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 18:57:39 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 0.663 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 9 2.77 8 2.77 12 2.77 2 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 1 2.77 10 2.77 20 2.80 18 2.80 24 2.80 6 0.910 0.162 0.001- 8 2.77 4 2.77 5 2.77 9 2.77 7 2.77 13 2.77 29 2.80 24 2.80 32 2.82 7 0.660 0.413 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- 4 2.77 6 2.77 13 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 13 2.77 1 2.77 9 2.77 21 2.80 17 2.80 30 2.80 12 0.160 0.662 0.001- 14 2.77 4 2.77 3 2.77 9 2.77 16 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 2.80 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 2.79 22 2.80 27 2.80 17 0.744 0.746 0.080- 38 2.76 40 2.76 36 2.77 30 2.77 21 2.77 18 2.77 20 2.77 19 2.77 28 2.78 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 25 2.77 44 2.77 24 2.77 19 2.77 20 2.77 7 2.80 5 2.80 1 2.80 19 0.493 0.746 0.080- 38 2.76 45 2.76 23 2.77 21 2.77 25 2.77 17 2.77 26 2.77 18 2.77 41 2.78 3 2.80 1 2.80 2 2.80 20 0.994 0.496 0.080- 34 2.76 36 2.76 35 2.77 28 2.77 27 2.77 22 2.77 24 2.77 17 2.77 18 2.77 16 2.79 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 17 2.77 30 2.77 31 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 23 2.77 27 2.77 20 2.77 21 2.77 15 2.80 16 2.80 8 2.80 23 0.244 0.996 0.080- 39 2.77 19 2.77 24 2.77 46 2.77 21 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 0.245 0.080- 35 2.75 46 2.77 23 2.77 22 2.77 20 2.77 44 2.77 29 2.77 18 2.77 32 2.78 6 2.80 5 2.80 8 2.80 25 0.493 0.496 0.080- 41 2.76 43 2.77 26 2.77 27 2.77 42 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 0.080- 45 2.76 32 2.76 28 2.77 25 2.77 27 2.77 43 2.77 19 2.77 23 2.78 47 2.78 12 2.80 3 2.80 4 2.81 27 0.244 0.496 0.080- 34 2.75 28 2.77 33 2.77 26 2.77 43 2.77 25 2.77 20 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 32 2.77 26 2.77 27 2.77 20 2.77 17 2.78 30 2.78 47 2.78 12 2.80 9 2.80 10 2.80 29 0.744 0.246 0.080- 42 2.77 44 2.77 18 2.77 48 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 2.77 17 2.77 21 2.77 29 2.77 32 2.77 31 2.77 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 2.77 29 2.78 14 2.80 15 2.80 13 2.80 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 37 2.77 27 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 2.75 22 2.76 20 2.77 46 2.77 36 2.77 44 2.77 34 2.77 39 2.77 33 2.78 58 2.81 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 33 2.77 48 2.77 40 2.77 21 2.77 42 2.77 39 2.78 38 2.78 50 2.79 56 2.80 52 2.81 38 0.577 0.828 0.158- 19 2.76 17 2.76 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 2.80 64 2.80 39 0.327 0.078 0.158- 21 2.76 23 2.77 22 2.77 45 2.77 35 2.77 38 2.77 46 2.78 33 2.78 37 2.78 57 2.80 50 2.80 61 2.81 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 55 2.78 34 2.78 36 2.78 54 2.80 56 2.80 41 0.577 0.578 0.158- 42 2.76 25 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 37 2.77 25 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 41 2.77 33 2.77 27 2.77 26 2.77 45 2.77 42 2.77 34 2.78 53 2.79 62 2.80 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 35 2.77 24 2.77 46 2.77 18 2.77 58 2.79 59 2.80 60 2.82 45 0.327 0.828 0.158- 26 2.76 19 2.76 39 2.77 38 2.77 47 2.77 46 2.77 43 2.77 23 2.77 41 2.78 61 2.79 63 2.80 62 2.81 46 0.077 0.078 0.158- 32 2.75 24 2.77 48 2.77 35 2.77 23 2.77 45 2.77 44 2.77 39 2.78 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 53 2.78 26 2.78 63 2.78 28 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 2.77 42 2.77 46 2.77 37 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 0.408 0.237- 52 2.74 60 2.76 50 2.77 42 2.78 62 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 56 2.77 50 2.77 37 2.81 48 2.81 42 2.81 53 0.161 0.659 0.237- 68 2.65 47 2.78 62 2.79 43 2.79 49 2.79 55 2.79 54 2.80 51 2.80 34 2.80 63 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 2.80 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 2.80 37 2.80 40 2.80 57 0.161 0.160 0.237- 51 2.74 63 2.75 61 2.77 59 2.77 50 2.78 58 2.78 46 2.79 39 2.80 35 2.81 58 0.910 0.411 0.237- 60 2.76 51 2.76 59 2.77 64 2.77 55 2.77 57 2.78 44 2.79 35 2.81 36 2.81 59 0.911 0.161 0.237- 60 2.76 58 2.77 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 2.76 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 2.81 62 0.412 0.660 0.237- 66 2.27 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 2.80 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 0.603 0.339 0.326- 71 1.01 66 2.23 66 0.453 0.561 0.308- 69 1.02 65 2.23 62 2.27 67 0.245 0.504 0.327- 70 1.00 68 1.57 68 0.117 0.656 0.327- 70 0.98 67 1.57 53 2.65 69 0.426 0.597 0.341- 66 1.02 70 0.156 0.566 0.311- 68 0.98 67 1.00 71 0.597 0.343 0.361- 65 1.01 72 0.344 0.448 0.382- 73 0.458 0.480 0.381- 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) 0.660179960 0.662492710 0.001148510 0.410302840 0.912559580 0.001037420 0.410380430 0.662513260 0.001287710 0.160249360 0.912536800 0.001291510 0.910258720 0.412394710 0.001225340 0.910374980 0.162440170 0.001184040 0.660338840 0.412517830 0.001164600 0.160148740 0.162543980 0.000998930 0.910315500 0.912535070 0.001400920 0.910136440 0.662551130 0.001202930 0.660133470 0.912536850 0.001212600 0.160355760 0.662439670 0.001224270 0.660309050 0.162451970 0.001168850 0.410381960 0.412467030 0.001360980 0.410315620 0.162412540 0.001244240 0.160325670 0.412381880 0.001238010 0.743678570 0.745549820 0.080202470 0.743634810 0.495509270 0.080285200 0.493468900 0.745818010 0.080279110 0.993853770 0.495591800 0.080145260 0.493667490 0.995555540 0.080291140 0.243778080 0.245591450 0.080218120 0.243789030 0.995697720 0.080046880 0.994014860 0.245487830 0.080311080 0.493323560 0.495842440 0.080448140 0.243576080 0.745340810 0.080497160 0.243651390 0.495616180 0.080418100 0.994168910 0.745190610 0.080437680 0.743875210 0.245504930 0.080208950 0.743715550 0.995487410 0.080310230 0.493432270 0.245706160 0.080371910 0.994310980 0.994537900 0.080652770 0.327875630 0.328269760 0.158005700 0.077054410 0.578022820 0.157613350 0.076966640 0.328039760 0.157710500 0.827013760 0.577885790 0.157665970 0.577530750 0.078690170 0.157963220 0.577328320 0.828104040 0.157886590 0.327277790 0.078256200 0.157820970 0.827021450 0.828851260 0.157820950 0.577390020 0.577741430 0.158137520 0.578030380 0.328255860 0.158042910 0.327439780 0.578221080 0.158256490 0.826886110 0.328307440 0.158125370 0.327334780 0.828403820 0.157907820 0.076990550 0.078234750 0.157820690 0.078356450 0.826520990 0.159001030 0.827322490 0.078421270 0.157979130 0.413666350 0.408479550 0.236960950 0.411627310 0.160009480 0.236897290 0.160716250 0.407032180 0.235312850 0.661066950 0.160793580 0.237515660 0.161322120 0.659029930 0.236934460 0.909731440 0.911880600 0.237058410 0.908092090 0.661683540 0.235779360 0.660278740 0.911377520 0.236868600 0.161040260 0.159856720 0.236856020 0.910041220 0.410575050 0.236948540 0.910694790 0.160854680 0.236963510 0.661303570 0.410181780 0.238106160 0.411115390 0.910373670 0.236856420 0.411944010 0.660475970 0.237157670 0.161425360 0.911364170 0.236984260 0.660652350 0.660535650 0.236947430 0.602933800 0.339310560 0.326097090 0.453219420 0.560769820 0.307887260 0.244936080 0.503987670 0.327340640 0.117448850 0.655791690 0.326587070 0.426439670 0.596978530 0.340853210 0.155615400 0.565583810 0.310986520 0.596740030 0.343155810 0.360664920 0.343879340 0.448447960 0.381911500 0.457967310 0.479760000 0.381032280 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) 0.66017996 0.66249271 0.00114851 0.41030284 0.91255958 0.00103742 0.41038043 0.66251326 0.00128771 0.16024936 0.91253680 0.00129151 0.91025872 0.41239471 0.00122534 0.91037498 0.16244017 0.00118404 0.66033884 0.41251783 0.00116460 0.16014874 0.16254398 0.00099893 0.91031550 0.91253507 0.00140092 0.91013644 0.66255113 0.00120293 0.66013347 0.91253685 0.00121260 0.16035576 0.66243967 0.00122427 0.66030905 0.16245197 0.00116885 0.41038196 0.41246703 0.00136098 0.41031562 0.16241254 0.00124424 0.16032567 0.41238188 0.00123801 0.74367857 0.74554982 0.08020247 0.74363481 0.49550927 0.08028520 0.49346890 0.74581801 0.08027911 0.99385377 0.49559180 0.08014526 0.49366749 0.99555554 0.08029114 0.24377808 0.24559145 0.08021812 0.24378903 0.99569772 0.08004688 0.99401486 0.24548783 0.08031108 0.49332356 0.49584244 0.08044814 0.24357608 0.74534081 0.08049716 0.24365139 0.49561618 0.08041810 0.99416891 0.74519061 0.08043768 0.74387521 0.24550493 0.08020895 0.74371555 0.99548741 0.08031023 0.49343227 0.24570616 0.08037191 0.99431098 0.99453790 0.08065277 0.32787563 0.32826976 0.15800570 0.07705441 0.57802282 0.15761335 0.07696664 0.32803976 0.15771050 0.82701376 0.57788579 0.15766597 0.57753075 0.07869017 0.15796322 0.57732832 0.82810404 0.15788659 0.32727779 0.07825620 0.15782097 0.82702145 0.82885126 0.15782095 0.57739002 0.57774143 0.15813752 0.57803038 0.32825586 0.15804291 0.32743978 0.57822108 0.15825649 0.82688611 0.32830744 0.15812537 0.32733478 0.82840382 0.15790782 0.07699055 0.07823475 0.15782069 0.07835645 0.82652099 0.15900103 0.82732249 0.07842127 0.15797913 0.41366635 0.40847955 0.23696095 0.41162731 0.16000948 0.23689729 0.16071625 0.40703218 0.23531285 0.66106695 0.16079358 0.23751566 0.16132212 0.65902993 0.23693446 0.90973144 0.91188060 0.23705841 0.90809209 0.66168354 0.23577936 0.66027874 0.91137752 0.23686860 0.16104026 0.15985672 0.23685602 0.91004122 0.41057505 0.23694854 0.91069479 0.16085468 0.23696351 0.66130357 0.41018178 0.23810616 0.41111539 0.91037367 0.23685642 0.41194401 0.66047597 0.23715767 0.16142536 0.91136417 0.23698426 0.66065235 0.66053565 0.23694743 0.60293380 0.33931056 0.32609709 0.45321942 0.56076982 0.30788726 0.24493608 0.50398767 0.32734064 0.11744885 0.65579169 0.32658707 0.42643967 0.59697853 0.34085321 0.15561540 0.56558381 0.31098652 0.59674003 0.34315581 0.36066492 0.34387934 0.44844796 0.38191150 0.45796731 0.47976000 0.38103228 position of ions in cartesian coordinates (Angst): 10.99184287 6.36094773 0.03336699 9.60771347 8.76197383 0.03013955 8.22245470 6.36114504 0.03741108 6.83526958 8.76175511 0.03752148 12.37803526 3.95962273 0.03559908 10.99371400 1.55967517 0.03439922 9.60788137 3.96080487 0.03383444 2.67660712 1.56067191 0.02902133 15.15116733 8.76173850 0.04070011 13.76340890 6.36150865 0.03494802 12.37743436 8.76175559 0.03522896 5.45004856 6.36043847 0.03556800 8.22132377 1.55978847 0.03395791 6.83635315 3.96031712 0.03953975 5.44945335 1.55940988 0.03614817 4.06353236 3.95949954 0.03596718 12.37800635 7.15842358 2.33007525 10.99143417 4.75765019 2.33247875 9.60544378 7.16099861 2.33230182 13.76604394 4.75844260 2.32841316 10.99205277 9.55886255 2.33265132 4.06416655 2.35805520 2.33052992 8.22246376 9.56022769 2.32555498 12.38139134 2.35706028 2.33323063 8.21810560 4.76084913 2.33721255 6.83226206 7.15641676 2.33863670 5.44876127 4.75867669 2.33633982 15.15317612 7.15497461 2.33690866 9.60821317 2.35722447 2.33026351 13.76393261 9.55820839 2.33320593 6.83269316 2.35915659 2.33499789 16.53699521 9.54909164 2.34315755 5.45487056 3.15189398 4.59044678 4.05853443 5.54990702 4.57904807 2.67179300 3.14968563 4.58187051 12.37249818 5.54859133 4.58057681 6.83923988 0.75554652 4.58921264 10.99133308 7.95107091 4.58698635 4.06230496 0.75137974 4.58507993 13.76379770 7.95824537 4.58507935 9.60414480 5.54720525 4.59427647 8.22823389 3.15176052 4.59152782 6.83563071 5.55181063 4.59773284 10.98755809 3.15225577 4.59392348 8.22134183 7.95394926 4.58760313 1.28727677 0.75117378 4.58507179 5.45050693 7.93587120 4.61936352 9.60716497 0.75296466 4.58967486 6.85066246 3.92203118 6.88428728 5.45067468 1.53633681 6.88243780 4.03820689 3.90813421 6.83640600 8.22053333 1.54386538 6.90040294 5.44186077 6.32769972 6.88351768 15.14106389 8.75545458 6.88711873 13.73593396 6.35317846 6.84995924 12.37261827 8.75062424 6.88160429 2.67159462 1.53487008 6.88123881 12.36553667 3.94215120 6.88392674 10.98847062 1.54445203 6.88436165 9.60562746 3.93837521 6.91755839 9.60460465 8.74098574 6.88125043 8.22849634 6.34158393 6.89000247 6.84180736 8.75049606 6.88496449 10.98623135 6.34215695 6.88389449 8.56561675 3.25790262 9.47390719 8.13339668 5.38425172 8.94486770 5.50941143 4.83905585 9.51003532 4.93749125 6.29660764 9.48814229 8.03721344 5.73191096 9.90260808 4.86057715 5.43047342 9.03490868 8.51826299 3.29482293 10.47818605 6.29850379 4.30578932 11.09545046 7.73696225 4.60643300 11.06990699 -------------------------------------------------------------------------------------------------------- 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 4610 (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) : 0.4226980E+04 (-0.2539237E+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] -14312.056421 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 = 1353.66433480 Ewald energy TEWEN = 355092.11110036 -Hartree energ DENC = -405579.98156397 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.12220095 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00256312 eigenvalues EBANDS = 2473.25880683 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4226.97999910 eV energy without entropy = 4226.97743598 energy(sigma->0) = 4226.97914473 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11024 total energy-change (2. order) :-0.4332275E+04 (-0.3928704E+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] -14312.056421 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 = 1353.66433480 Ewald energy TEWEN = 355092.11110036 -Hartree energ DENC = -405579.98156397 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.12220095 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00030801 eigenvalues EBANDS = -1859.01424764 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -105.29531047 eV energy without entropy = -105.29561848 energy(sigma->0) = -105.29541314 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10224 total energy-change (2. order) :-0.3211578E+03 (-0.3006677E+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] -14312.056421 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 = 1353.66433480 Ewald energy TEWEN = 355092.11110036 -Hartree energ DENC = -405579.98156397 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.12220095 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00527142 eigenvalues EBANDS = -2180.17703859 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.45313802 eV energy without entropy = -426.45840944 energy(sigma->0) = -426.45489516 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10976 total energy-change (2. order) :-0.8533812E+01 (-0.8422249E+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] -14312.056421 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 = 1353.66433480 Ewald energy TEWEN = 355092.11110036 -Hartree energ DENC = -405579.98156397 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.12220095 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01086349 eigenvalues EBANDS = -2188.71644285 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.98695020 eV energy without entropy = -434.99781369 energy(sigma->0) = -434.99057136 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11000 total energy-change (2. order) :-0.2890706E+00 (-0.2881963E+00) number of electron 674.0000009 magnetization 69.7872040 augmentation part 188.6995639 magnetization 54.6197215 DIPCOR: dipole corrections for dipol direction 3 min pos 232, dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem Tr[quadrupol] -14312.056421 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) = 0.99426E+01 rms(broyden)= 0.99423E+01 rms(prec ) = 0.10010E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66433480 Ewald energy TEWEN = 355092.11110036 -Hartree energ DENC = -405579.98156397 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.12220095 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01074768 eigenvalues EBANDS = -2189.00539760 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.27602077 eV energy without entropy = -435.28676845 energy(sigma->0) = -435.27960333 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9724 total energy-change (2. order) : 0.5699293E+02 (-0.1144698E+02) number of electron 674.0000010 magnetization 66.4593092 augmentation part 198.5116553 magnetization 48.0594590 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 0.112877 electrons x Angstroem Tr[quadrupol] -14302.551426 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000373 eV added-field ion interaction -0.077594 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67696E+01 rms(broyden)= 0.67695E+01 rms(prec ) = 0.69598E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0633 1.0633 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.57437112 Ewald energy TEWEN = 355092.11110036 -Hartree energ DENC = -404842.36415308 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 378.25080153 PAW double counting = 52074.04308991 -50365.22158501 entropy T*S EENTRO = 0.00108612 eigenvalues EBANDS = -2787.62843016 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.28308590 eV energy without entropy = -378.28417202 energy(sigma->0) = -378.28344794 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9939 total energy-change (2. order) :-0.1206009E+03 (-0.1603941E+02) number of electron 674.0000010 magnetization 63.3701312 augmentation part 194.4721973 magnetization 52.6368107 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.967564 electrons x Angstroem Tr[quadrupol] -14325.574507 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.027388 eV added-field ion interaction -19.542883 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90256E+01 rms(broyden)= 0.90254E+01 rms(prec ) = 0.10108E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8804 1.4100 0.3508 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.08206598 Ewald energy TEWEN = 355092.11110036 -Hartree energ DENC = -405651.09025791 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.21071069 PAW double counting = 57206.54909660 -55543.78697140 entropy T*S EENTRO = 0.00028220 eigenvalues EBANDS = -2019.91064145 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -498.88398160 eV energy without entropy = -498.88426381 energy(sigma->0) = -498.88407567 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9927 total energy-change (2. order) : 0.1019570E+03 (-0.6176794E+01) number of electron 674.0000010 magnetization 61.8880963 augmentation part 201.0888582 magnetization 46.7474031 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.829490 electrons x Angstroem Tr[quadrupol] -14314.916962 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.020129 eV added-field ion interaction 16.754063 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45079E+01 rms(broyden)= 0.45077E+01 rms(prec ) = 0.56006E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8839 1.7877 0.5661 0.2980 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.38627168 Ewald energy TEWEN = 355092.11110036 -Hartree energ DENC = -405076.30843591 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.13330476 PAW double counting = 60387.98733006 -58759.96797384 entropy T*S EENTRO = 0.00146084 eigenvalues EBANDS = -2499.22071743 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.92702616 eV energy without entropy = -396.92848700 energy(sigma->0) = -396.92751311 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10224 total energy-change (2. order) :-0.1191267E+03 (-0.4808649E+01) number of electron 674.0000010 magnetization 59.5115958 augmentation part 197.3558785 magnetization 47.0152040 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -3.214453 electrons x Angstroem Tr[quadrupol] -14307.039921 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.302289 eV added-field ion interaction -45.744116 eV (added to PSCEN) Broyden mixing: rms(total) = 0.88850E+01 rms(broyden)= 0.88848E+01 rms(prec ) = 0.12403E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8427 2.1968 0.7468 0.3048 0.1226 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1307.60593198 Ewald energy TEWEN = 355092.11110036 -Hartree energ DENC = -404953.94728512 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.12777462 PAW double counting = 61153.65570233 -59530.69230910 entropy T*S EENTRO = 0.00199405 eigenvalues EBANDS = -2671.86724723 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -516.05370481 eV energy without entropy = -516.05569885 energy(sigma->0) = -516.05436949 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10544 total energy-change (2. order) : 0.1252527E+03 (-0.4364494E+01) number of electron 674.0000010 magnetization 57.9375803 augmentation part 201.4701782 magnetization 40.7887373 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 0.942876 electrons x Angstroem Tr[quadrupol] -14315.092863 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.026009 eV added-field ion interaction 4.978246 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40323E+01 rms(broyden)= 0.40319E+01 rms(prec ) = 0.44198E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7582 2.2931 0.7527 0.3841 0.2552 0.1058 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.60457544 Ewald energy TEWEN = 355092.11110036 -Hartree energ DENC = -405096.09026997 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.97726231 PAW double counting = 62306.39977831 -60694.04495735 entropy T*S EENTRO = -0.00041482 eigenvalues EBANDS = -2448.70873663 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.80102905 eV energy without entropy = -390.80061422 energy(sigma->0) = -390.80089077 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9787 total energy-change (2. order) : 0.1776042E+02 (-0.8103100E+00) number of electron 674.0000010 magnetization 57.0044409 augmentation part 201.5032990 magnetization 40.2863356 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 0.262158 electrons x Angstroem Tr[quadrupol] -14314.412400 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002011 eV added-field ion interaction 0.601971 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18100E+01 rms(broyden)= 0.18099E+01 rms(prec ) = 0.19092E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7269 1.9758 0.8104 0.8104 0.3632 0.2944 0.1070 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.25229842 Ewald energy TEWEN = 355092.11110036 -Hartree energ DENC = -405101.99829422 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.57066848 PAW double counting = 62649.88863920 -61039.02654345 entropy T*S EENTRO = -0.01294567 eigenvalues EBANDS = -2418.77616744 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.04061101 eV energy without entropy = -373.02766534 energy(sigma->0) = -373.03629579 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10186 total energy-change (2. order) :-0.4716785E+01 (-0.5059459E+00) number of electron 674.0000010 magnetization 56.0544809 augmentation part 200.9928441 magnetization 39.4737207 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 -0.032029 electrons x Angstroem Tr[quadrupol] -14313.471173 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000030 eV added-field ion interaction 0.022018 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12361E+01 rms(broyden)= 0.12360E+01 rms(prec ) = 0.13158E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6974 1.9352 0.8533 0.8533 0.5178 0.3075 0.3075 0.1072 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.67432541 Ewald energy TEWEN = 355092.11110036 -Hartree energ DENC = -405102.28443025 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.18386089 PAW double counting = 61936.56384700 -60316.42270006 entropy T*S EENTRO = -0.00368760 eigenvalues EBANDS = -2428.53034505 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.75739600 eV energy without entropy = -377.75370840 energy(sigma->0) = -377.75616680 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10196 total energy-change (2. order) :-0.2907890E+01 (-0.1494910E+00) number of electron 674.0000010 magnetization 53.8057341 augmentation part 200.8242534 magnetization 37.5107141 DIPCOR: dipole corrections for dipol direction 3 min pos 241, dipolmoment 0.000000 0.000000 -0.038456 electrons x Angstroem Tr[quadrupol] -14313.683231 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000043 eV added-field ion interaction 0.255913 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11788E+01 rms(broyden)= 0.11788E+01 rms(prec ) = 0.12471E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7047 1.9711 0.9631 0.9631 0.7241 0.1072 0.3284 0.3284 0.2522 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.90820758 Ewald energy TEWEN = 355092.11110036 -Hartree energ DENC = -405120.14519369 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.99492621 PAW double counting = 61898.24434960 -60276.95237008 entropy T*S EENTRO = -0.00137989 eigenvalues EBANDS = -2412.77555910 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.66528569 eV energy without entropy = -380.66390580 energy(sigma->0) = -380.66482573 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10209 total energy-change (2. order) :-0.3185878E+01 (-0.8962949E-01) number of electron 674.0000010 magnetization 51.3675115 augmentation part 200.5872883 magnetization 35.3566955 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -0.010323 electrons x Angstroem Tr[quadrupol] -14314.910833 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction -0.054505 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10034E+01 rms(broyden)= 0.10034E+01 rms(prec ) = 0.10431E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7376 2.0942 1.0683 1.0683 0.9165 0.5232 0.1072 0.3437 0.2930 0.2242 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.59782943 Ewald energy TEWEN = 355092.11110036 -Hartree energ DENC = -405165.05437480 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.72237642 PAW double counting = 61966.40771357 -60344.63853983 entropy T*S EENTRO = -0.00720185 eigenvalues EBANDS = -2368.94070076 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.85116414 eV energy without entropy = -383.84396229 energy(sigma->0) = -383.84876352 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10307 total energy-change (2. order) :-0.3239803E+01 (-0.6604127E-01) number of electron 674.0000010 magnetization 48.9400827 augmentation part 200.4181396 magnetization 33.1241661 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 0.035461 electrons x Angstroem Tr[quadrupol] -14315.969596 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000037 eV added-field ion interaction 0.187228 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87208E+00 rms(broyden)= 0.87206E+00 rms(prec ) = 0.93493E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7238 2.1471 1.1161 1.1161 0.9896 0.5687 0.1072 0.3673 0.3064 0.3064 0.2128 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.83952905 Ewald energy TEWEN = 355092.11110036 -Hartree energ DENC = -405204.36039762 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.45251176 PAW double counting = 62026.27253385 -60404.65239546 entropy T*S EENTRO = -0.00496320 eigenvalues EBANDS = -2330.69951900 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.09096696 eV energy without entropy = -387.08600375 energy(sigma->0) = -387.08931255 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10636 total energy-change (2. order) :-0.3064396E+01 (-0.6443841E-01) number of electron 674.0000010 magnetization 44.6422713 augmentation part 200.3040327 magnetization 29.2357077 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.041138 electrons x Angstroem Tr[quadrupol] -14316.707164 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000050 eV added-field ion interaction 0.339944 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67608E+00 rms(broyden)= 0.67607E+00 rms(prec ) = 0.71405E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7760 1.9433 1.9433 1.0993 0.8231 0.8231 0.6645 0.1072 0.3378 0.3015 0.2799 0.2129 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.99223261 Ewald energy TEWEN = 355092.11110036 -Hartree energ DENC = -405230.25008630 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.45199889 PAW double counting = 62013.64822246 -60392.04406633 entropy T*S EENTRO = -0.00791528 eigenvalues EBANDS = -2306.00748257 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.15536286 eV energy without entropy = -390.14744758 energy(sigma->0) = -390.15272443 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12079 total energy-change (2. order) :-0.5823862E+01 (-0.2063320E+00) number of electron 674.0000010 magnetization 40.2106217 augmentation part 200.1594995 magnetization 26.1090440 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 -0.033013 electrons x Angstroem Tr[quadrupol] -14317.486203 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000032 eV added-field ion interaction 0.022694 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71669E+00 rms(broyden)= 0.71667E+00 rms(prec ) = 0.76495E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8262 2.4532 2.4532 0.9986 0.8737 0.8737 0.6907 0.1072 0.3537 0.3196 0.3196 0.2582 0.2124 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.67499975 Ewald energy TEWEN = 355092.11110036 -Hartree energ DENC = -405255.19424244 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.10113080 PAW double counting = 61848.33245812 -60225.53385022 entropy T*S EENTRO = -0.01090233 eigenvalues EBANDS = -2284.41055178 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -395.97922444 eV energy without entropy = -395.96832211 energy(sigma->0) = -395.97559033 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12035 total energy-change (2. order) :-0.4540931E+01 (-0.1996061E+00) number of electron 674.0000010 magnetization 37.4078963 augmentation part 200.1113244 magnetization 24.8677135 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.107949 electrons x Angstroem Tr[quadrupol] -14317.691611 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000341 eV added-field ion interaction -3.146607 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67985E+00 rms(broyden)= 0.67983E+00 rms(prec ) = 0.76725E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8189 2.5996 2.5996 0.9001 0.9001 0.8387 0.8387 0.1072 0.3944 0.3944 0.3018 0.3018 0.2578 0.2115 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.50538960 Ewald energy TEWEN = 355092.11110036 -Hartree energ DENC = -405264.43396201 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.51669913 PAW double counting = 61656.68549270 -60032.29751342 entropy T*S EENTRO = -0.01646519 eigenvalues EBANDS = -2275.54153031 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.52015584 eV energy without entropy = -400.50369065 energy(sigma->0) = -400.51466744 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11335 total energy-change (2. order) :-0.2845809E+01 (-0.8591826E-01) number of electron 674.0000010 magnetization 34.5314707 augmentation part 200.1113519 magnetization 23.2675766 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.110814 electrons x Angstroem Tr[quadrupol] -14317.685651 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000359 eV added-field ion interaction -4.883235 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64564E+00 rms(broyden)= 0.64563E+00 rms(prec ) = 0.70386E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8105 2.8214 2.6060 0.9726 0.9726 0.7732 0.7732 0.4779 0.4779 0.1072 0.3082 0.3082 0.2948 0.2117 0.2417 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.76874380 Ewald energy TEWEN = 355092.11110036 -Hartree energ DENC = -405259.42642263 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.54322903 PAW double counting = 61585.64719161 -59960.67214757 entropy T*S EENTRO = -0.02117979 eigenvalues EBANDS = -2280.26711340 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.36596528 eV energy without entropy = -403.34478549 energy(sigma->0) = -403.35890535 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11529 total energy-change (2. order) :-0.2378329E+01 (-0.7186871E-01) number of electron 674.0000010 magnetization 29.8415137 augmentation part 200.0789284 magnetization 19.7039477 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.097615 electrons x Angstroem Tr[quadrupol] -14317.754230 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000279 eV added-field ion interaction -4.301601 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57688E+00 rms(broyden)= 0.57688E+00 rms(prec ) = 0.61890E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8829 3.8980 2.2972 1.1886 1.1886 0.7545 0.7545 0.7035 0.7035 0.1072 0.3499 0.3141 0.3141 0.2575 0.2127 0.1992 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.35045759 Ewald energy TEWEN = 355092.11110036 -Hartree energ DENC = -405253.40055878 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.76530989 PAW double counting = 61557.50809557 -59932.47999680 entropy T*S EENTRO = -0.01278367 eigenvalues EBANDS = -2287.53655197 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.74429449 eV energy without entropy = -405.73151082 energy(sigma->0) = -405.74003326 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12405 total energy-change (2. order) :-0.3169919E+01 (-0.1275134E+00) number of electron 674.0000010 magnetization 23.5891432 augmentation part 200.0443287 magnetization 14.9557065 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.095739 electrons x Angstroem Tr[quadrupol] -14317.794738 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000268 eV added-field ion interaction -4.504589 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49813E+00 rms(broyden)= 0.49812E+00 rms(prec ) = 0.55595E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0658 6.7668 2.1216 1.4218 1.4218 0.8431 0.8431 0.8385 0.5346 0.5346 0.1072 0.3318 0.3318 0.2924 0.2591 0.2114 0.1940 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.14748049 Ewald energy TEWEN = 355092.11110036 -Hartree energ DENC = -405242.21076740 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.09935280 PAW double counting = 61574.04785033 -59949.82455199 entropy T*S EENTRO = -0.01535350 eigenvalues EBANDS = -2298.21995786 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.91421346 eV energy without entropy = -408.89885996 energy(sigma->0) = -408.90909563 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12963 total energy-change (2. order) :-0.3156118E+01 (-0.1692627E+00) number of electron 674.0000010 magnetization 21.1675837 augmentation part 200.0483311 magnetization 15.4911110 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.060036 electrons x Angstroem Tr[quadrupol] -14317.733864 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000105 eV added-field ion interaction -2.466507 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58264E+00 rms(broyden)= 0.58262E+00 rms(prec ) = 0.62774E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0703 7.4973 2.1328 1.4968 1.4968 0.8693 0.8693 0.8070 0.5556 0.5556 0.1072 0.3365 0.3365 0.2852 0.2632 0.2105 0.2014 0.1736 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.18572530 Ewald energy TEWEN = 355092.11110036 -Hartree energ DENC = -405217.71099747 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.32096540 PAW double counting = 61578.34571050 -59955.07545407 entropy T*S EENTRO = -0.02965624 eigenvalues EBANDS = -2324.16835855 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.07033145 eV energy without entropy = -412.04067521 energy(sigma->0) = -412.06044604 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10794 total energy-change (2. order) :-0.1326847E+01 (-0.2045829E-01) number of electron 674.0000010 magnetization 21.2779019 augmentation part 200.0495468 magnetization 16.8049088 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.040608 electrons x Angstroem Tr[quadrupol] -14317.471056 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000048 eV added-field ion interaction -1.547176 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57247E+00 rms(broyden)= 0.57246E+00 rms(prec ) = 0.61157E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0149 7.3830 2.1199 1.4790 1.4790 0.8600 0.8600 0.8126 0.5613 0.5613 0.1072 0.3376 0.3376 0.2840 0.2671 0.2122 0.2282 0.1895 0.1892 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.10511333 Ewald energy TEWEN = 355092.11110036 -Hartree energ DENC = -405200.95645229 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.97380422 PAW double counting = 61556.50059302 -59933.39718011 entropy T*S EENTRO = -0.02398282 eigenvalues EBANDS = -2341.66080758 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.39717855 eV energy without entropy = -413.37319573 energy(sigma->0) = -413.38918428 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10766 total energy-change (2. order) :-0.1820127E+00 (-0.2026352E-02) number of electron 674.0000010 magnetization 21.9901028 augmentation part 200.0535870 magnetization 17.4614252 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.041239 electrons x Angstroem Tr[quadrupol] -14317.476679 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000050 eV added-field ion interaction -1.571200 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57095E+00 rms(broyden)= 0.57095E+00 rms(prec ) = 0.60990E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9779 7.3511 2.1259 1.4744 1.4744 0.8579 0.8579 0.8128 0.4083 0.5625 0.5625 0.1072 0.3386 0.3386 0.2811 0.2698 0.2127 0.2245 0.1876 0.1333 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.08108749 Ewald energy TEWEN = 355092.11110036 -Hartree energ DENC = -405201.75478248 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.79477879 PAW double counting = 61557.67722283 -59934.57399670 entropy T*S EENTRO = -0.02457802 eigenvalues EBANDS = -2340.84065685 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.57919127 eV energy without entropy = -413.55461325 energy(sigma->0) = -413.57099860 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10241 total energy-change (2. order) : 0.1439419E+00 (-0.1278768E-02) number of electron 674.0000010 magnetization 21.8218087 augmentation part 200.0478972 magnetization 16.9137013 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.038545 electrons x Angstroem Tr[quadrupol] -14317.559583 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000043 eV added-field ion interaction -1.468573 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55449E+00 rms(broyden)= 0.55449E+00 rms(prec ) = 0.58540E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9421 7.3854 2.1234 1.4728 1.4728 0.8570 0.8570 0.8162 0.5639 0.5639 0.2952 0.2952 0.1072 0.3389 0.3389 0.2775 0.2749 0.2310 0.2124 0.1854 0.1732 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.18372103 Ewald energy TEWEN = 355092.11110036 -Hartree energ DENC = -405205.96451963 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.94645768 PAW double counting = 61555.76098253 -59932.54680468 entropy T*S EENTRO = -0.02799617 eigenvalues EBANDS = -2336.84882378 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.43524935 eV energy without entropy = -413.40725318 energy(sigma->0) = -413.42591730 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10314 total energy-change (2. order) :-0.3399138E-01 (-0.1907134E-03) number of electron 674.0000010 magnetization 23.0594912 augmentation part 200.0475532 magnetization 18.2417693 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.038737 electrons x Angstroem Tr[quadrupol] -14317.557841 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000044 eV added-field ion interaction -1.475858 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55597E+00 rms(broyden)= 0.55597E+00 rms(prec ) = 0.58660E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9729 7.1009 2.1175 1.5666 1.4845 1.4845 0.8616 0.8616 0.7994 0.5682 0.5682 0.4148 0.4148 0.1072 0.3389 0.3389 0.2808 0.2808 0.2483 0.2119 0.1904 0.1904 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.17643574 Ewald energy TEWEN = 355092.11110036 -Hartree energ DENC = -405205.50884755 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.91088075 PAW double counting = 61556.17219788 -59932.96369532 entropy T*S EENTRO = -0.02742883 eigenvalues EBANDS = -2337.29051707 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.46924073 eV energy without entropy = -413.44181189 energy(sigma->0) = -413.46009778 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11916 total energy-change (2. order) : 0.5919907E-01 (-0.1311368E-02) number of electron 674.0000010 magnetization 27.2082905 augmentation part 200.0378006 magnetization 21.7308804 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.040198 electrons x Angstroem Tr[quadrupol] -14317.599194 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000047 eV added-field ion interaction -1.531528 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54832E+00 rms(broyden)= 0.54832E+00 rms(prec ) = 0.58239E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0993 7.2993 4.0783 2.0057 1.5315 1.5315 0.8658 0.8658 0.8123 0.7288 0.7288 0.6143 0.6143 0.1072 0.3490 0.3490 0.2994 0.2994 0.2580 0.2580 0.2117 0.1882 0.1882 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.12076220 Ewald energy TEWEN = 355092.11110036 -Hartree energ DENC = -405208.75215024 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.00355096 PAW double counting = 61560.40714928 -59937.20293853 entropy T*S EENTRO = -0.03038931 eigenvalues EBANDS = -2334.01775968 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.41004166 eV energy without entropy = -413.37965235 energy(sigma->0) = -413.39991189 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16254 total energy-change (2. order) : 0.3638255E+00 (-0.1602702E-01) number of electron 674.0000010 magnetization 31.1126113 augmentation part 200.0903179 magnetization 23.1355764 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.031009 electrons x Angstroem Tr[quadrupol] -14317.508873 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000028 eV added-field ion interaction -1.181449 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50672E+00 rms(broyden)= 0.50670E+00 rms(prec ) = 0.52621E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1739 7.4621 6.1760 1.8454 1.6203 1.6203 0.9258 0.9258 0.7770 0.7770 0.8025 0.6237 0.6237 0.1072 0.3615 0.3615 0.3125 0.3125 0.2836 0.2572 0.2358 0.2116 0.1888 0.1888 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.47086033 Ewald energy TEWEN = 355092.11110036 -Hartree energ DENC = -405205.22349325 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.64134629 PAW double counting = 61583.54386014 -59960.59868027 entropy T*S EENTRO = -0.01485810 eigenvalues EBANDS = -2337.92698494 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.04621613 eV energy without entropy = -413.03135803 energy(sigma->0) = -413.04126343 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15950 total energy-change (2. order) : 0.4769552E+00 (-0.1335525E-01) number of electron 674.0000010 magnetization 34.2857192 augmentation part 200.1210944 magnetization 24.8576458 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.021868 electrons x Angstroem Tr[quadrupol] -14317.292724 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000014 eV added-field ion interaction -0.833168 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58493E+00 rms(broyden)= 0.58492E+00 rms(prec ) = 0.59260E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2046 8.0062 7.1376 1.8162 1.8162 1.5250 0.9856 0.9856 0.7943 0.7943 0.7937 0.6006 0.6006 0.1072 0.3793 0.3793 0.3187 0.3187 0.2841 0.2605 0.2445 0.2116 0.1901 0.1901 0.1703 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.81915602 Ewald energy TEWEN = 355092.11110036 -Hartree energ DENC = -405196.11689410 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.41133314 PAW double counting = 61610.78024999 -59988.15360507 entropy T*S EENTRO = -0.00985464 eigenvalues EBANDS = -2347.36137992 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.56926090 eV energy without entropy = -412.55940625 energy(sigma->0) = -412.56597602 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14106 total energy-change (2. order) : 0.4959428E+00 (-0.3792918E-02) number of electron 674.0000010 magnetization 24.7868339 augmentation part 200.1233907 magnetization 14.7667092 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.024835 electrons x Angstroem Tr[quadrupol] -14317.191131 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000018 eV added-field ion interaction -0.946194 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72349E+00 rms(broyden)= 0.72349E+00 rms(prec ) = 0.72937E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0998 8.6947 4.2422 1.9512 1.5803 1.5803 0.8230 0.9285 0.9285 0.7429 0.7429 0.7296 0.6755 0.6755 0.5018 0.1072 0.3566 0.3296 0.3116 0.2963 0.2604 0.2529 0.2116 0.1962 0.1881 0.1881 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.70612579 Ewald energy TEWEN = 355092.11110036 -Hartree energ DENC = -405193.80558677 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.11999350 PAW double counting = 61637.50399597 -60015.12649219 entropy T*S EENTRO = -0.00036028 eigenvalues EBANDS = -2349.53272778 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.07331809 eV energy without entropy = -412.07295781 energy(sigma->0) = -412.07319800 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16930 total energy-change (2. order) :-0.1792439E+01 (-0.2959445E-01) number of electron 674.0000010 magnetization 17.7889979 augmentation part 200.1049264 magnetization 10.4263518 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.001285 electrons x Angstroem Tr[quadrupol] -14317.114895 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.045135 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47785E+00 rms(broyden)= 0.47783E+00 rms(prec ) = 0.48402E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1833 11.2765 2.5377 2.5377 2.0119 1.6512 1.6512 0.9247 0.9247 0.8652 0.8652 0.6300 0.6300 0.5977 0.5977 0.1072 0.3944 0.3394 0.3394 0.2976 0.2976 0.2577 0.2517 0.2116 0.1885 0.1885 0.1902 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.60720292 Ewald energy TEWEN = 355092.11110036 -Hartree energ DENC = -405184.42471814 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.77787271 PAW double counting = 61564.14038528 -59941.20208466 entropy T*S EENTRO = -0.01916098 eigenvalues EBANDS = -2359.80698769 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.86575688 eV energy without entropy = -413.84659590 energy(sigma->0) = -413.85936989 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16727 total energy-change (2. order) :-0.4578478E+00 (-0.2232062E-01) number of electron 674.0000010 magnetization 10.3403964 augmentation part 200.0452543 magnetization 6.5683701 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.030350 electrons x Angstroem Tr[quadrupol] -14316.456615 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000027 eV added-field ion interaction 1.065789 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56780E+00 rms(broyden)= 0.56777E+00 rms(prec ) = 0.57074E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3132 14.9294 2.7455 2.7455 1.9798 1.7282 1.7282 1.0554 1.0554 0.8203 0.8203 0.5588 0.5588 0.6097 0.6097 0.5245 0.1072 0.3513 0.3513 0.3032 0.3032 0.2834 0.2591 0.2491 0.2116 0.1886 0.1886 0.1896 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.71809931 Ewald energy TEWEN = 355092.11110036 -Hartree energ DENC = -405155.50172250 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.91192453 PAW double counting = 61538.69076231 -59915.96660449 entropy T*S EENTRO = -0.02098277 eigenvalues EBANDS = -2389.21681473 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.32360466 eV energy without entropy = -414.30262189 energy(sigma->0) = -414.31661040 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16527 total energy-change (2. order) :-0.1026785E+01 (-0.2245154E-01) number of electron 674.0000010 magnetization 6.4758559 augmentation part 200.0891399 magnetization 4.9895045 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.077655 electrons x Angstroem Tr[quadrupol] -14315.579108 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000176 eV added-field ion interaction 2.263559 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41834E+00 rms(broyden)= 0.41832E+00 rms(prec ) = 0.42534E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3179 16.1405 2.7623 2.7623 1.9869 1.7171 1.7171 1.0705 1.0705 0.8145 0.8145 0.6111 0.6111 0.5475 0.5475 0.5243 0.1072 0.3532 0.3532 0.3021 0.3021 0.2681 0.2681 0.2116 0.2352 0.2352 0.1884 0.1884 0.1895 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.91572009 Ewald energy TEWEN = 355092.11110036 -Hartree energ DENC = -405117.70825188 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.53843420 PAW double counting = 61524.98890591 -59902.92500166 entropy T*S EENTRO = 0.01758484 eigenvalues EBANDS = -2427.23951445 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.35038928 eV energy without entropy = -415.36797413 energy(sigma->0) = -415.35625090 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14529 total energy-change (2. order) :-0.5125912E+00 (-0.4832390E-02) number of electron 674.0000010 magnetization 6.1432660 augmentation part 200.1266352 magnetization 5.0986360 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.093741 electrons x Angstroem Tr[quadrupol] -14315.156182 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000257 eV added-field ion interaction 2.452755 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24471E+00 rms(broyden)= 0.24471E+00 rms(prec ) = 0.25550E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2816 16.1593 2.7802 2.7802 1.9778 1.7106 1.7106 1.0689 1.0689 0.8116 0.8116 0.6077 0.6077 0.5464 0.5464 0.5169 0.1072 0.3512 0.3512 0.2460 0.2460 0.3000 0.3000 0.2740 0.2603 0.2470 0.2116 0.1885 0.1885 0.1896 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.10483570 Ewald energy TEWEN = 355092.11110036 -Hartree energ DENC = -405099.90843179 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.88845247 PAW double counting = 61514.44457360 -59892.59076610 entropy T*S EENTRO = 0.01186307 eigenvalues EBANDS = -2444.87524110 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.86298048 eV energy without entropy = -415.87484355 energy(sigma->0) = -415.86693484 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10517 total energy-change (2. order) : 0.2728491E-01 (-0.2527310E-03) number of electron 674.0000010 magnetization 6.0529722 augmentation part 200.1290251 magnetization 5.0731365 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.092831 electrons x Angstroem Tr[quadrupol] -14315.040091 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000252 eV added-field ion interaction 2.151970 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22187E+00 rms(broyden)= 0.22187E+00 rms(prec ) = 0.23287E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2888 16.3997 2.8886 2.8886 1.8896 1.7294 1.7294 1.0732 1.0732 0.7859 0.7859 0.6383 0.6383 0.6072 0.6072 0.6014 0.6014 0.5326 0.1072 0.3509 0.3509 0.3047 0.3047 0.2868 0.2584 0.2496 0.2116 0.1882 0.1882 0.1895 0.2038 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.80405603 Ewald energy TEWEN = 355092.11110036 -Hartree energ DENC = -405096.76862179 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.90647704 PAW double counting = 61518.75612451 -59896.92221521 entropy T*S EENTRO = 0.01020307 eigenvalues EBANDS = -2447.68345289 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.83569557 eV energy without entropy = -415.84589865 energy(sigma->0) = -415.83909660 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11542 total energy-change (2. order) :-0.9448935E-01 (-0.6943597E-03) number of electron 674.0000010 magnetization 3.3391515 augmentation part 200.1309976 magnetization 2.4127746 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.092382 electrons x Angstroem Tr[quadrupol] -14314.775099 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000250 eV added-field ion interaction 1.865933 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20848E+00 rms(broyden)= 0.20848E+00 rms(prec ) = 0.22209E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3983 19.5516 2.7940 2.7940 2.1221 2.1221 1.4240 1.4240 1.4280 0.8655 0.8655 0.7612 0.7612 0.5628 0.5628 0.6310 0.5872 0.5872 0.1072 0.3610 0.3610 0.3338 0.3031 0.3031 0.2722 0.2569 0.2507 0.2116 0.1886 0.1886 0.1894 0.1747 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.51802139 Ewald energy TEWEN = 355092.11110036 -Hartree energ DENC = -405089.03007183 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.78930668 PAW double counting = 61538.30254011 -59916.57092409 entropy T*S EENTRO = 0.00955369 eigenvalues EBANDS = -2455.01034454 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.93018492 eV energy without entropy = -415.93973861 energy(sigma->0) = -415.93336948 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14933 total energy-change (2. order) :-0.3043513E+00 (-0.3948517E-02) number of electron 674.0000010 magnetization 1.5710144 augmentation part 200.1898081 magnetization 1.2139348 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 0.122434 electrons x Angstroem Tr[quadrupol] -14313.588366 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000439 eV added-field ion interaction 0.646432 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13393E+00 rms(broyden)= 0.13392E+00 rms(prec ) = 0.14658E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4354 21.3684 2.6820 2.6820 2.3289 2.3289 1.4368 1.4368 1.4314 0.9068 0.9068 0.7370 0.7370 0.5688 0.5688 0.6486 0.6119 0.6119 0.4873 0.1072 0.3455 0.3455 0.3321 0.3015 0.3015 0.2610 0.2578 0.2491 0.2116 0.1885 0.1885 0.1896 0.1721 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.29833123 Ewald energy TEWEN = 355092.11110036 -Hartree energ DENC = -405048.39509712 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.22245020 PAW double counting = 61583.23363260 -59962.10482462 entropy T*S EENTRO = 0.00162199 eigenvalues EBANDS = -2493.55238417 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.23453623 eV energy without entropy = -416.23615822 energy(sigma->0) = -416.23507689 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13544 total energy-change (2. order) :-0.1235005E+00 (-0.1745666E-02) number of electron 674.0000010 magnetization 1.0780306 augmentation part 200.2205059 magnetization 1.1038232 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 0.135669 electrons x Angstroem Tr[quadrupol] -14312.977212 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000538 eV added-field ion interaction 0.311526 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12065E+00 rms(broyden)= 0.12065E+00 rms(prec ) = 0.13143E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4303 21.8969 2.6564 2.6564 2.4197 2.4197 1.5459 1.3854 1.3854 0.9626 0.9626 0.7713 0.7713 0.6592 0.6289 0.6289 0.5535 0.5535 0.5099 0.4222 0.1072 0.3488 0.3488 0.3032 0.3032 0.2854 0.2614 0.2505 0.2505 0.2116 0.1886 0.1886 0.1895 0.1719 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.96332527 Ewald energy TEWEN = 355092.11110036 -Hartree energ DENC = -405026.79923804 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.95297471 PAW double counting = 61593.05797615 -59972.15257680 entropy T*S EENTRO = -0.00006695 eigenvalues EBANDS = -2514.44216474 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.35803673 eV energy without entropy = -416.35796978 energy(sigma->0) = -416.35801442 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11830 total energy-change (2. order) :-0.1457268E+00 (-0.6839998E-03) number of electron 674.0000010 magnetization 0.9017654 augmentation part 200.2214028 magnetization 1.0230079 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.161448 electrons x Angstroem Tr[quadrupol] -14312.910044 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000763 eV added-field ion interaction 6.151148 eV (added to PSCEN) Broyden mixing: rms(total) = 0.97728E-01 rms(broyden)= 0.97727E-01 rms(prec ) = 0.10203E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4228 22.2219 2.6485 2.6485 2.5336 2.5336 1.6082 1.3795 1.3795 0.9801 0.9801 0.8036 0.8036 0.7162 0.6320 0.6320 0.5442 0.5442 0.5476 0.5476 0.1072 0.3531 0.3531 0.3104 0.3104 0.2942 0.2692 0.2583 0.2521 0.2333 0.2116 0.1885 0.1885 0.1896 0.1715 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.80272298 Ewald energy TEWEN = 355092.11110036 -Hartree energ DENC = -405015.05290556 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.76074962 PAW double counting = 61598.30130482 -59977.34384075 entropy T*S EENTRO = 0.00001950 eigenvalues EBANDS = -2532.03354784 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.50376356 eV energy without entropy = -416.50378306 energy(sigma->0) = -416.50377006 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11744 total energy-change (2. order) :-0.1399096E+00 (-0.7218478E-03) number of electron 674.0000010 magnetization 0.4946178 augmentation part 200.2191641 magnetization 0.6384471 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.177695 electrons x Angstroem Tr[quadrupol] -14312.800849 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000924 eV added-field ion interaction 9.951232 eV (added to PSCEN) Broyden mixing: rms(total) = 0.82184E-01 rms(broyden)= 0.82183E-01 rms(prec ) = 0.86224E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4277 22.7194 2.7519 2.7519 2.6351 2.6351 1.5539 1.3705 1.3705 1.1375 0.8914 0.8914 0.8431 0.8431 0.6800 0.6800 0.5525 0.5525 0.5721 0.5721 0.1072 0.3670 0.3670 0.3351 0.3034 0.3034 0.2954 0.2586 0.2559 0.2483 0.2116 0.1885 0.1885 0.1896 0.1748 0.1704 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.60264632 Ewald energy TEWEN = 355092.11110036 -Hartree energ DENC = -405006.36262651 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.60257102 PAW double counting = 61602.10181617 -59981.05372447 entropy T*S EENTRO = 0.00003566 eigenvalues EBANDS = -2544.59612501 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.64367316 eV energy without entropy = -416.64370882 energy(sigma->0) = -416.64368504 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12810 total energy-change (2. order) :-0.1213214E+00 (-0.1691378E-02) number of electron 674.0000010 magnetization 0.2184675 augmentation part 200.2209398 magnetization 0.4265846 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.174935 electrons x Angstroem Tr[quadrupol] -14312.312673 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000895 eV added-field ion interaction 10.840531 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68630E-01 rms(broyden)= 0.68629E-01 rms(prec ) = 0.70752E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4184 23.1555 2.6221 2.6221 2.6959 2.6959 1.6657 1.4047 1.2870 1.2870 0.9362 0.9362 0.8202 0.8202 0.7107 0.7107 0.5533 0.5533 0.5681 0.5448 0.5448 0.1072 0.3656 0.3425 0.3425 0.3021 0.3021 0.2846 0.2603 0.2541 0.2490 0.2116 0.1885 0.1885 0.1895 0.1721 0.1669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.49197355 Ewald energy TEWEN = 355092.11110036 -Hartree energ DENC = -404990.66770329 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.44870891 PAW double counting = 61606.66354426 -59985.45356723 entropy T*S EENTRO = -0.00020612 eigenvalues EBANDS = -2561.30947825 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.76499451 eV energy without entropy = -416.76478839 energy(sigma->0) = -416.76492581 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11535 total energy-change (2. order) :-0.8028528E-01 (-0.6079148E-03) number of electron 674.0000010 magnetization -0.1260952 augmentation part 200.2194991 magnetization 0.1105153 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.169086 electrons x Angstroem Tr[quadrupol] -14312.128501 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000836 eV added-field ion interaction 10.478079 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57237E-01 rms(broyden)= 0.57237E-01 rms(prec ) = 0.58472E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4297 23.5780 2.6183 2.6183 2.6264 2.6264 2.6124 1.3951 1.2512 1.2512 1.0087 1.0087 0.8080 0.8080 0.7716 0.7716 0.5522 0.5522 0.6431 0.5763 0.5763 0.1072 0.3852 0.3477 0.3477 0.3077 0.3009 0.3009 0.2713 0.2595 0.2523 0.2469 0.2116 0.1885 0.1885 0.1895 0.1720 0.1658 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.12958008 Ewald energy TEWEN = 355092.11110036 -Hartree energ DENC = -404985.67940460 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.37916195 PAW double counting = 61596.21174679 -59974.82034689 entropy T*S EENTRO = 0.00009794 eigenvalues EBANDS = -2566.12784872 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.84527979 eV energy without entropy = -416.84537773 energy(sigma->0) = -416.84531244 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12358 total energy-change (2. order) :-0.1010790E+00 (-0.1150554E-02) number of electron 674.0000010 magnetization -0.1712365 augmentation part 200.2102528 magnetization 0.0845652 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.158993 electrons x Angstroem Tr[quadrupol] -14311.886215 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000740 eV added-field ion interaction 9.852630 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67136E-01 rms(broyden)= 0.67135E-01 rms(prec ) = 0.73389E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4423 23.6705 3.6185 2.6256 2.6256 2.6379 2.6379 1.4448 1.3253 1.3253 1.0402 1.0402 0.8217 0.8217 0.7645 0.7645 0.5522 0.5522 0.6068 0.6068 0.5632 0.5632 0.1072 0.3711 0.3467 0.3467 0.3039 0.3039 0.2897 0.2648 0.2569 0.2504 0.2426 0.2116 0.1885 0.1885 0.1895 0.1720 0.1657 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.50422798 Ewald energy TEWEN = 355092.11110036 -Hartree energ DENC = -404979.66180213 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.31327099 PAW double counting = 61578.42575117 -59956.72848254 entropy T*S EENTRO = 0.00091733 eigenvalues EBANDS = -2571.86197525 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.94635878 eV energy without entropy = -416.94727610 energy(sigma->0) = -416.94666455 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12678 total energy-change (2. order) :-0.2739322E-01 (-0.1444587E-02) number of electron 674.0000010 magnetization -0.1093305 augmentation part 200.2045617 magnetization 0.1122112 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.141939 electrons x Angstroem Tr[quadrupol] -14311.505529 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000589 eV added-field ion interaction 8.372291 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66410E-01 rms(broyden)= 0.66410E-01 rms(prec ) = 0.72170E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4517 23.6856 4.8229 2.6268 2.6268 2.4388 2.4388 1.6374 1.3437 1.3437 1.0753 1.0753 0.8290 0.8290 0.8177 0.8177 0.6935 0.6935 0.5528 0.5528 0.5614 0.5614 0.4182 0.1072 0.3503 0.3503 0.3380 0.3042 0.3042 0.2918 0.2627 0.2573 0.2493 0.2421 0.2116 0.1885 0.1885 0.1895 0.1720 0.1656 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.02403939 Ewald energy TEWEN = 355092.11110036 -Hartree energ DENC = -404970.58731226 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.29358620 PAW double counting = 61581.14623429 -59959.33685100 entropy T*S EENTRO = 0.00070851 eigenvalues EBANDS = -2579.57589080 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.97375200 eV energy without entropy = -416.97446051 energy(sigma->0) = -416.97398817 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12090 total energy-change (2. order) :-0.7006083E-01 (-0.1009269E-02) number of electron 674.0000010 magnetization -0.0631671 augmentation part 200.2073174 magnetization 0.0991722 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.126022 electrons x Angstroem Tr[quadrupol] -14311.109886 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000465 eV added-field ion interaction 6.681419 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45347E-01 rms(broyden)= 0.45347E-01 rms(prec ) = 0.47081E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4570 23.7356 5.4762 2.6235 2.6235 2.5055 2.5055 1.9792 1.2080 1.2080 1.1317 1.1317 0.9075 0.8144 0.8144 0.8663 0.8663 0.5524 0.5524 0.6484 0.5672 0.5672 0.4702 0.1072 0.3642 0.3642 0.3348 0.3348 0.3023 0.3023 0.2868 0.2628 0.2567 0.2497 0.2413 0.2116 0.1885 0.1885 0.1895 0.1720 0.1656 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.33329185 Ewald energy TEWEN = 355092.11110036 -Hartree energ DENC = -404960.35529163 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.18690346 PAW double counting = 61592.09137933 -59970.38650575 entropy T*S EENTRO = 0.00031262 eigenvalues EBANDS = -2587.97563638 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.04381283 eV energy without entropy = -417.04412545 energy(sigma->0) = -417.04391703 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11711 total energy-change (2. order) :-0.9836961E-01 (-0.5498075E-03) number of electron 674.0000010 magnetization -0.0882050 augmentation part 200.2131141 magnetization 0.0192767 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.116749 electrons x Angstroem Tr[quadrupol] -14310.886660 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000399 eV added-field ion interaction 5.841463 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26907E-01 rms(broyden)= 0.26906E-01 rms(prec ) = 0.27938E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4654 23.7801 6.2718 2.6219 2.6219 2.6013 2.6013 2.0788 1.2258 1.2258 1.1202 1.1202 0.9040 0.9040 0.8126 0.8126 0.9087 0.5519 0.5519 0.5947 0.5947 0.5988 0.5359 0.5359 0.1072 0.3774 0.3481 0.3481 0.3046 0.3046 0.2982 0.2913 0.2621 0.2569 0.2491 0.2413 0.2116 0.1885 0.1885 0.1895 0.1720 0.1656 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.49340172 Ewald energy TEWEN = 355092.11110036 -Hartree energ DENC = -404953.70027062 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.05630627 PAW double counting = 61594.22648064 -59972.63802815 entropy T*S EENTRO = 0.00006591 eigenvalues EBANDS = -2593.64187188 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.14218244 eV energy without entropy = -417.14224834 energy(sigma->0) = -417.14220441 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10935 total energy-change (2. order) :-0.3930307E-01 (-0.1637424E-03) number of electron 674.0000010 magnetization -0.0802187 augmentation part 200.2145762 magnetization 0.0088589 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.109133 electrons x Angstroem Tr[quadrupol] -14310.771771 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000348 eV added-field ion interaction 5.134812 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19592E-01 rms(broyden)= 0.19592E-01 rms(prec ) = 0.20297E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4839 23.7777 7.5421 2.6216 2.6216 2.6116 2.6116 2.1074 1.2353 1.2353 1.2069 1.2069 0.9961 0.9961 0.8133 0.8133 0.8076 0.7431 0.7431 0.5521 0.5521 0.5705 0.5705 0.5719 0.1072 0.3892 0.3463 0.3463 0.3383 0.3037 0.3037 0.2908 0.2680 0.2610 0.2560 0.2491 0.2410 0.2116 0.1885 0.1885 0.1895 0.1720 0.1656 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.78680130 Ewald energy TEWEN = 355092.11110036 -Hartree energ DENC = -404950.70834457 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.00462618 PAW double counting = 61594.22288780 -59972.68112788 entropy T*S EENTRO = 0.00000480 eigenvalues EBANDS = -2595.86806681 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.18148551 eV energy without entropy = -417.18149030 energy(sigma->0) = -417.18148711 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11053 total energy-change (2. order) :-0.6547112E-01 (-0.1108565E-03) number of electron 674.0000010 magnetization -0.0808347 augmentation part 200.2132219 magnetization -0.0143135 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.099291 electrons x Angstroem Tr[quadrupol] -14310.674539 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000288 eV added-field ion interaction 4.375489 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12866E-01 rms(broyden)= 0.12866E-01 rms(prec ) = 0.13620E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5001 23.8116 8.7392 2.6224 2.6224 2.5909 2.5909 1.9208 1.4404 1.4404 1.2243 1.2243 1.0171 1.0171 0.8139 0.8139 0.8179 0.8179 0.8379 0.5523 0.5523 0.5966 0.5793 0.5793 0.4987 0.1072 0.3710 0.3491 0.3491 0.3288 0.3033 0.3033 0.2891 0.2116 0.2639 0.2561 0.2561 0.2489 0.2410 0.1885 0.1885 0.1895 0.1720 0.1656 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.02753849 Ewald energy TEWEN = 355092.11110036 -Hartree energ DENC = -404948.77251665 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.93839927 PAW double counting = 61594.95912036 -59973.44116875 entropy T*S EENTRO = -0.00030784 eigenvalues EBANDS = -2597.01975518 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.24695663 eV energy without entropy = -417.24664879 energy(sigma->0) = -417.24685401 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10661 total energy-change (2. order) :-0.6047228E-01 (-0.4265020E-04) number of electron 674.0000010 magnetization -0.1021855 augmentation part 200.2117450 magnetization -0.0499184 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.092612 electrons x Angstroem Tr[quadrupol] -14310.630658 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000251 eV added-field ion interaction 3.804810 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10334E-01 rms(broyden)= 0.10333E-01 rms(prec ) = 0.10897E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5269 23.8233 10.1537 2.6219 2.6219 2.6814 2.6814 2.0014 2.0014 1.2392 1.2392 1.1731 1.1731 1.0020 1.0020 0.8143 0.8143 0.7730 0.7730 0.5522 0.5522 0.6602 0.5692 0.5692 0.5730 0.1072 0.3863 0.3652 0.3430 0.3430 0.3050 0.3050 0.2989 0.2916 0.2116 0.2621 0.2571 0.2504 0.2486 0.2405 0.1885 0.1885 0.1895 0.1720 0.1656 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.45689657 Ewald energy TEWEN = 355092.11110036 -Hartree energ DENC = -404948.28233155 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.88395845 PAW double counting = 61594.12043654 -59972.60458103 entropy T*S EENTRO = -0.00034594 eigenvalues EBANDS = -2596.94319562 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.30742891 eV energy without entropy = -417.30708297 energy(sigma->0) = -417.30731360 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10944 total energy-change (2. order) :-0.4006531E-01 (-0.3489012E-04) number of electron 674.0000010 magnetization -0.1213660 augmentation part 200.2120019 magnetization -0.0812669 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.085016 electrons x Angstroem Tr[quadrupol] -14310.603925 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000211 eV added-field ion interaction 3.239092 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99445E-02 rms(broyden)= 0.99440E-02 rms(prec ) = 0.11421E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5627 23.3200 10.9839 2.6405 2.6405 2.4261 2.4261 2.0337 1.4954 1.1122 1.0655 1.0655 0.8272 0.8272 0.8687 0.5286 0.5286 0.6374 0.6118 0.6118 0.5229 0.4809 0.3794 0.3794 0.3639 0.1458 0.3324 0.1663 0.1726 0.2118 0.1887 0.1887 0.1893 0.3070 0.2964 0.2817 0.2612 0.2570 0.2400 0.2495 0.2444 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.89121782 Ewald energy TEWEN = 355092.11110036 -Hartree energ DENC = -404948.23191290 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.84994649 PAW double counting = 61591.89324509 -59970.38388783 entropy T*S EENTRO = -0.00040959 eigenvalues EBANDS = -2596.42742697 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.34749422 eV energy without entropy = -417.34708462 energy(sigma->0) = -417.34735768 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10114 total energy-change (2. order) :-0.7070981E-02 (-0.1076911E-04) number of electron 674.0000010 magnetization -0.1052371 augmentation part 200.2126204 magnetization -0.0649887 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.078549 electrons x Angstroem Tr[quadrupol] -14310.590782 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000181 eV added-field ion interaction 2.758351 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75387E-02 rms(broyden)= 0.75384E-02 rms(prec ) = 0.77250E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5610 23.3980 11.5513 2.6442 2.6442 2.5802 2.5802 1.7323 1.4964 1.2456 1.0762 1.0762 1.0712 0.8187 0.8187 0.5296 0.5296 0.5995 0.5995 0.6589 0.5912 0.4726 0.4086 0.4086 0.3905 0.3570 0.1500 0.3255 0.1666 0.1722 0.1887 0.1887 0.1894 0.2118 0.3063 0.2963 0.2745 0.2617 0.2568 0.2403 0.2429 0.2496 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.41050818 Ewald energy TEWEN = 355092.11110036 -Hartree energ DENC = -404948.49107056 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.84740159 PAW double counting = 61591.10492773 -59969.58818125 entropy T*S EENTRO = -0.00033491 eigenvalues EBANDS = -2595.69954964 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.35456520 eV energy without entropy = -417.35423028 energy(sigma->0) = -417.35445356 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8480 total energy-change (2. order) :-0.3042279E-02 (-0.5967067E-05) number of electron 674.0000010 magnetization -0.0928813 augmentation part 200.2132438 magnetization -0.0590721 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.074069 electrons x Angstroem Tr[quadrupol] -14310.581938 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000161 eV added-field ion interaction 2.380035 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66263E-02 rms(broyden)= 0.66261E-02 rms(prec ) = 0.76736E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5469 23.4921 11.6843 2.6438 2.6438 2.6043 2.6043 1.9048 1.4933 1.4933 1.0093 1.0093 0.8266 0.8266 0.9259 0.5367 0.5367 0.6739 0.6001 0.6001 0.5747 0.5747 0.5132 0.3877 0.3795 0.3609 0.3609 0.1476 0.3240 0.1666 0.1722 0.1885 0.1885 0.1894 0.2117 0.3040 0.2964 0.2703 0.2617 0.2567 0.2401 0.2428 0.2497 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.03221190 Ewald energy TEWEN = 355092.11110036 -Hartree energ DENC = -404948.75415166 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.84618915 PAW double counting = 61591.47418582 -59969.96221336 entropy T*S EENTRO = -0.00038928 eigenvalues EBANDS = -2595.05517373 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.35760748 eV energy without entropy = -417.35721819 energy(sigma->0) = -417.35747772 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7299 total energy-change (2. order) :-0.1079925E-02 (-0.2026564E-05) number of electron 674.0000010 magnetization -0.0394704 augmentation part 200.2133222 magnetization -0.0105854 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.072742 electrons x Angstroem Tr[quadrupol] -14310.587675 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000155 eV added-field ion interaction 2.337400 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51451E-02 rms(broyden)= 0.51450E-02 rms(prec ) = 0.56036E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5383 23.4186 11.8719 2.5832 2.5832 2.6352 2.6352 2.0611 1.5551 1.5551 0.9998 0.9998 0.8707 0.8707 0.9227 0.9227 0.5415 0.5415 0.6215 0.6215 0.6439 0.6439 0.4607 0.4607 0.1258 0.3878 0.3825 0.3599 0.3351 0.1659 0.1721 0.1887 0.1887 0.1894 0.2117 0.3053 0.3030 0.2957 0.2677 0.2595 0.2573 0.2489 0.2373 0.2429 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.98958313 Ewald energy TEWEN = 355092.11110036 -Hartree energ DENC = -404949.02043220 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.84619751 PAW double counting = 61591.63470837 -59970.12566120 entropy T*S EENTRO = -0.00035517 eigenvalues EBANDS = -2594.74446151 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.35868740 eV energy without entropy = -417.35833223 energy(sigma->0) = -417.35856901 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7072 total energy-change (2. order) :-0.8473973E-03 (-0.2322669E-05) number of electron 674.0000010 magnetization 0.0015618 augmentation part 200.2128012 magnetization 0.0156651 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.069758 electrons x Angstroem Tr[quadrupol] -14310.593477 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000142 eV added-field ion interaction 2.033360 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26570E-02 rms(broyden)= 0.26567E-02 rms(prec ) = 0.28494E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5227 23.3977 11.9848 2.5461 2.5461 2.8084 2.3605 2.3605 1.5786 1.5786 1.0859 1.0859 0.9743 0.9743 0.8500 0.8500 0.5426 0.5426 0.6190 0.6190 0.6391 0.6391 0.4852 0.4852 0.1169 0.3892 0.3726 0.3726 0.3678 0.3249 0.1658 0.1721 0.1887 0.1887 0.1894 0.2117 0.3046 0.2953 0.2799 0.2378 0.2617 0.2489 0.2580 0.2554 0.2428 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.68555566 Ewald energy TEWEN = 355092.11110036 -Hartree energ DENC = -404949.75336334 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.84890389 PAW double counting = 61591.84414059 -59970.33752641 entropy T*S EENTRO = -0.00038209 eigenvalues EBANDS = -2593.70859678 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.35953480 eV energy without entropy = -417.35915270 energy(sigma->0) = -417.35940743 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6569 total energy-change (2. order) :-0.5623260E-03 (-0.1290735E-05) number of electron 674.0000010 magnetization -0.0028082 augmentation part 200.2121105 magnetization 0.0002230 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.067211 electrons x Angstroem Tr[quadrupol] -14310.598778 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000132 eV added-field ion interaction 1.758595 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16846E-02 rms(broyden)= 0.16842E-02 rms(prec ) = 0.19446E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5127 20.8214 12.0588 2.4300 2.4300 2.6288 2.4006 1.9402 1.2796 1.2796 1.0693 1.0693 0.7660 0.7660 0.8481 0.6863 0.5719 0.5719 0.6023 0.5206 0.4551 0.4113 0.4113 0.3915 0.3525 0.1441 0.3167 0.3146 0.1662 0.1722 0.1884 0.1884 0.1896 0.2963 0.2732 0.2634 0.2572 0.2409 0.2366 0.2493 0.2493 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.41080037 Ewald energy TEWEN = 355092.11110036 -Hartree energ DENC = -404950.45796607 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.85183055 PAW double counting = 61591.72953948 -59970.22257292 entropy T*S EENTRO = -0.00039120 eigenvalues EBANDS = -2592.73307101 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.36009712 eV energy without entropy = -417.35970593 energy(sigma->0) = -417.35996672 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6663 total energy-change (2. order) :-0.6116327E-03 (-0.7389531E-06) number of electron 674.0000010 magnetization -0.0066757 augmentation part 200.2118435 magnetization -0.0029895 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.066007 electrons x Angstroem Tr[quadrupol] -14310.597097 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000127 eV added-field ion interaction 1.530159 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18631E-02 rms(broyden)= 0.18628E-02 rms(prec ) = 0.23555E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5087 20.8797 12.0658 2.4041 2.4041 2.9896 2.5428 1.9798 1.2389 1.2389 1.1919 1.1919 0.9294 0.7941 0.7941 0.5744 0.5744 0.6896 0.6572 0.5218 0.5218 0.4067 0.4067 0.4006 0.3880 0.1439 0.1662 0.1721 0.1884 0.1884 0.1896 0.3332 0.3140 0.3140 0.2962 0.2716 0.2630 0.2573 0.2365 0.2408 0.2495 0.2456 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.18236962 Ewald energy TEWEN = 355092.11110036 -Hartree energ DENC = -404950.83915205 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.85297560 PAW double counting = 61591.24450635 -59969.73326338 entropy T*S EENTRO = -0.00040340 eigenvalues EBANDS = -2592.12947518 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.36070876 eV energy without entropy = -417.36030536 energy(sigma->0) = -417.36057429 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6820 total energy-change (2. order) :-0.8895337E-03 (-0.1060569E-05) number of electron 674.0000010 magnetization -0.0021658 augmentation part 200.2118630 magnetization 0.0010290 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.064516 electrons x Angstroem Tr[quadrupol] -14310.587754 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000122 eV added-field ion interaction 1.110600 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12640E-02 rms(broyden)= 0.12635E-02 rms(prec ) = 0.13358E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5070 20.9370 12.0849 3.5154 2.4373 2.4373 2.5164 1.8380 1.4211 1.4211 1.1617 1.0426 1.0426 0.7979 0.7979 0.8256 0.7073 0.5733 0.5733 0.6267 0.5208 0.4412 0.4104 0.4104 0.1328 0.3896 0.3549 0.1660 0.1721 0.1882 0.1882 0.1897 0.3144 0.3200 0.2952 0.2864 0.2703 0.2629 0.2561 0.2345 0.2402 0.2481 0.2453 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.76281576 Ewald energy TEWEN = 355092.11110036 -Hartree energ DENC = -404951.33054788 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.85412095 PAW double counting = 61590.85674007 -59969.34620735 entropy T*S EENTRO = -0.00039682 eigenvalues EBANDS = -2591.21985669 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.36159829 eV energy without entropy = -417.36120147 energy(sigma->0) = -417.36146602 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6171 total energy-change (2. order) :-0.5272878E-03 (-0.5507649E-06) number of electron 674.0000010 magnetization -0.0002586 augmentation part 200.2119160 magnetization 0.0014600 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 0.063507 electrons x Angstroem Tr[quadrupol] -14310.545138 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000118 eV added-field ion interaction 0.145825 eV (added to PSCEN) Broyden mixing: rms(total) = 0.93371E-03 rms(broyden)= 0.93315E-03 rms(prec ) = 0.99223E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4990 20.9176 12.0875 3.8760 2.4429 2.4429 2.5032 1.8844 1.8844 1.1347 1.1347 1.1526 1.1526 0.7841 0.7841 0.8581 0.7048 0.5760 0.5760 0.6540 0.5388 0.4475 0.4475 0.1296 0.3887 0.3887 0.3908 0.1660 0.1720 0.1887 0.1887 0.1895 0.3322 0.3144 0.3144 0.2960 0.2243 0.2743 0.2393 0.2654 0.2620 0.2542 0.2468 0.2449 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.79804475 Ewald energy TEWEN = 355092.11110036 -Hartree energ DENC = -404951.63246115 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.85476783 PAW double counting = 61590.80282329 -59969.29504732 entropy T*S EENTRO = -0.00040244 eigenvalues EBANDS = -2589.95158421 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.36212558 eV energy without entropy = -417.36172314 energy(sigma->0) = -417.36199143 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5013 total energy-change (2. order) :-0.2305519E-03 (-0.2698160E-06) number of electron 674.0000010 magnetization -0.0041082 augmentation part 200.2119511 magnetization -0.0027635 DIPCOR: dipole corrections for dipol direction 3 min pos 241, dipolmoment 0.000000 0.000000 0.063245 electrons x Angstroem Tr[quadrupol] -14310.518235 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000117 eV added-field ion interaction -0.420877 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53950E-03 rms(broyden)= 0.53856E-03 rms(prec ) = 0.57267E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4981 20.7694 12.0654 4.3067 2.4513 2.4513 2.5189 2.2800 1.8408 1.2165 1.2165 1.0869 1.0869 1.0096 0.7918 0.7918 0.7303 0.5764 0.5764 0.6622 0.6622 0.5502 0.4474 0.4474 0.1286 0.4008 0.3885 0.3615 0.1660 0.1721 0.1878 0.1878 0.1902 0.1902 0.3241 0.3156 0.2973 0.2973 0.2707 0.2637 0.2592 0.2374 0.2517 0.2454 0.2429 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.23134331 Ewald energy TEWEN = 355092.11110036 -Hartree energ DENC = -404951.77713828 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.85500338 PAW double counting = 61590.79841327 -59969.29142968 entropy T*S EENTRO = -0.00039308 eigenvalues EBANDS = -2589.23988873 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.36235613 eV energy without entropy = -417.36196305 energy(sigma->0) = -417.36222510 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6106 total energy-change (2. order) :-0.3288092E-03 (-0.4165134E-06) number of electron 674.0000010 magnetization -0.0044082 augmentation part 200.2118611 magnetization -0.0023917 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.060429 electrons x Angstroem Tr[quadrupol] -14310.656356 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000107 eV added-field ion interaction 2.302342 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23202E-02 rms(broyden)= 0.23199E-02 rms(prec ) = 0.33770E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1794 12.0701 5.4281 4.3897 2.2974 2.2974 2.3332 2.0638 1.8352 0.9949 0.9949 1.0676 0.7313 0.7313 0.8662 0.6290 0.6290 0.7053 0.6611 0.6611 0.0467 0.4591 0.4591 0.4720 0.3786 0.3622 0.3261 0.1653 0.1721 0.1874 0.1901 0.1901 0.2978 0.2978 0.2862 0.2709 0.2576 0.2368 0.2461 0.2436 0.2421 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.95457264 Ewald energy TEWEN = 355092.11110036 -Hartree energ DENC = -404951.92607488 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.85523119 PAW double counting = 61590.74910315 -59969.24273218 entropy T*S EENTRO = -0.00040500 eigenvalues EBANDS = -2591.81411354 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.36268494 eV energy without entropy = -417.36227994 energy(sigma->0) = -417.36254994 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4049 total energy-change (2. order) :-0.9343649E-04 (-0.1223758E-06) number of electron 674.0000010 magnetization -0.0033766 augmentation part 200.2118505 magnetization -0.0016328 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.059052 electrons x Angstroem Tr[quadrupol] -14310.710930 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000102 eV added-field ion interaction 3.307008 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25817E-02 rms(broyden)= 0.25815E-02 rms(prec ) = 0.38166E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1920 12.2208 6.1692 4.2733 2.2319 2.2319 2.2413 2.2413 1.8636 1.0194 1.0194 1.0618 1.0618 0.7409 0.7409 0.8592 0.6492 0.6492 0.6943 0.6943 0.5598 0.0171 0.4562 0.4562 0.3770 0.3770 0.3605 0.3256 0.1653 0.1721 0.1876 0.1890 0.1890 0.2964 0.2964 0.2862 0.2706 0.2576 0.2364 0.2463 0.2420 0.2424 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.95924416 Ewald energy TEWEN = 355092.11110036 -Hartree energ DENC = -404951.99249654 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.85533585 PAW double counting = 61590.70275589 -59969.19626467 entropy T*S EENTRO = -0.00040461 eigenvalues EBANDS = -2592.75268212 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.36277838 eV energy without entropy = -417.36237376 energy(sigma->0) = -417.36264351 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2810 total energy-change (2. order) :-0.3105542E-04 (-0.2268901E-07) number of electron 674.0000010 magnetization -0.0028930 augmentation part 200.2118236 magnetization -0.0015152 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.058518 electrons x Angstroem Tr[quadrupol] -14310.737836 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000100 eV added-field ion interaction 3.800925 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25450E-02 rms(broyden)= 0.25448E-02 rms(prec ) = 0.37718E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2221 12.3469 7.5962 4.2835 2.2425 2.2425 2.3309 2.3309 1.8394 1.2722 1.0249 1.0249 1.0461 0.7539 0.7539 0.8855 0.6505 0.6505 0.7063 0.6476 0.6315 0.0162 0.4395 0.4395 0.4254 0.4254 0.3699 0.3529 0.3249 0.1652 0.1720 0.1872 0.1872 0.1900 0.2963 0.2963 0.2835 0.2706 0.2574 0.2456 0.2414 0.2422 0.2375 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.45316300 Ewald energy TEWEN = 355092.11110036 -Hartree energ DENC = -404952.01531029 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.85540123 PAW double counting = 61590.69526017 -59969.18878004 entropy T*S EENTRO = -0.00040533 eigenvalues EBANDS = -2593.22387185 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.36280943 eV energy without entropy = -417.36240410 energy(sigma->0) = -417.36267432 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2359 total energy-change (2. order) :-0.1938984E-04 (-0.4328684E-08) number of electron 674.0000010 magnetization -0.0024907 augmentation part 200.2118192 magnetization -0.0013293 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.058386 electrons x Angstroem Tr[quadrupol] -14310.756979 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000100 eV added-field ion interaction 4.140691 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20521E-02 rms(broyden)= 0.20518E-02 rms(prec ) = 0.30495E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2353 12.4092 8.0442 4.3761 2.2451 2.2451 2.3084 2.3084 2.0514 1.3863 1.1610 1.0267 1.0267 0.7510 0.7510 0.8865 0.6666 0.6666 0.7286 0.7286 0.6985 0.5910 0.0110 0.4671 0.4671 0.4300 0.3915 0.3616 0.1652 0.1720 0.1897 0.1897 0.1865 0.3356 0.3243 0.2972 0.2972 0.2823 0.2706 0.2572 0.2363 0.2459 0.2412 0.2423 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.79292908 Ewald energy TEWEN = 355092.11110036 -Hartree energ DENC = -404952.03572959 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.85546842 PAW double counting = 61590.69244280 -59969.18603128 entropy T*S EENTRO = -0.00040367 eigenvalues EBANDS = -2593.54323826 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.36282882 eV energy without entropy = -417.36242515 energy(sigma->0) = -417.36269427 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6010 total energy-change (2. order) :-0.1586949E-03 (-0.4289950E-06) number of electron 674.0000010 magnetization -0.0024113 augmentation part 200.2118205 magnetization -0.0013281 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.059961 electrons x Angstroem Tr[quadrupol] -14310.752335 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000105 eV added-field ion interaction 4.073542 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16521E-02 rms(broyden)= 0.16515E-02 rms(prec ) = 0.23769E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2461 12.4298 7.9252 4.9542 2.3810 2.3810 2.6119 2.1969 2.1969 1.4329 1.1728 1.0339 1.0339 0.7546 0.7546 0.8933 0.6727 0.6727 0.7612 0.7612 0.7272 0.6264 0.0015 0.4728 0.4728 0.4413 0.4413 0.3845 0.3617 0.1652 0.1721 0.1891 0.1891 0.1866 0.3263 0.2953 0.2953 0.2957 0.2707 0.2698 0.2559 0.2358 0.2463 0.2406 0.2423 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.72577493 Ewald energy TEWEN = 355092.11110036 -Hartree energ DENC = -404952.13316100 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.85581422 PAW double counting = 61590.69454917 -59969.18846750 entropy T*S EENTRO = -0.00038765 eigenvalues EBANDS = -2593.37884335 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.36298752 eV energy without entropy = -417.36259986 energy(sigma->0) = -417.36285830 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3879 total energy-change (2. order) :-0.1361120E-03 (-0.8604402E-07) number of electron 674.0000010 magnetization 0.0004549 augmentation part 200.2117789 magnetization 0.0016068 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.060034 electrons x Angstroem Tr[quadrupol] -14310.742470 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000105 eV added-field ion interaction 3.899347 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16111E-02 rms(broyden)= 0.16108E-02 rms(prec ) = 0.23329E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2459 12.2363 7.1315 5.9452 2.5523 2.5523 1.8911 1.3385 0.9792 0.9792 1.1507 0.9196 0.9196 0.9362 0.7310 0.7310 0.7716 0.7716 0.0024 0.6506 0.6057 0.6057 0.4655 0.4655 0.3848 0.3789 0.3445 0.1652 0.1721 0.1898 0.1941 0.3232 0.2997 0.2997 0.2708 0.2629 0.2355 0.2355 0.2433 0.2490 0.2550 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.55157914 Ewald energy TEWEN = 355092.11110036 -Hartree energ DENC = -404952.17961911 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.85591593 PAW double counting = 61590.68834845 -59969.18249749 entropy T*S EENTRO = -0.00038767 eigenvalues EBANDS = -2593.15819656 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.36312363 eV energy without entropy = -417.36273596 energy(sigma->0) = -417.36299441 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2609 total energy-change (2. order) :-0.4380567E-04 (-0.1489414E-07) number of electron 674.0000010 magnetization 0.0009619 augmentation part 200.2117644 magnetization 0.0013046 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.059878 electrons x Angstroem Tr[quadrupol] -14310.732136 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000105 eV added-field ion interaction 3.710581 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11616E-02 rms(broyden)= 0.11612E-02 rms(prec ) = 0.16694E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2434 12.2499 6.6440 6.6440 2.6802 2.6802 1.9695 1.4689 0.9738 0.9738 1.1976 0.9177 0.9177 0.9715 0.7211 0.7211 0.7676 0.7676 0.0018 0.6559 0.6208 0.6208 0.4639 0.4639 0.4199 0.3848 0.1652 0.1722 0.1899 0.1934 0.3503 0.3334 0.3262 0.2995 0.2995 0.2708 0.2627 0.2342 0.2364 0.2434 0.2490 0.2549 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.36281336 Ewald energy TEWEN = 355092.11110036 -Hartree energ DENC = -404952.20621989 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.85598476 PAW double counting = 61590.65563466 -59969.14992558 entropy T*S EENTRO = -0.00038819 eigenvalues EBANDS = -2592.94280022 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.36316743 eV energy without entropy = -417.36277924 energy(sigma->0) = -417.36303804 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3244 total energy-change (2. order) :-0.8986665E-04 (-0.4344957E-07) number of electron 674.0000010 magnetization -0.0037590 augmentation part 200.2117377 magnetization -0.0035810 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.060293 electrons x Angstroem Tr[quadrupol] -14310.721842 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000106 eV added-field ion interaction 3.556373 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16940E-02 rms(broyden)= 0.16937E-02 rms(prec ) = 0.24629E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2166 12.2353 6.0210 6.0210 2.7693 2.7693 2.0636 1.0318 1.0318 1.3898 1.3898 1.0273 1.0273 0.9477 0.7459 0.7459 0.7970 0.7970 0.7220 0.0026 0.6348 0.5710 0.5710 0.5555 0.4357 0.4063 0.3893 0.3475 0.1652 0.1721 0.1904 0.1934 0.2064 0.3284 0.2997 0.2997 0.2830 0.2707 0.2649 0.2364 0.2437 0.2499 0.2480 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.20860455 Ewald energy TEWEN = 355092.11110036 -Hartree energ DENC = -404952.22181103 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.85598338 PAW double counting = 61590.64154842 -59969.13576253 entropy T*S EENTRO = -0.00038727 eigenvalues EBANDS = -2592.77316650 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.36325730 eV energy without entropy = -417.36287003 energy(sigma->0) = -417.36312821 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2887 total energy-change (2. order) :-0.5874059E-04 (-0.2257371E-07) number of electron 674.0000010 magnetization -0.0038127 augmentation part 200.2117566 magnetization -0.0025161 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.060182 electrons x Angstroem Tr[quadrupol] -14310.709048 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000106 eV added-field ion interaction 3.370281 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57596E-03 rms(broyden)= 0.57501E-03 rms(prec ) = 0.78312E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2541 12.2893 6.4283 6.4283 3.8973 2.5838 2.1452 1.6454 1.0305 1.0305 1.3642 1.1045 1.1045 1.0582 0.7272 0.7272 0.8549 0.7421 0.7421 0.6351 0.6314 0.5512 0.5512 0.0037 0.4762 0.4192 0.3846 0.3846 0.3526 0.1651 0.1721 0.1900 0.1996 0.1941 0.3274 0.2999 0.2999 0.2709 0.2666 0.2666 0.2372 0.2506 0.2475 0.2436 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.02251234 Ewald energy TEWEN = 355092.11110036 -Hartree energ DENC = -404952.18841558 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.85572562 PAW double counting = 61590.58210377 -59969.07621403 entropy T*S EENTRO = -0.00039166 eigenvalues EBANDS = -2592.62037017 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.36331604 eV energy without entropy = -417.36292438 energy(sigma->0) = -417.36318549 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3716 total energy-change (2. order) :-0.7011578E-04 (-0.6518348E-07) number of electron 674.0000010 magnetization -0.0025488 augmentation part 200.2117805 magnetization -0.0013063 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.060608 electrons x Angstroem Tr[quadrupol] -14310.687653 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000107 eV added-field ion interaction 3.032495 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58651E-03 rms(broyden)= 0.58566E-03 rms(prec ) = 0.82939E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2592 12.2871 6.8235 6.8235 4.0124 2.4267 2.3039 1.6360 1.0269 1.0269 1.3636 1.1245 1.1245 1.0459 0.7347 0.7347 0.8370 0.7318 0.7318 0.6211 0.6211 0.6543 0.6341 0.0037 0.4667 0.4667 0.4138 0.3891 0.3538 0.3538 0.3280 0.1651 0.1721 0.1901 0.1997 0.1938 0.2995 0.2995 0.2705 0.2685 0.2669 0.2371 0.2506 0.2474 0.2437 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.68472505 Ewald energy TEWEN = 355092.11110036 -Hartree energ DENC = -404952.17177316 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.85554490 PAW double counting = 61590.58932033 -59969.08335109 entropy T*S EENTRO = -0.00039098 eigenvalues EBANDS = -2592.29919489 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.36338616 eV energy without entropy = -417.36299517 energy(sigma->0) = -417.36325583 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2642 total energy-change (2. order) :-0.1518676E-04 (-0.1147811E-07) number of electron 674.0000010 magnetization -0.0003554 augmentation part 200.2117689 magnetization 0.0005329 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.060674 electrons x Angstroem Tr[quadrupol] -14310.677494 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000108 eV added-field ion interaction 2.854779 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43010E-03 rms(broyden)= 0.42893E-03 rms(prec ) = 0.61207E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2211 12.0848 6.1004 5.0482 3.7623 2.0529 2.0529 1.5949 1.2070 1.0802 0.9857 0.8137 0.8137 0.8723 0.8723 0.7855 0.7855 0.0027 0.7353 0.5856 0.5146 0.5146 0.4460 0.4460 0.4111 0.3923 0.1647 0.1718 0.1949 0.3504 0.3342 0.3289 0.2183 0.3020 0.2953 0.2347 0.2700 0.2700 0.2501 0.2501 0.2462 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.50700903 Ewald energy TEWEN = 355092.11110036 -Hartree energ DENC = -404952.17520927 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.85555498 PAW double counting = 61590.60270648 -59969.09670376 entropy T*S EENTRO = -0.00039217 eigenvalues EBANDS = -2592.11810031 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.36340134 eV energy without entropy = -417.36300917 energy(sigma->0) = -417.36327062 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2466 total energy-change (2. order) :-0.9089323E-05 (-0.8643940E-08) number of electron 674.0000010 magnetization -0.0003554 augmentation part 200.2117689 magnetization 0.0005329 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.060724 electrons x Angstroem Tr[quadrupol] -14310.667683 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000108 eV added-field ion interaction 2.675934 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.32816363 Ewald energy TEWEN = 355092.11110036 -Hartree energ DENC = -404952.18626483 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.85562696 PAW double counting = 61590.60925975 -59969.10308019 entropy T*S EENTRO = -0.00039339 eigenvalues EBANDS = -2591.92845605 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.36341043 eV energy without entropy = -417.36301704 energy(sigma->0) = -417.36327930 -------------------------------------------------------------------------------------------------------- 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 -73.9432 2 -73.9346 3 -73.9399 4 -73.9419 5 -73.9367 6 -73.9268 7 -73.9327 8 -73.9317 9 -73.9467 10 -73.9344 11 -73.9444 12 -73.9284 13 -73.9418 14 -73.9472 15 -73.9445 16 -73.9390 17 -74.4655 18 -74.4674 19 -74.4512 20 -74.4562 21 -74.4598 22 -74.4585 23 -74.4450 24 -74.4677 25 -74.4500 26 -74.4541 27 -74.4600 28 -74.4578 29 -74.4652 30 -74.4688 31 -74.4649 32 -74.4534 33 -74.4668 34 -74.4539 35 -74.4847 36 -74.4685 37 -74.4651 38 -74.4594 39 -74.4612 40 -74.4712 41 -74.4486 42 -74.4475 43 -74.4515 44 -74.4471 45 -74.4432 46 -74.4599 47 -74.5124 48 -74.4527 49 -73.9271 50 -73.9560 51 -73.9767 52 -73.9674 53 -74.1302 54 -73.9216 55 -73.9495 56 -73.9653 57 -73.9646 58 -73.9454 59 -73.9621 60 -73.9465 61 -73.9610 62 -73.9528 63 -73.9313 64 -73.9671 65 -40.1319 66 -39.8080 67 -39.7745 68 -40.4730 69 -76.7166 70 -76.9339 71 -76.7624 72 -75.8142 73 -94.8746 E-fermi : -0.2922 XC(G=0): -5.1219 alpha+bet : -5.3798 Fermi energy: -0.2922456340 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.1816 1.00000 2 -21.3371 1.00000 3 -20.7211 1.00000 4 -20.5568 1.00000 5 -12.4199 1.00000 6 -9.8955 1.00000 7 -9.7172 1.00000 8 -9.1262 1.00000 9 -8.5385 1.00000 10 -8.0653 1.00000 11 -8.0558 1.00000 12 -8.0548 1.00000 13 -8.0500 1.00000 14 -8.0466 1.00000 15 -8.0439 1.00000 16 -7.4787 1.00000 17 -7.3705 1.00000 18 -7.2131 1.00000 19 -7.1313 1.00000 20 -7.1232 1.00000 21 -7.1196 1.00000 22 -7.0388 1.00000 23 -6.9810 1.00000 24 -6.9786 1.00000 25 -6.9768 1.00000 26 -6.9667 1.00000 27 -6.9618 1.00000 28 -6.9598 1.00000 29 -6.9566 1.00000 30 -6.9410 1.00000 31 -6.8376 1.00000 32 -6.5305 1.00000 33 -6.5196 1.00000 34 -6.5162 1.00000 35 -6.4197 1.00000 36 -6.2217 1.00000 37 -6.2209 1.00000 38 -6.2178 1.00000 39 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0.00000 445 7.4044 0.00000 446 7.4406 0.00000 447 7.4740 0.00000 448 7.4808 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -23.1816 1.00000 2 -21.3371 1.00000 3 -20.7210 1.00000 4 -20.5567 1.00000 5 -12.4198 1.00000 6 -9.7242 1.00000 7 -9.6450 1.00000 8 -9.1268 1.00000 9 -8.9692 1.00000 10 -8.3607 1.00000 11 -8.3567 1.00000 12 -8.2988 1.00000 13 -7.6686 1.00000 14 -7.4709 1.00000 15 -7.4670 1.00000 16 -7.3459 1.00000 17 -7.3206 1.00000 18 -7.1597 1.00000 19 -7.1376 1.00000 20 -7.1325 1.00000 21 -7.1246 1.00000 22 -7.0792 1.00000 23 -6.9547 1.00000 24 -6.9513 1.00000 25 -6.9024 1.00000 26 -6.8760 1.00000 27 -6.7934 1.00000 28 -6.7923 1.00000 29 -6.7575 1.00000 30 -6.7282 1.00000 31 -6.7268 1.00000 32 -6.6346 1.00000 33 -6.6247 1.00000 34 -6.6057 1.00000 35 -6.5244 1.00000 36 -6.5133 1.00000 37 -6.5054 1.00000 38 -6.4187 1.00000 39 -6.3968 1.00000 40 -6.3945 1.00000 41 -6.3767 1.00000 42 -6.3647 1.00000 43 -6.3302 1.00000 44 -6.2599 1.00000 45 -6.2511 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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) -37.77197 E6 (eV) : -19.9761 E8 (eV) : -17.7959 % 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 390522.61428390207.88843************ -211.94389 -209.41419 -13.46396 Hartree400785.36720400499.42653************ -160.16830 -177.07046 25.42831 E(xc) -2991.38460 -2991.26083 -3009.44835 -0.19841 -0.14935 -0.20174 Local ************************809819.58398 360.70235 389.78226 -19.50942 n-local 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-.188E+02 -.202E-03 0.239E-04 -.371E-02 ----------------------------------------------------------------------------------------------- -.470E+02 -.118E+02 0.259E+02 0.341E-12 -.313E-12 -.136E-10 0.470E+02 0.118E+02 -.268E+02 -.423E-03 0.568E-03 0.856E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 10.99184 6.36095 0.03337 -0.001165 0.002477 0.005810 9.60771 8.76197 0.03014 0.002100 0.006261 -0.003437 8.22245 6.36115 0.03741 0.001922 0.006777 0.009909 6.83527 8.76176 0.03752 -0.001291 0.001317 0.022601 12.37804 3.95962 0.03560 -0.004216 0.004034 0.003318 10.99371 1.55968 0.03440 0.005208 -0.002271 0.021394 9.60788 3.96080 0.03383 0.000007 0.005872 0.015820 2.67661 1.56067 0.02902 0.003476 -0.000516 -0.007801 15.15117 8.76174 0.04070 0.003845 0.003047 0.027591 13.76341 6.36151 0.03495 -0.002269 0.007858 -0.001522 12.37743 8.76176 0.03523 0.000283 0.004942 0.004428 5.45005 6.36044 0.03557 0.004568 0.005325 0.013059 8.22132 1.55979 0.03396 -0.001311 0.003169 0.015110 6.83635 3.96032 0.03954 0.005388 0.002354 0.012284 5.44945 1.55941 0.03615 0.000636 -0.000048 0.002031 4.06353 3.95950 0.03597 0.002600 0.002180 -0.003792 12.37801 7.15842 2.33008 -0.004290 0.002794 -0.029288 10.99143 4.75765 2.33248 -0.016223 -0.002537 -0.008917 9.60544 7.16100 2.33230 0.001424 0.000346 -0.029152 13.76604 4.75844 2.32841 -0.016085 0.000767 -0.058197 10.99205 9.55886 2.33265 0.000889 -0.006474 -0.022402 4.06417 2.35806 2.33053 -0.003345 -0.015090 -0.048900 8.22246 9.56023 2.32555 0.003711 -0.015203 -0.008636 12.38139 2.35706 2.33323 -0.020845 -0.024028 -0.038995 8.21811 4.76085 2.33721 0.017319 -0.005804 -0.020830 6.83226 7.15642 2.33864 0.007617 0.003249 -0.011338 5.44876 4.75868 2.33634 0.010866 -0.004928 -0.053941 15.15318 7.15497 2.33691 0.000336 0.010795 -0.022241 9.60821 2.35722 2.33026 0.005144 -0.013617 -0.012411 13.76393 9.55821 2.33321 -0.001350 0.002865 -0.012973 6.83269 2.35916 2.33500 0.021943 -0.013746 -0.026466 16.53700 9.54909 2.34316 0.002172 -0.008422 0.006159 5.45487 3.15189 4.59045 0.005537 -0.025746 -0.066791 4.05853 5.54991 4.57905 -0.006468 -0.015752 -0.055437 2.67179 3.14969 4.58187 -0.048934 -0.025801 -0.081831 12.37250 5.54859 4.58058 -0.016324 -0.010017 -0.035181 6.83924 0.75555 4.58921 -0.000556 -0.008495 -0.014866 10.99133 7.95107 4.58699 0.003939 -0.001676 -0.015149 4.06230 0.75138 4.58508 -0.004196 -0.000188 -0.013180 13.76380 7.95825 4.58508 -0.003076 0.005279 -0.016195 9.60414 5.54721 4.59428 0.001096 0.006660 -0.021530 8.22823 3.15176 4.59153 0.017814 -0.011206 -0.021681 6.83563 5.55181 4.59773 -0.000487 -0.026156 -0.048399 10.98756 3.15226 4.59392 -0.006828 -0.021871 -0.018678 8.22134 7.95395 4.58760 -0.001566 -0.002854 -0.011942 1.28728 0.75117 4.58507 -0.005143 -0.027779 0.002652 5.45051 7.93587 4.61936 -0.005788 -0.004588 0.003877 9.60716 0.75296 4.58967 0.014145 -0.020084 -0.001613 6.85066 3.92203 6.88429 -0.005462 -0.036150 -0.015153 5.45067 1.53634 6.88244 -0.006975 -0.026732 0.034874 4.03821 3.90813 6.83641 -0.035321 -0.031892 -0.060627 8.22053 1.54387 6.90040 0.007665 -0.021863 0.012268 5.44186 6.32770 6.88352 0.015985 -0.023442 -0.000703 15.14106 8.75545 6.88712 -0.009364 -0.015591 0.058565 13.73593 6.35318 6.84996 -0.012118 -0.012356 -0.012883 12.37262 8.75062 6.88160 -0.010036 -0.003219 0.034909 2.67159 1.53487 6.88124 -0.025844 -0.031350 0.023846 12.36554 3.94215 6.88393 -0.014890 -0.006461 0.026438 10.98847 1.54445 6.88436 -0.004233 -0.012869 0.051131 9.60563 3.93838 6.91756 0.001424 -0.002361 0.039126 9.60460 8.74099 6.88125 0.001444 -0.000914 0.031233 8.22850 6.34158 6.89000 0.008699 0.030919 -0.104320 6.84181 8.75050 6.88496 -0.007229 -0.000513 0.056899 10.98623 6.34216 6.88389 -0.011579 0.007208 0.035705 8.56562 3.25790 9.47391 -0.138729 -0.027854 0.464376 8.13340 5.38425 8.94487 -0.130907 0.116652 0.411250 5.50941 4.83906 9.51004 -0.132515 0.127834 0.202887 4.93749 6.29661 9.48814 -0.133438 -0.163679 0.176673 8.03721 5.73191 9.90261 -0.017630 -0.401481 0.034483 4.86058 5.43047 9.03491 0.217500 0.481024 0.324835 8.51826 3.29482 10.47819 0.099818 0.149318 -0.652583 6.29850 4.30579 11.09545 -0.039465 0.091686 -0.588576 7.73696 4.60643 11.06991 0.410965 0.040617 0.093017 ----------------------------------------------------------------------------------- total drift: -0.000534 0.000050 -0.011928 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.1353757816 eV energy without entropy= -455.1349823925 energy(sigma->0) = -455.13524465 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.375 0.214 7.202 7.791 2 0.375 0.214 7.202 7.791 3 0.375 0.214 7.202 7.791 4 0.375 0.214 7.202 7.790 5 0.375 0.214 7.203 7.792 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 7.791 10 0.375 0.213 7.203 7.791 11 0.375 0.214 7.202 7.791 12 0.375 0.213 7.203 7.791 13 0.375 0.213 7.202 7.791 14 0.375 0.214 7.202 7.791 15 0.375 0.214 7.202 7.791 16 0.375 0.214 7.202 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 0.365 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 7.836 24 0.365 0.273 7.196 7.834 25 0.365 0.273 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 7.836 29 0.365 0.272 7.196 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 7.835 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 7.838 36 0.366 0.275 7.198 7.839 37 0.365 0.273 7.198 7.836 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 7.837 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 0.272 7.201 7.838 46 0.366 0.273 7.198 7.837 47 0.366 0.276 7.188 7.831 48 0.366 0.273 7.199 7.837 49 0.376 0.217 7.219 7.811 50 0.376 0.216 7.203 7.794 51 0.370 0.214 7.218 7.802 52 0.377 0.218 7.201 7.795 53 0.357 0.226 7.194 7.777 54 0.374 0.213 7.208 7.795 55 0.375 0.213 7.212 7.800 56 0.376 0.216 7.201 7.793 57 0.376 0.216 7.202 7.793 58 0.375 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 0.220 7.216 7.814 63 0.374 0.213 7.206 7.794 64 0.376 0.216 7.201 7.793 65 1.119 0.598 0.324 2.041 66 1.110 0.628 0.313 2.052 67 1.130 0.650 0.337 2.117 68 1.165 0.619 0.348 2.132 69 0.151 0.631 0.000 0.782 70 0.148 0.638 0.000 0.786 71 0.150 0.632 0.000 0.783 72 0.153 0.627 0.000 0.780 73 0.521 0.668 0.099 1.288 -------------------------------------------------- tot 29.33 21.32 462.27 512.93 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): 6121.001 User time (sec): 4837.988 System time (sec): 1283.013 Elapsed time (sec): 6124.388 Maximum memory used (kb): 203056. Average memory used (kb): N/A Minor page faults: 593333 Major page faults: 6 Voluntary context switches: 3381