= 0.20506E-02 rms(prec ) = 0.28141E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2139 12.4473 6.0181 3.5971 2.7896 2.7896 2.2424 1.9255 1.9255 1.1140 1.1140 1.0421 0.8657 0.8657 0.6837 0.6837 0.7515 0.7515 0.5970 0.5379 0.5379 0.0576 0.5014 0.3767 0.3767 0.1648 0.1695 0.1699 0.1947 0.3280 0.3105 0.3105 0.2993 0.2750 0.2771 0.2277 0.2604 0.2398 0.2465 0.2465 0.2446 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.11002046 Ewald energy TEWEN = 355123.51747114 -Hartree energ DENC = -404971.50348890 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.00646462 PAW double counting = 61667.07303471 -60045.57885109 entropy T*S EENTRO = -0.00054533 eigenvalues EBANDS = -2599.88096981 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.30623089 eV energy without entropy = -417.30568556 energy(sigma->0) = -417.30604911 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4596 total energy-change (2. order) :-0.5569113E-04 (-0.1512892E-06) number of electron 674.0000011 magnetization 0.0038193 augmentation part 200.2153388 magnetization 0.0009781 DIPCOR: dipole corrections for dipol direction 3 min pos 240, dipolmoment 0.000000 0.000000 0.098283 electrons x Angstroem Tr[quadrupol] -14309.927133 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000283 eV added-field ion interaction -0.948092 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91197E-03 rms(broyden)= 0.91144E-03 rms(prec ) = 0.10759E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2217 12.4482 6.0827 3.8120 2.9591 2.9591 2.3824 2.0175 1.9441 1.3146 1.0145 1.0145 0.8647 0.8647 0.7146 0.7146 0.7515 0.7515 0.6256 0.5654 0.5309 0.5309 0.0524 0.5010 0.3839 0.3671 0.1648 0.1694 0.1699 0.1945 0.3288 0.3109 0.3024 0.2226 0.2808 0.2762 0.2694 0.2595 0.2363 0.2421 0.2464 0.2464 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.70396274 Ewald energy TEWEN = 355123.51747114 -Hartree energ DENC = -404971.64194347 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.00703231 PAW double counting = 61667.02824106 -60045.53470129 entropy T*S EENTRO = -0.00055480 eigenvalues EBANDS = -2600.33642759 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.30628658 eV energy without entropy = -417.30573178 energy(sigma->0) = -417.30610165 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6144 total energy-change (2. order) :-0.1683736E-03 (-0.2724063E-06) number of electron 674.0000011 magnetization 0.0017101 augmentation part 200.2153902 magnetization 0.0011068 DIPCOR: dipole corrections for dipol direction 3 min pos 240, dipolmoment 0.000000 0.000000 0.098025 electrons x Angstroem Tr[quadrupol] -14309.928195 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000281 eV added-field ion interaction -0.945606 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43266E-03 rms(broyden)= 0.43158E-03 rms(prec ) = 0.57506E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2253 12.4468 6.7674 3.8933 2.9620 2.9620 2.4256 2.0298 1.9258 1.3493 1.0270 1.0270 0.8601 0.8601 0.7157 0.7157 0.7561 0.7561 0.7430 0.5903 0.5279 0.5279 0.0531 0.4811 0.4122 0.3839 0.3583 0.1647 0.1694 0.1700 0.1944 0.3261 0.3043 0.3043 0.2205 0.2785 0.2728 0.2653 0.2594 0.2371 0.2428 0.2473 0.2473 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.70645084 Ewald energy TEWEN = 355123.51747114 -Hartree energ DENC = -404971.77033312 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.00745433 PAW double counting = 61667.02594292 -60045.53314382 entropy T*S EENTRO = -0.00055180 eigenvalues EBANDS = -2600.21037875 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.30645495 eV energy without entropy = -417.30590315 energy(sigma->0) = -417.30627102 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4861 total energy-change (2. order) :-0.1143891E-03 (-0.1889217E-06) number of electron 674.0000011 magnetization -0.0006849 augmentation part 200.2153425 magnetization -0.0008204 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.095883 electrons x Angstroem Tr[quadrupol] -14310.145712 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000269 eV added-field ion interaction 3.366258 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16401E-02 rms(broyden)= 0.16397E-02 rms(prec ) = 0.23807E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2245 12.4723 6.6461 4.3922 2.8544 2.8544 2.3740 2.0220 2.0220 1.4692 1.1343 0.7492 0.7492 1.0030 1.0030 0.8326 0.8326 0.8131 0.7501 0.6243 0.0301 0.5277 0.5277 0.4936 0.4936 0.3861 0.3763 0.3455 0.1645 0.1692 0.1701 0.1959 0.3182 0.3019 0.3019 0.2193 0.2784 0.2368 0.2368 0.2692 0.2654 0.2565 0.2455 0.2472 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.01832658 Ewald energy TEWEN = 355123.51747114 -Hartree energ DENC = -404971.87137528 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.00779091 PAW double counting = 61667.00497387 -60045.51272672 entropy T*S EENTRO = -0.00056299 eigenvalues EBANDS = -2604.42110018 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.30656934 eV energy without entropy = -417.30600636 energy(sigma->0) = -417.30638168 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4650 total energy-change (2. order) :-0.6255777E-04 (-0.1463396E-06) number of electron 674.0000011 magnetization 0.0017996 augmentation part 200.2153872 magnetization 0.0019649 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.094311 electrons x Angstroem Tr[quadrupol] -14310.245681 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000260 eV added-field ion interaction 5.280815 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20859E-02 rms(broyden)= 0.20856E-02 rms(prec ) = 0.30714E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2217 12.4534 6.7432 4.5702 2.8447 2.8447 2.3803 2.0404 2.0404 1.5845 1.2313 0.7667 0.7667 0.9897 0.9897 0.8268 0.8268 0.9320 0.7384 0.6932 0.0256 0.5294 0.5294 0.5496 0.4606 0.4606 0.3812 0.3651 0.1645 0.1693 0.1700 0.3335 0.1941 0.2111 0.3178 0.3038 0.2970 0.2784 0.2691 0.2360 0.2570 0.2555 0.2480 0.2458 0.2384 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.93289235 Ewald energy TEWEN = 355123.51747114 -Hartree energ DENC = -404971.94626753 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.00791720 PAW double counting = 61666.92275708 -60045.43086340 entropy T*S EENTRO = -0.00056336 eigenvalues EBANDS = -2606.26060871 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.30663190 eV energy without entropy = -417.30606855 energy(sigma->0) = -417.30644412 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2782 total energy-change (2. order) :-0.3018709E-04 (-0.2642901E-07) number of electron 674.0000011 magnetization -0.0041322 augmentation part 200.2153400 magnetization -0.0045680 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.093889 electrons x Angstroem Tr[quadrupol] -14310.288877 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000258 eV added-field ion interaction 6.097542 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16981E-02 rms(broyden)= 0.16979E-02 rms(prec ) = 0.25119E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1167 12.2513 4.7668 2.8823 2.3384 2.3384 2.1065 1.0412 1.0412 1.3020 1.3020 1.0686 1.0686 0.8097 0.8097 0.9063 0.8144 0.6889 0.0304 0.6213 0.6019 0.5198 0.4992 0.4717 0.3770 0.3691 0.1645 0.1698 0.1697 0.2002 0.2113 0.3186 0.3053 0.3033 0.2888 0.2737 0.2645 0.2350 0.2416 0.2490 0.2468 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.74962218 Ewald energy TEWEN = 355123.51747114 -Hartree energ DENC = -404971.99440103 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.00808576 PAW double counting = 61666.92242148 -60045.43059851 entropy T*S EENTRO = -0.00056350 eigenvalues EBANDS = -2607.02933291 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.30666209 eV energy without entropy = -417.30609859 energy(sigma->0) = -417.30647425 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3664 total energy-change (2. order) :-0.2012296E-04 (-0.7791027E-07) number of electron 674.0000011 magnetization 0.0005650 augmentation part 200.2154045 magnetization 0.0015439 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.094400 electrons x Angstroem Tr[quadrupol] -14310.304317 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000261 eV added-field ion interaction 6.412398 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47204E-03 rms(broyden)= 0.47090E-03 rms(prec ) = 0.59628E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1157 12.2573 4.9987 2.8805 2.4202 2.4202 2.0898 1.8218 1.0274 1.0274 1.1915 1.0649 1.0649 0.7924 0.7924 0.9213 0.7885 0.7282 0.6576 0.6253 0.0190 0.5122 0.4596 0.4596 0.3890 0.3719 0.1646 0.1697 0.1697 0.3365 0.3224 0.2003 0.2117 0.3039 0.3028 0.2729 0.2729 0.2336 0.2633 0.2413 0.2505 0.2471 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.06447513 Ewald energy TEWEN = 355123.51747114 -Hartree energ DENC = -404972.00704235 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.00805223 PAW double counting = 61666.89000061 -60045.39847803 entropy T*S EENTRO = -0.00055388 eigenvalues EBANDS = -2607.33124038 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.30668221 eV energy without entropy = -417.30612833 energy(sigma->0) = -417.30649758 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3803 total energy-change (2. order) :-0.4572493E-04 (-0.6991337E-07) number of electron 674.0000011 magnetization -0.0007160 augmentation part 200.2153489 magnetization -0.0007883 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.094655 electrons x Angstroem Tr[quadrupol] -14310.304807 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000262 eV added-field ion interaction 6.429722 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39350E-03 rms(broyden)= 0.39225E-03 rms(prec ) = 0.55106E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1121 12.2592 4.9885 2.8040 2.3526 2.3526 2.1589 1.9322 1.1013 1.1013 1.2119 1.1193 1.1193 0.8895 0.8895 0.9229 0.7881 0.7360 0.7360 0.0086 0.6197 0.5677 0.4787 0.4787 0.4022 0.1646 0.1699 0.1696 0.3764 0.3549 0.2003 0.2118 0.3204 0.3077 0.3077 0.3020 0.2921 0.2762 0.2636 0.2343 0.2409 0.2495 0.2469 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.08179733 Ewald energy TEWEN = 355123.51747114 -Hartree energ DENC = -404972.06857603 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.00833808 PAW double counting = 61666.91136093 -60045.41976119 entropy T*S EENTRO = -0.00055266 eigenvalues EBANDS = -2607.28743885 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.30672794 eV energy without entropy = -417.30617528 energy(sigma->0) = -417.30654372 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3855 total energy-change (2. order) :-0.4558354E-04 (-0.6911937E-07) number of electron 674.0000011 magnetization -0.0009462 augmentation part 200.2153672 magnetization -0.0005819 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.095101 electrons x Angstroem Tr[quadrupol] -14310.289464 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000265 eV added-field ion interaction 6.176282 eV (added to PSCEN) Broyden mixing: rms(total) = 0.81416E-03 rms(broyden)= 0.81358E-03 rms(prec ) = 0.11924E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1064 12.2592 5.1488 2.6639 2.5335 2.1221 2.1221 2.1439 1.0877 1.0877 1.3181 1.1197 1.1197 0.9539 0.9539 0.9104 0.8209 0.7875 0.7299 0.0099 0.6205 0.5682 0.5226 0.5226 0.4362 0.1647 0.1699 0.1694 0.3858 0.3755 0.1937 0.2100 0.3397 0.2891 0.2891 0.3169 0.3005 0.3005 0.2762 0.2334 0.2631 0.2403 0.2489 0.2470 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.82835521 Ewald energy TEWEN = 355123.51747114 -Hartree energ DENC = -404972.07788737 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.00834642 PAW double counting = 61666.90162869 -60045.41008692 entropy T*S EENTRO = -0.00055019 eigenvalues EBANDS = -2607.02468382 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.30677352 eV energy without entropy = -417.30622333 energy(sigma->0) = -417.30659012 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2431 total energy-change (2. order) :-0.1983782E-04 (-0.8057528E-08) number of electron 674.0000011 magnetization 0.0008481 augmentation part 200.2153749 magnetization 0.0013226 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.095217 electrons x Angstroem Tr[quadrupol] -14310.273805 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000265 eV added-field ion interaction 5.899692 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65185E-03 rms(broyden)= 0.65115E-03 rms(prec ) = 0.95487E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1109 12.2729 5.3529 2.9201 2.9201 2.1248 1.9112 1.9112 1.1725 1.1725 1.0036 1.0036 1.2531 1.1882 1.1882 0.9191 0.7885 0.7484 0.7484 0.0121 0.6202 0.5785 0.5647 0.5647 0.5212 0.4503 0.3747 0.3550 0.3550 0.1644 0.1699 0.1694 0.1950 0.2083 0.3241 0.3037 0.3063 0.2822 0.2767 0.2666 0.2340 0.2367 0.2510 0.2479 0.2479 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.55176443 Ewald energy TEWEN = 355123.51747114 -Hartree energ DENC = -404972.07949995 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.00832759 PAW double counting = 61666.88692729 -60045.39535237 entropy T*S EENTRO = -0.00055029 eigenvalues EBANDS = -2606.74651452 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.30679336 eV energy without entropy = -417.30624307 energy(sigma->0) = -417.30660993 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2513 total energy-change (2. order) :-0.1974456E-04 (-0.1026199E-07) number of electron 674.0000011 magnetization -0.0005276 augmentation part 200.2153630 magnetization -0.0004938 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.095342 electrons x Angstroem Tr[quadrupol] -14310.257941 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000266 eV added-field ion interaction 5.622968 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53772E-03 rms(broyden)= 0.53688E-03 rms(prec ) = 0.78386E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1748 12.2799 5.1234 5.1234 3.0834 2.2226 1.6982 1.2756 1.2756 1.1113 1.1113 0.8777 0.8777 0.8311 0.8311 0.6220 0.6220 0.6903 0.6903 0.0121 0.6003 0.5671 0.4195 0.4195 0.4297 0.3730 0.3604 0.1643 0.1696 0.3191 0.3016 0.2853 0.2853 0.2097 0.2198 0.2773 0.2614 0.2334 0.2492 0.2434 0.2443 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.27503953 Ewald energy TEWEN = 355123.51747114 -Hartree energ DENC = -404972.08237583 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.00833039 PAW double counting = 61666.89488698 -60045.40320549 entropy T*S EENTRO = -0.00055117 eigenvalues EBANDS = -2606.46704197 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.30681310 eV energy without entropy = -417.30626194 energy(sigma->0) = -417.30662938 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2315 total energy-change (2. order) :-0.1211459E-04 (-0.5578102E-08) number of electron 674.0000011 magnetization 0.0000316 augmentation part 200.2153574 magnetization 0.0003318 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.095446 electrons x Angstroem Tr[quadrupol] -14310.242323 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000267 eV added-field ion interaction 5.344353 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35890E-03 rms(broyden)= 0.35762E-03 rms(prec ) = 0.52025E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1753 12.2927 5.2090 5.2090 3.2105 2.2754 1.7307 1.3316 1.3316 1.1060 1.1060 0.8689 0.8689 0.9079 0.9079 0.6208 0.6208 0.8009 0.0121 0.6679 0.6182 0.6182 0.5553 0.3853 0.3853 0.3942 0.3777 0.3587 0.1641 0.1694 0.3196 0.1942 0.3040 0.2939 0.2120 0.2771 0.2630 0.2340 0.2385 0.2547 0.2492 0.2442 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.99642399 Ewald energy TEWEN = 355123.51747114 -Hartree energ DENC = -404972.08813919 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.00832681 PAW double counting = 61666.86615634 -60045.37436878 entropy T*S EENTRO = -0.00055215 eigenvalues EBANDS = -2606.18277669 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.30682522 eV energy without entropy = -417.30627307 energy(sigma->0) = -417.30664117 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2572 total energy-change (2. order) :-0.1349026E-04 (-0.1171202E-07) number of electron 674.0000011 magnetization -0.0002009 augmentation part 200.2153467 magnetization -0.0000641 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.095563 electrons x Angstroem Tr[quadrupol] -14310.226224 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000267 eV added-field ion interaction 5.065802 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12426E-03 rms(broyden)= 0.12052E-03 rms(prec ) = 0.16651E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1844 12.3059 5.3076 5.3076 3.4855 2.4565 1.7318 1.3779 1.3779 1.1953 0.9266 0.9266 1.0229 1.0229 1.0043 0.8026 0.6219 0.6219 0.6869 0.6328 0.6328 0.0124 0.5666 0.4264 0.4264 0.4029 0.3593 0.3593 0.1641 0.1695 0.1832 0.3418 0.3196 0.3033 0.2951 0.2105 0.2749 0.2633 0.2320 0.2380 0.2536 0.2495 0.2442 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.71787296 Ewald energy TEWEN = 355123.51747114 -Hartree energ DENC = -404972.08904846 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.00832984 PAW double counting = 61666.86739947 -60045.37553465 entropy T*S EENTRO = -0.00055299 eigenvalues EBANDS = -2605.90340935 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.30683871 eV energy without entropy = -417.30628572 energy(sigma->0) = -417.30665438 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 73) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2604 total energy-change (2. order) :-0.8168376E-05 (-0.1418387E-07) number of electron 674.0000011 magnetization -0.0002009 augmentation part 200.2153467 magnetization -0.0000641 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.095725 electrons x Angstroem Tr[quadrupol] -14310.210581 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000268 eV added-field ion interaction 4.788769 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.44083909 Ewald energy TEWEN = 355123.51747114 -Hartree energ DENC = -404972.09177896 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.00834083 PAW double counting = 61666.86187417 -60045.36996273 entropy T*S EENTRO = -0.00055399 eigenvalues EBANDS = -2605.62370974 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.30684688 eV energy without entropy = -417.30629289 energy(sigma->0) = -417.30666221 -------------------------------------------------------------------------------------------------------- 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 -73.9608 2 -73.9525 3 -73.9573 4 -73.9586 5 -73.9537 6 -73.9434 7 -73.9499 8 -73.9493 9 -73.9628 10 -73.9520 11 -73.9618 12 -73.9458 13 -73.9587 14 -73.9637 15 -73.9615 16 -73.9560 17 -74.4844 18 -74.4853 19 -74.4705 20 -74.4748 21 -74.4785 22 -74.4767 23 -74.4634 24 -74.4854 25 -74.4681 26 -74.4727 27 -74.4783 28 -74.4764 29 -74.4833 30 -74.4868 31 -74.4825 32 -74.4714 33 -74.4857 34 -74.4727 35 -74.5042 36 -74.4883 37 -74.4839 38 -74.4793 39 -74.4814 40 -74.4908 41 -74.4668 42 -74.4657 43 -74.4687 44 -74.4663 45 -74.4620 46 -74.4786 47 -74.5316 48 -74.4717 49 -73.9461 50 -73.9756 51 -73.9926 52 -73.9839 53 -74.1441 54 -73.9426 55 -73.9679 56 -73.9841 57 -73.9833 58 -73.9650 59 -73.9809 60 -73.9650 61 -73.9796 62 -73.9698 63 -73.9513 64 -73.9864 65 -40.4586 66 -39.7787 67 -39.8473 68 -40.6187 69 -76.8286 70 -76.9578 71 -76.8955 72 -75.7790 73 -94.8242 E-fermi : -0.3103 XC(G=0): -5.1257 alpha+bet : -5.3767 Fermi energy: -0.3103192776 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies 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-0.8417 1.00000 306 -0.8367 1.00000 307 -0.7836 1.00000 308 -0.7791 1.00000 309 -0.7009 1.00000 310 -0.6648 1.00000 311 -0.6516 1.00000 312 -0.6454 1.00000 313 -0.6420 1.00000 314 -0.6272 1.00000 315 -0.5824 1.00000 316 -0.5324 1.00000 317 -0.5239 1.00000 318 -0.4776 1.00001 319 -0.4456 1.00044 320 -0.4412 1.00068 321 -0.4387 1.00086 322 -0.3416 0.93094 323 -0.3231 0.70799 324 -0.2829 0.10418 325 -0.2792 0.07017 326 -0.2784 0.06369 327 -0.2727 0.02304 328 -0.2708 0.01238 329 -0.2695 0.00570 330 -0.2677 -0.00233 331 -0.2629 -0.01887 332 -0.2602 -0.02542 333 -0.2556 -0.03237 334 -0.2548 -0.03315 335 -0.2414 -0.03251 336 -0.2112 -0.00846 337 -0.2105 -0.00807 338 -0.2056 -0.00580 339 -0.0754 -0.00000 340 -0.0597 -0.00000 341 -0.0398 -0.00000 342 -0.0377 -0.00000 343 -0.0305 -0.00000 344 -0.0299 -0.00000 345 -0.0277 -0.00000 346 -0.0201 -0.00000 347 -0.0146 -0.00000 348 -0.0120 -0.00000 349 -0.0074 -0.00000 350 -0.0060 -0.00000 351 -0.0017 -0.00000 352 0.0014 -0.00000 353 0.1033 -0.00000 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406 5.1667 0.00000 407 5.2014 0.00000 408 5.2384 0.00000 409 5.2828 0.00000 410 5.3073 0.00000 411 5.3187 0.00000 412 5.3661 0.00000 413 5.6135 0.00000 414 5.6766 0.00000 415 5.7002 0.00000 416 5.7286 0.00000 417 5.7714 0.00000 418 5.8104 0.00000 419 5.8334 0.00000 420 5.8863 0.00000 421 5.9372 0.00000 422 6.1559 0.00000 423 6.2203 0.00000 424 6.2756 0.00000 425 6.3127 0.00000 426 6.3726 0.00000 427 6.3799 0.00000 428 6.3874 0.00000 429 6.4729 0.00000 430 6.5300 0.00000 431 6.7108 0.00000 432 6.7532 0.00000 433 6.8355 0.00000 434 6.8751 0.00000 435 6.8855 0.00000 436 7.0214 0.00000 437 7.0322 0.00000 438 7.0695 0.00000 439 7.0779 0.00000 440 7.1050 0.00000 441 7.2297 0.00000 442 7.2729 0.00000 443 7.3288 0.00000 444 7.3734 0.00000 445 7.4214 0.00000 446 7.4588 0.00000 447 7.4834 0.00000 448 7.4971 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -23.2751 1.00000 2 -21.4335 1.00000 3 -20.9313 1.00000 4 -20.5762 1.00000 5 -12.4650 1.00000 6 -9.8281 1.00000 7 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AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | Specifying the vdW parameters | | VDW_A1 = 0.429 | | VDW_A2 = 4.441 | | VDW_S8 = 0.787 | | in the INCAR file will overwrite the defaults for pbe. Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.77607 E6 (eV) : -19.9783 E8 (eV) : -17.7978 % E8 : 47.11 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65234 1353.65234 1353.65234 Ewald 390556.59989390230.40978************ -220.86316 -216.40920 -23.24991 Hartree400807.39115400510.98539************ -163.72368 -178.30171 22.16859 E(xc) -2991.52603 -2991.41939 -3009.62923 -0.21351 -0.17111 -0.21984 Local ************************809857.92323 372.37724 397.18689 -7.41813 n-local 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-.191E+02 -.162E-04 0.335E-04 -.544E-03 ----------------------------------------------------------------------------------------------- -.445E+02 -.943E+01 0.303E+02 -.426E-12 -.853E-13 -.150E-10 0.445E+02 0.943E+01 -.304E+02 -.475E-04 0.209E-03 0.134E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 10.99189 6.36084 0.03355 -0.001975 0.002758 0.011636 9.60755 8.76174 0.03067 0.002904 0.006421 0.000857 8.22231 6.36091 0.03735 0.002251 0.007044 0.016414 6.83532 8.76171 0.03713 -0.002495 0.000465 0.028281 12.37806 3.95948 0.03572 -0.002654 0.004230 0.010854 10.99346 1.55971 0.03416 0.006715 -0.002416 0.027300 9.60786 3.96055 0.03376 -0.001137 0.007063 0.021049 2.67649 1.56054 0.02978 0.004000 0.001287 -0.004763 15.15098 8.76164 0.04006 0.004532 0.002250 0.035051 13.76348 6.36126 0.03528 -0.003065 0.007563 0.004100 12.37744 8.76154 0.03541 -0.000274 0.005602 0.009928 5.44984 6.36032 0.03550 0.005353 0.004105 0.019273 8.22137 1.55965 0.03391 -0.002930 0.003472 0.020634 6.83618 3.96017 0.03925 0.004474 0.003404 0.021567 5.44942 1.55939 0.03633 -0.000241 -0.000173 0.008285 4.06340 3.95944 0.03620 0.003254 0.001806 0.005200 12.37811 7.15839 2.33121 -0.005034 0.002423 -0.042144 10.99191 4.75778 2.33293 -0.018810 -0.003014 -0.017881 9.60550 7.16105 2.33335 -0.000663 -0.002253 -0.041454 13.76661 4.75853 2.33054 -0.021438 -0.001450 -0.074625 10.99193 9.55901 2.33351 0.002467 -0.006129 -0.034626 4.06426 2.35857 2.33224 -0.004343 -0.017634 -0.062633 8.22237 9.56054 2.32640 0.002366 -0.015417 -0.023282 12.38188 2.35775 2.33442 -0.021720 -0.024121 -0.047693 8.21759 4.76100 2.33782 0.020533 -0.006542 -0.029751 6.83203 7.15629 2.33905 0.010137 0.005978 -0.023172 5.44832 4.75891 2.33819 0.014778 -0.007143 -0.071895 15.15302 7.15457 2.33773 0.000906 0.016659 -0.036322 9.60795 2.35761 2.33097 0.006557 -0.013687 -0.024043 13.76392 9.55811 2.33379 -0.001118 0.004862 -0.023748 6.83204 2.35952 2.33585 0.024894 -0.014984 -0.036692 16.53690 9.54964 2.34279 0.001761 -0.009360 -0.000144 5.45424 3.15271 4.59209 0.014316 -0.027420 -0.067402 4.05889 5.55025 4.58052 -0.006082 -0.012330 -0.049838 2.67367 3.15064 4.58422 -0.059324 -0.030084 -0.087934 12.37315 5.54889 4.58128 -0.020942 -0.010746 -0.036601 6.83919 0.75565 4.58900 -0.000994 -0.007188 -0.010216 10.99118 7.95116 4.58689 0.004735 -0.002271 -0.011135 4.06231 0.75135 4.58499 -0.002865 0.000361 -0.010166 13.76381 7.95783 4.58504 -0.003010 0.010077 -0.014366 9.60440 5.54686 4.59392 -0.007276 0.013822 -0.012275 8.22749 3.15205 4.59125 0.018642 -0.010490 -0.015444 6.83520 5.55245 4.59837 0.009502 -0.024936 -0.041312 10.98782 3.15269 4.59371 -0.005830 -0.021451 -0.017413 8.22121 7.95437 4.58705 0.000107 -0.014211 0.001132 1.28745 0.75190 4.58456 -0.006827 -0.026978 0.004549 5.45058 7.93638 4.61773 -0.006770 -0.002002 0.012134 9.60665 0.75362 4.58917 0.017657 -0.022184 0.000261 6.85096 3.92322 6.88492 -0.006742 -0.037405 -0.010680 5.45045 1.53674 6.88109 -0.000761 -0.026607 0.045177 4.03970 3.91011 6.84035 -0.042141 -0.038529 -0.074292 8.22040 1.54453 6.90055 0.006867 -0.026590 0.004367 5.44142 6.32946 6.88455 0.020758 -0.026274 -0.020110 15.14129 8.75580 6.88506 -0.010032 -0.012565 0.067340 13.73644 6.35345 6.85094 -0.013431 -0.010639 -0.013174 12.37288 8.75028 6.88064 -0.011456 0.003572 0.039064 2.67228 1.53580 6.88033 -0.027711 -0.036170 0.031799 12.36616 3.94225 6.88279 -0.018736 -0.004737 0.037926 10.98886 1.54459 6.88297 -0.007459 -0.010754 0.055607 9.60523 3.93822 6.91693 0.009884 0.003104 0.031439 9.60466 8.74110 6.88051 0.000117 -0.002778 0.033727 8.22874 6.34129 6.89259 0.006755 0.029302 -0.107496 6.84183 8.75062 6.88329 -0.003651 -0.000517 0.061220 10.98677 6.34213 6.88292 -0.016021 0.006588 0.041119 8.56172 3.26873 9.49147 -0.040470 -0.213810 -0.427629 8.13795 5.38388 8.93544 -0.158727 0.234519 0.537372 5.51401 4.84019 9.49989 -0.074557 0.016942 0.299946 4.94318 6.28622 9.47437 -0.109978 0.273505 0.412879 8.03383 5.72070 9.90591 -0.007959 -0.417486 -0.526420 4.85521 5.42377 9.03839 0.109750 0.157715 0.015109 8.53535 3.29592 10.47533 -0.122748 0.099046 -0.121400 6.28237 4.32016 11.11634 0.237358 -0.063689 -0.938901 7.73067 4.59424 11.04552 0.306065 0.329223 1.236474 ----------------------------------------------------------------------------------- total drift: -0.000280 0.000108 -0.004509 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.0829171787 eV energy without entropy= -455.0823631894 energy(sigma->0) = -455.08273252 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 7.790 2 0.375 0.214 7.202 7.790 3 0.375 0.214 7.202 7.790 4 0.375 0.214 7.202 7.790 5 0.375 0.214 7.203 7.791 6 0.375 0.213 7.203 7.791 7 0.375 0.213 7.203 7.791 8 0.374 0.213 7.203 7.791 9 0.375 0.214 7.202 7.790 10 0.375 0.213 7.203 7.791 11 0.375 0.214 7.202 7.791 12 0.375 0.213 7.202 7.791 13 0.375 0.213 7.202 7.790 14 0.375 0.214 7.202 7.790 15 0.375 0.214 7.202 7.791 16 0.375 0.214 7.202 7.791 17 0.366 0.273 7.197 7.835 18 0.365 0.273 7.196 7.834 19 0.365 0.272 7.198 7.835 20 0.366 0.274 7.199 7.838 21 0.365 0.273 7.197 7.836 22 0.365 0.273 7.198 7.837 23 0.365 0.273 7.199 7.837 24 0.365 0.273 7.196 7.834 25 0.365 0.272 7.198 7.836 26 0.365 0.273 7.198 7.835 27 0.366 0.274 7.198 7.837 28 0.365 0.273 7.198 7.837 29 0.365 0.272 7.195 7.833 30 0.366 0.273 7.196 7.835 31 0.366 0.273 7.197 7.835 32 0.365 0.272 7.197 7.834 33 0.366 0.275 7.198 7.839 34 0.367 0.275 7.201 7.843 35 0.367 0.276 7.196 7.839 36 0.366 0.275 7.198 7.839 37 0.366 0.273 7.198 7.837 38 0.365 0.273 7.198 7.836 39 0.365 0.273 7.198 7.836 40 0.366 0.274 7.197 7.838 41 0.365 0.273 7.199 7.837 42 0.366 0.273 7.199 7.838 43 0.366 0.274 7.199 7.839 44 0.366 0.273 7.200 7.838 45 0.365 0.273 7.201 7.839 46 0.366 0.273 7.198 7.837 47 0.367 0.276 7.188 7.831 48 0.366 0.273 7.199 7.837 49 0.376 0.217 7.219 7.812 50 0.376 0.216 7.203 7.795 51 0.370 0.213 7.218 7.801 52 0.377 0.218 7.201 7.795 53 0.357 0.226 7.195 7.778 54 0.375 0.213 7.208 7.796 55 0.375 0.213 7.213 7.801 56 0.376 0.216 7.201 7.793 57 0.376 0.216 7.202 7.794 58 0.376 0.215 7.204 7.794 59 0.376 0.216 7.201 7.793 60 0.377 0.219 7.206 7.802 61 0.376 0.215 7.202 7.793 62 0.378 0.221 7.216 7.814 63 0.374 0.213 7.206 7.794 64 0.376 0.216 7.201 7.794 65 1.150 0.634 0.345 2.129 66 1.099 0.618 0.306 2.022 67 1.136 0.655 0.341 2.133 68 1.179 0.637 0.358 2.173 69 0.151 0.631 0.000 0.782 70 0.148 0.640 0.000 0.787 71 0.150 0.634 0.000 0.784 72 0.154 0.626 0.000 0.779 73 0.520 0.670 0.101 1.291 -------------------------------------------------- tot 29.37 21.37 462.31 513.05 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): 6137.192 User time (sec): 4924.620 System time (sec): 1212.572 Elapsed time (sec): 6141.779 Maximum memory used (kb): 222888. Average memory used (kb): N/A Minor page faults: 184295 Major page faults: 0 Voluntary context switches: 4040