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 16:51:31 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- 6 2.77 4 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 30 2.80 17 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- 40 2.76 38 2.76 36 2.77 30 2.77 21 2.77 18 2.77 20 2.77 19 2.77 28 2.78 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 44 2.77 25 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 20 2.77 27 2.77 21 2.77 15 2.80 16 2.80 8 2.80 23 0.244 0.996 0.080- 39 2.77 46 2.77 24 2.77 19 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 0.246 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 5 2.80 6 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 0.081- 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 20 2.77 25 2.77 31 2.77 22 2.77 14 2.80 16 2.80 12 2.80 28 0.994 0.745 0.080- 34 2.76 40 2.76 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 34 2.77 44 2.77 39 2.77 33 2.78 58 2.80 57 2.81 36 0.827 0.578 0.158- 18 2.75 20 2.76 17 2.77 55 2.77 44 2.77 41 2.77 35 2.77 38 2.77 34 2.77 40 2.78 64 2.80 58 2.81 37 0.578 0.079 0.158- 30 2.76 31 2.77 48 2.77 33 2.77 21 2.77 40 2.77 42 2.77 39 2.78 38 2.78 50 2.79 56 2.80 52 2.81 38 0.577 0.828 0.158- 19 2.76 17 2.76 21 2.77 45 2.77 36 2.77 40 2.77 39 2.77 41 2.78 37 2.78 61 2.79 56 2.79 64 2.80 39 0.327 0.078 0.158- 21 2.76 23 2.77 22 2.77 45 2.77 35 2.77 38 2.77 46 2.77 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 34 2.78 55 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 25 2.77 37 2.77 33 2.77 43 2.77 49 2.78 52 2.81 60 2.82 43 0.327 0.578 0.158- 47 2.76 25 2.77 27 2.77 33 2.77 41 2.77 26 2.77 45 2.77 42 2.77 34 2.78 53 2.79 62 2.80 49 2.81 44 0.827 0.328 0.158- 42 2.76 41 2.77 29 2.77 36 2.77 48 2.77 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 23 2.77 35 2.77 44 2.77 45 2.77 39 2.77 47 2.78 57 2.79 59 2.80 63 2.80 47 0.078 0.827 0.159- 43 2.76 34 2.76 45 2.77 40 2.77 26 2.78 53 2.78 28 2.78 63 2.78 46 2.78 54 2.79 48 2.79 32 2.79 48 0.827 0.078 0.158- 32 2.76 30 2.77 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 0.409 0.237- 52 2.74 60 2.75 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 63 2.80 34 2.80 54 0.910 0.912 0.237- 52 2.76 59 2.77 56 2.77 55 2.78 47 2.79 63 2.79 53 2.80 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 2.79 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- 51 2.76 60 2.76 59 2.77 64 2.77 55 2.77 57 2.78 44 2.79 35 2.80 36 2.81 59 0.911 0.161 0.237- 60 2.76 58 2.77 54 2.77 52 2.77 57 2.77 63 2.77 48 2.79 44 2.80 46 2.80 60 0.661 0.410 0.238- 49 2.75 58 2.76 59 2.76 52 2.77 62 2.77 64 2.77 42 2.82 44 2.82 41 2.83 61 0.411 0.910 0.237- 63 2.76 62 2.77 56 2.77 64 2.77 57 2.77 50 2.77 45 2.79 38 2.79 39 2.81 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 0.340 0.326- 71 1.00 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 1.56 68 0.118 0.656 0.326- 70 0.98 67 1.56 53 2.65 69 0.427 0.596 0.341- 66 1.02 70 0.156 0.565 0.311- 68 0.98 67 1.00 71 0.597 0.343 0.361- 65 1.00 72 0.343 0.449 0.382- 73 0.458 0.479 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) 0.660181050 0.662486450 0.001155250 0.410298840 0.912549110 0.001048670 0.410377080 0.662502510 0.001291000 0.160249070 0.912532570 0.001291030 0.910259000 0.412387780 0.001230870 0.910363490 0.162439100 0.001185760 0.660339580 0.412506470 0.001168370 0.160145630 0.162536060 0.001012750 0.910308440 0.912529140 0.001397020 0.910140430 0.662539790 0.001210970 0.660135400 0.912526590 0.001218950 0.160348470 0.662433260 0.001227670 0.660309980 0.162444840 0.001172870 0.410376170 0.412459330 0.001361190 0.410312100 0.162409570 0.001250400 0.160319650 0.412377680 0.001244750 0.743678540 0.745547950 0.080215160 0.743643110 0.495513030 0.080290010 0.493467410 0.745817620 0.080290330 0.993865020 0.495593830 0.080169420 0.493658450 0.995558860 0.080300220 0.243768430 0.245607350 0.080237080 0.243778030 0.995705270 0.080057560 0.994012790 0.245509890 0.080323540 0.493304340 0.495845370 0.080453890 0.243568840 0.745336110 0.080500440 0.243631390 0.495623250 0.080438180 0.994166050 0.745176920 0.080445860 0.743856820 0.245516670 0.080217010 0.743713210 0.995483300 0.080316290 0.493405180 0.245716080 0.080380590 0.994292670 0.994560190 0.080646420 0.327837060 0.328297200 0.158024080 0.077059430 0.578033470 0.157632520 0.077004570 0.328072670 0.157736500 0.827026430 0.577894410 0.157672810 0.577524120 0.078690560 0.157958440 0.577319310 0.828105260 0.157884010 0.327274700 0.078253640 0.157818430 0.827026510 0.828832980 0.157818840 0.577399970 0.577729310 0.158130220 0.577995900 0.328265390 0.158036620 0.327410320 0.578242110 0.158262790 0.826886160 0.328318400 0.158119800 0.327319880 0.828415090 0.157899910 0.076980190 0.078257800 0.157813130 0.078342110 0.826543190 0.158976910 0.827293500 0.078442610 0.157970770 0.413651980 0.408522300 0.236972340 0.411611550 0.160015810 0.236882350 0.160723490 0.407108210 0.235368550 0.661050220 0.160811830 0.237517460 0.161267940 0.659102950 0.236952230 0.909727720 0.911892080 0.237034240 0.908101810 0.661689720 0.235795290 0.660290270 0.911360430 0.236858990 0.161041380 0.159885800 0.236846320 0.910057110 0.410576130 0.236936090 0.910704810 0.160855360 0.236949290 0.661291200 0.410175010 0.238100260 0.411112630 0.910376340 0.236849680 0.411956960 0.660468620 0.237187320 0.161419530 0.911368750 0.236965770 0.660666650 0.660535300 0.236938060 0.602608450 0.339667930 0.326296890 0.453287350 0.560909510 0.307795150 0.245057100 0.504091800 0.327208040 0.117854040 0.655506300 0.326430010 0.426689720 0.596303530 0.340870130 0.155588510 0.565300160 0.311035120 0.597477610 0.343215650 0.360582130 0.342987450 0.449130940 0.382065370 0.457963890 0.479282950 0.380839010 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) 0.66018105 0.66248645 0.00115525 0.41029884 0.91254911 0.00104867 0.41037708 0.66250251 0.00129100 0.16024907 0.91253257 0.00129103 0.91025900 0.41238778 0.00123087 0.91036349 0.16243910 0.00118576 0.66033958 0.41250647 0.00116837 0.16014563 0.16253606 0.00101275 0.91030844 0.91252914 0.00139702 0.91014043 0.66253979 0.00121097 0.66013540 0.91252659 0.00121895 0.16034847 0.66243326 0.00122767 0.66030998 0.16244484 0.00117287 0.41037617 0.41245933 0.00136119 0.41031210 0.16240957 0.00125040 0.16031965 0.41237768 0.00124475 0.74367854 0.74554795 0.08021516 0.74364311 0.49551303 0.08029001 0.49346741 0.74581762 0.08029033 0.99386502 0.49559383 0.08016942 0.49365845 0.99555886 0.08030022 0.24376843 0.24560735 0.08023708 0.24377803 0.99570527 0.08005756 0.99401279 0.24550989 0.08032354 0.49330434 0.49584537 0.08045389 0.24356884 0.74533611 0.08050044 0.24363139 0.49562325 0.08043818 0.99416605 0.74517692 0.08044586 0.74385682 0.24551667 0.08021701 0.74371321 0.99548330 0.08031629 0.49340518 0.24571608 0.08038059 0.99429267 0.99456019 0.08064642 0.32783706 0.32829720 0.15802408 0.07705943 0.57803347 0.15763252 0.07700457 0.32807267 0.15773650 0.82702643 0.57789441 0.15767281 0.57752412 0.07869056 0.15795844 0.57731931 0.82810526 0.15788401 0.32727470 0.07825364 0.15781843 0.82702651 0.82883298 0.15781884 0.57739997 0.57772931 0.15813022 0.57799590 0.32826539 0.15803662 0.32741032 0.57824211 0.15826279 0.82688616 0.32831840 0.15811980 0.32731988 0.82841509 0.15789991 0.07698019 0.07825780 0.15781313 0.07834211 0.82654319 0.15897691 0.82729350 0.07844261 0.15797077 0.41365198 0.40852230 0.23697234 0.41161155 0.16001581 0.23688235 0.16072349 0.40710821 0.23536855 0.66105022 0.16081183 0.23751746 0.16126794 0.65910295 0.23695223 0.90972772 0.91189208 0.23703424 0.90810181 0.66168972 0.23579529 0.66029027 0.91136043 0.23685899 0.16104138 0.15988580 0.23684632 0.91005711 0.41057613 0.23693609 0.91070481 0.16085536 0.23694929 0.66129120 0.41017501 0.23810026 0.41111263 0.91037634 0.23684968 0.41195696 0.66046862 0.23718732 0.16141953 0.91136875 0.23696577 0.66066665 0.66053530 0.23693806 0.60260845 0.33966793 0.32629689 0.45328735 0.56090951 0.30779515 0.24505710 0.50409180 0.32720804 0.11785404 0.65550630 0.32643001 0.42668972 0.59630353 0.34087013 0.15558851 0.56530016 0.31103512 0.59747761 0.34321565 0.36058213 0.34298745 0.44913094 0.38206537 0.45796389 0.47928295 0.38083901 position of ions in cartesian coordinates (Angst): 10.99182025 6.36088763 0.03356280 9.60761108 8.76187330 0.03046639 8.22235796 6.36104183 0.03750666 6.83524292 8.76171450 0.03750754 12.37799995 3.95955619 0.03575974 10.99358068 1.55966490 0.03444919 9.60782660 3.96069580 0.03394397 2.67652873 1.56059586 0.02942283 15.15105618 8.76168156 0.04058680 13.76339027 6.36139977 0.03518160 12.37739889 8.76165708 0.03541344 5.44993220 6.36037692 0.03566678 8.22129455 1.55972001 0.03407470 6.83624627 3.96024318 0.03954585 5.44939786 1.55938136 0.03632714 4.06344234 3.95945922 0.03616299 12.37799565 7.15840562 2.33044392 10.99154703 4.75768629 2.33261849 9.60542510 7.16099487 2.33262779 13.76617992 4.75846209 2.32911506 10.99197095 9.55889442 2.33291512 4.06414770 2.35820786 2.33108075 8.22238365 9.56030018 2.32586526 12.38149068 2.35727209 2.33359262 8.21790875 4.76087726 2.33737960 6.83215573 7.15637163 2.33873199 5.44857873 4.75874457 2.33692319 15.15306852 7.15484317 2.33714631 9.60807436 2.35733719 2.33049767 13.76388389 9.55816893 2.33338199 6.83244781 2.35925183 2.33525006 16.53691577 9.54930566 2.34297306 5.45459505 3.15215745 4.59098076 4.05864912 5.55000928 4.57960500 2.67239596 3.15000161 4.58262587 12.37268643 5.54867409 4.58077552 6.83916853 0.75555026 4.58907376 10.99123995 7.95108262 4.58691139 4.06225651 0.75135516 4.58500614 13.76375247 7.95806985 4.58501805 9.60418793 5.54708888 4.59406439 8.22790444 3.15185202 4.59134508 6.83542067 5.55201255 4.59791587 10.98761940 3.15236100 4.59376166 8.22123911 7.95405747 4.58737333 1.28728969 0.75139510 4.58485216 5.45047101 7.93608435 4.61866278 9.60696186 0.75316956 4.58943198 6.85074012 3.92244165 6.88461818 5.45053504 1.53639759 6.88200376 4.03870863 3.90886421 6.83802422 8.22044901 1.54404061 6.90045524 5.44166487 6.32840083 6.88403394 15.14108629 8.75556481 6.88641653 13.73607598 6.35323779 6.85042204 12.37265137 8.75046015 6.88132509 2.67176824 1.53514929 6.88095700 12.36571883 3.94216157 6.88356503 10.98858548 1.54445856 6.88394853 9.60545279 3.93831020 6.91738698 9.60458885 8.74101138 6.88105462 8.22859917 6.34151336 6.89086387 6.84176811 8.75054004 6.88442731 10.98638795 6.34215359 6.88362227 8.56399069 3.26133392 9.47971186 8.13492417 5.38559296 8.94219168 5.51133041 4.84005566 9.50618297 4.94040151 6.29386746 9.48357932 8.03624389 5.72542992 9.90309964 4.85870663 5.42774994 9.03632062 8.52677219 3.29539748 10.47578080 6.29240156 4.31234697 11.09992075 7.73427983 4.60185259 11.06429203 -------------------------------------------------------------------------------------------------------- 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 4608 (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) : 0.4227414E+04 (-0.2539284E+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] -14312.126273 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 = 1353.66433497 Ewald energy TEWEN = 355109.08393601 -Hartree energ DENC = -405596.21260916 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.16218447 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00267324 eigenvalues EBANDS = 2472.91083087 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4227.41390742 eV energy without entropy = 4227.41123418 energy(sigma->0) = 4227.41301634 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11024 total energy-change (2. order) :-0.4332676E+04 (-0.3929147E+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] -14312.126273 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 = 1353.66433497 Ewald energy TEWEN = 355109.08393601 -Hartree energ DENC = -405596.21260916 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.16218447 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00024658 eigenvalues EBANDS = -1859.76295492 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -105.26230503 eV energy without entropy = -105.26255161 energy(sigma->0) = -105.26238722 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10232 total energy-change (2. order) :-0.3211784E+03 (-0.3006781E+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] -14312.126273 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 = 1353.66433497 Ewald energy TEWEN = 355109.08393601 -Hartree energ DENC = -405596.21260916 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.16218447 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00557411 eigenvalues EBANDS = -2180.94663652 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.44065910 eV energy without entropy = -426.44623322 energy(sigma->0) = -426.44251714 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10936 total energy-change (2. order) :-0.8518025E+01 (-0.8405262E+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] -14312.126273 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 = 1353.66433497 Ewald energy TEWEN = 355109.08393601 -Hartree energ DENC = -405596.21260916 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.16218447 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01087566 eigenvalues EBANDS = -2189.46996318 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.95868422 eV energy without entropy = -434.96955987 energy(sigma->0) = -434.96230944 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10992 total energy-change (2. order) :-0.2916231E+00 (-0.2907378E+00) number of electron 674.0000009 magnetization 69.7872312 augmentation part 188.7017314 magnetization 54.6202015 DIPCOR: dipole corrections for dipol direction 3 min pos 232, dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem Tr[quadrupol] -14312.126273 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) = 0.99467E+01 rms(broyden)= 0.99463E+01 rms(prec ) = 0.10014E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66433497 Ewald energy TEWEN = 355109.08393601 -Hartree energ DENC = -405596.21260916 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.16218447 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01075246 eigenvalues EBANDS = -2189.76146309 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.25030733 eV energy without entropy = -435.26105978 energy(sigma->0) = -435.25389148 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9727 total energy-change (2. order) : 0.5693225E+02 (-0.1144364E+02) number of electron 674.0000010 magnetization 66.4619389 augmentation part 198.5100605 magnetization 48.0677037 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 0.114899 electrons x Angstroem Tr[quadrupol] -14302.587993 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000386 eV added-field ion interaction -0.079348 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67767E+01 rms(broyden)= 0.67765E+01 rms(prec ) = 0.69671E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0620 1.0620 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.57260305 Ewald energy TEWEN = 355109.08393601 -Hartree energ DENC = -404857.90629774 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 378.28892146 PAW double counting = 52077.37986535 -50368.56260442 entropy T*S EENTRO = 0.00118410 eigenvalues EBANDS = -2789.12630175 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.31806062 eV energy without entropy = -378.31924472 energy(sigma->0) = -378.31845532 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9939 total energy-change (2. order) :-0.1206268E+03 (-0.1603903E+02) number of electron 674.0000010 magnetization 63.3685229 augmentation part 194.4843783 magnetization 52.6396140 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.972907 electrons x Angstroem Tr[quadrupol] -14325.579428 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.027692 eV added-field ion interaction -19.647718 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90269E+01 rms(broyden)= 0.90267E+01 rms(prec ) = 0.10110E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8806 1.4101 0.3511 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.97692799 Ewald energy TEWEN = 355109.08393601 -Hartree energ DENC = -405666.05470660 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.25900967 PAW double counting = 57210.04341274 -55547.25415301 entropy T*S EENTRO = 0.00014011 eigenvalues EBANDS = -2021.95001843 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -498.94481819 eV energy without entropy = -498.94495830 energy(sigma->0) = -498.94486489 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9926 total energy-change (2. order) : 0.1016657E+03 (-0.6205001E+01) number of electron 674.0000010 magnetization 61.8874775 augmentation part 201.0832256 magnetization 46.7627729 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.841099 electrons x Angstroem Tr[quadrupol] -14314.967507 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.020697 eV added-field ion interaction 16.985879 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45265E+01 rms(broyden)= 0.45263E+01 rms(prec ) = 0.56264E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8835 1.7874 0.5656 0.2976 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.61752024 Ewald energy TEWEN = 355109.08393601 -Hartree energ DENC = -405092.20187128 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.18092199 PAW double counting = 60400.54364979 -58772.54443046 entropy T*S EENTRO = 0.00152868 eigenvalues EBANDS = -2500.91099128 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.27910300 eV energy without entropy = -397.28063167 energy(sigma->0) = -397.27961256 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10221 total energy-change (2. order) :-0.1185959E+03 (-0.4813107E+01) number of electron 674.0000010 magnetization 59.5100057 augmentation part 197.4010551 magnetization 47.1068014 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -3.210789 electrons x Angstroem Tr[quadrupol] -14307.068027 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.301600 eV added-field ion interaction -45.681788 eV (added to PSCEN) Broyden mixing: rms(total) = 0.88775E+01 rms(broyden)= 0.88772E+01 rms(prec ) = 0.12390E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8426 2.1971 0.7459 0.3047 0.1226 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1307.66894897 Ewald energy TEWEN = 355109.08393601 -Hartree energ DENC = -404969.18069063 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.16976002 PAW double counting = 61168.08829304 -59545.17810583 entropy T*S EENTRO = 0.00075877 eigenvalues EBANDS = -2673.47851178 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -515.87497813 eV energy without entropy = -515.87573690 energy(sigma->0) = -515.87523105 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10543 total energy-change (2. order) : 0.1251431E+03 (-0.4366060E+01) number of electron 674.0000010 magnetization 57.9321090 augmentation part 201.4697011 magnetization 40.8497572 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 0.931524 electrons x Angstroem Tr[quadrupol] -14315.206585 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.025386 eV added-field ion interaction 4.915354 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40311E+01 rms(broyden)= 0.40308E+01 rms(prec ) = 0.44148E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7580 2.2923 0.7513 0.3859 0.2547 0.1060 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.54230608 Ewald energy TEWEN = 355109.08393601 -Hartree energ DENC = -405114.00408160 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.01637632 PAW double counting = 62323.14602423 -60710.84822313 entropy T*S EENTRO = 0.00097479 eigenvalues EBANDS = -2447.61983063 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.73188461 eV energy without entropy = -390.73285940 energy(sigma->0) = -390.73220954 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9783 total energy-change (2. order) : 0.1778949E+02 (-0.8136692E+00) number of electron 674.0000010 magnetization 56.9921934 augmentation part 201.5012720 magnetization 40.2731278 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 0.254208 electrons x Angstroem Tr[quadrupol] -14314.528150 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001891 eV added-field ion interaction 0.582911 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18039E+01 rms(broyden)= 0.18038E+01 rms(prec ) = 0.19018E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7273 1.9753 0.8115 0.8115 0.3664 0.2920 0.1072 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.23335768 Ewald energy TEWEN = 355109.08393601 -Hartree energ DENC = -405119.79176748 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.65384016 PAW double counting = 62664.41851984 -61053.56729998 entropy T*S EENTRO = -0.01273786 eigenvalues EBANDS = -2417.91087803 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.94239635 eV energy without entropy = -372.92965849 energy(sigma->0) = -372.93815039 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10186 total energy-change (2. order) :-0.4852025E+01 (-0.5012833E+00) number of electron 674.0000010 magnetization 56.0630835 augmentation part 200.9922227 magnetization 39.4892723 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 -0.034394 electrons x Angstroem Tr[quadrupol] -14313.566794 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000035 eV added-field ion interaction 0.023752 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12396E+01 rms(broyden)= 0.12395E+01 rms(prec ) = 0.13193E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6963 1.9326 0.8549 0.8549 0.5109 0.3069 0.3069 0.1074 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.67605559 Ewald energy TEWEN = 355109.08393601 -Hartree energ DENC = -405119.81758740 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.20004459 PAW double counting = 61951.48822994 -60331.38132760 entropy T*S EENTRO = -0.00379400 eigenvalues EBANDS = -2427.99061191 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.79442147 eV energy without entropy = -377.79062747 energy(sigma->0) = -377.79315681 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10206 total energy-change (2. order) :-0.2822538E+01 (-0.1489157E+00) number of electron 674.0000010 magnetization 53.8150151 augmentation part 200.8241987 magnetization 37.5054949 DIPCOR: dipole corrections for dipol direction 3 min pos 241, dipolmoment 0.000000 0.000000 -0.039745 electrons x Angstroem Tr[quadrupol] -14313.742905 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000046 eV added-field ion interaction 0.264619 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11751E+01 rms(broyden)= 0.11751E+01 rms(prec ) = 0.12429E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7036 1.9661 0.9652 0.9652 0.7185 0.1073 0.3279 0.3279 0.2501 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.91691010 Ewald energy TEWEN = 355109.08393601 -Hartree energ DENC = -405136.48999588 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.08046112 PAW double counting = 61910.72665613 -60289.45110536 entropy T*S EENTRO = -0.00092046 eigenvalues EBANDS = -2413.43353473 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.61695976 eV energy without entropy = -380.61603931 energy(sigma->0) = -380.61665294 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10204 total energy-change (2. order) :-0.3235150E+01 (-0.8955781E-01) number of electron 674.0000010 magnetization 51.3686015 augmentation part 200.5921827 magnetization 35.3571876 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -0.007528 electrons x Angstroem Tr[quadrupol] -14314.918004 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction -0.039722 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10032E+01 rms(broyden)= 0.10032E+01 rms(prec ) = 0.10433E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7377 2.0914 1.0720 1.0720 0.9126 0.5214 0.1073 0.3486 0.2897 0.2242 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.61261363 Ewald energy TEWEN = 355109.08393601 -Hartree energ DENC = -405179.98059830 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.78530687 PAW double counting = 61976.60112658 -60354.79959393 entropy T*S EENTRO = -0.00746404 eigenvalues EBANDS = -2371.09807016 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.85211004 eV energy without entropy = -383.84464599 energy(sigma->0) = -383.84962202 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10306 total energy-change (2. order) :-0.3249055E+01 (-0.6632855E-01) number of electron 674.0000010 magnetization 48.9502237 augmentation part 200.4219983 magnetization 33.1445775 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 0.040130 electrons x Angstroem Tr[quadrupol] -14315.960125 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000047 eV added-field ion interaction 0.211754 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87702E+00 rms(broyden)= 0.87700E+00 rms(prec ) = 0.94151E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7242 2.1481 1.1194 1.1194 0.9897 0.5660 0.1073 0.3684 0.3055 0.3055 0.2130 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.86404490 Ewald energy TEWEN = 355109.08393601 -Hartree energ DENC = -405219.05664986 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.51452939 PAW double counting = 62039.85175742 -60418.20443839 entropy T*S EENTRO = -0.00513891 eigenvalues EBANDS = -2333.09983925 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.10116538 eV energy without entropy = -387.09602647 energy(sigma->0) = -387.09945241 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10621 total energy-change (2. order) :-0.3023370E+01 (-0.6356962E-01) number of electron 674.0000010 magnetization 44.6713380 augmentation part 200.3067455 magnetization 29.2571303 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.045990 electrons x Angstroem Tr[quadrupol] -14316.693777 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000062 eV added-field ion interaction 0.379889 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67604E+00 rms(broyden)= 0.67602E+00 rms(prec ) = 0.71437E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7743 1.9329 1.9329 1.1007 0.8239 0.8239 0.6634 0.1073 0.3438 0.2969 0.2789 0.2130 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.03216478 Ewald energy TEWEN = 355109.08393601 -Hartree energ DENC = -405244.91476615 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.52860601 PAW double counting = 62032.30037454 -60410.69617990 entropy T*S EENTRO = -0.00785599 eigenvalues EBANDS = -2308.40144794 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.12453533 eV energy without entropy = -390.11667934 energy(sigma->0) = -390.12191666 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12065 total energy-change (2. order) :-0.5806665E+01 (-0.2046104E+00) number of electron 674.0000010 magnetization 40.2604580 augmentation part 200.1633876 magnetization 26.1481801 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 -0.026506 electrons x Angstroem Tr[quadrupol] -14317.452273 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000021 eV added-field ion interaction 0.018305 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71709E+00 rms(broyden)= 0.71707E+00 rms(prec ) = 0.76537E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8253 2.4483 2.4483 0.9984 0.8746 0.8746 0.6882 0.1073 0.3537 0.3200 0.3200 0.2574 0.2127 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.67062176 Ewald energy TEWEN = 355109.08393601 -Hartree energ DENC = -405269.60131332 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.18435028 PAW double counting = 61872.72465355 -60249.95735894 entropy T*S EENTRO = -0.01113107 eigenvalues EBANDS = -2286.97559205 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -395.93120045 eV energy without entropy = -395.92006939 energy(sigma->0) = -395.92749010 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12043 total energy-change (2. order) :-0.4549334E+01 (-0.1994399E+00) number of electron 674.0000010 magnetization 37.4798808 augmentation part 200.1137256 magnetization 24.9275728 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.099019 electrons x Angstroem Tr[quadrupol] -14317.642641 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000287 eV added-field ion interaction -2.885994 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68338E+00 rms(broyden)= 0.68337E+00 rms(prec ) = 0.77193E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8181 2.5969 2.5969 0.9024 0.9024 0.8366 0.8366 0.1073 0.3933 0.3933 0.3002 0.3002 0.2577 0.2117 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.76605725 Ewald energy TEWEN = 355109.08393601 -Hartree energ DENC = -405278.27793064 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.60009420 PAW double counting = 61681.75173925 -60057.38572189 entropy T*S EENTRO = -0.01634877 eigenvalues EBANDS = -2278.95299273 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.48053402 eV energy without entropy = -400.46418525 energy(sigma->0) = -400.47508443 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11325 total energy-change (2. order) :-0.2839435E+01 (-0.8553885E-01) number of electron 674.0000010 magnetization 34.5642994 augmentation part 200.1135493 magnetization 23.2661022 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.101088 electrons x Angstroem Tr[quadrupol] -14317.631367 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000299 eV added-field ion interaction -4.454351 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64695E+00 rms(broyden)= 0.64694E+00 rms(prec ) = 0.70622E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8104 2.8300 2.5984 0.9742 0.9742 0.7746 0.7746 0.4750 0.4750 0.1073 0.3057 0.3057 0.2989 0.2120 0.2399 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.19768791 Ewald energy TEWEN = 355109.08393601 -Hartree energ DENC = -405273.03825148 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.63314574 PAW double counting = 61608.23493327 -59983.26102344 entropy T*S EENTRO = -0.02136078 eigenvalues EBANDS = -2284.09966973 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.31996918 eV energy without entropy = -403.29860840 energy(sigma->0) = -403.31284892 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11549 total energy-change (2. order) :-0.2419811E+01 (-0.7398939E-01) number of electron 674.0000010 magnetization 29.8159365 augmentation part 200.0828191 magnetization 19.6677778 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.086865 electrons x Angstroem Tr[quadrupol] -14317.692795 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000221 eV added-field ion interaction -3.827606 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57652E+00 rms(broyden)= 0.57652E+00 rms(prec ) = 0.61805E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8856 3.9347 2.2943 1.1936 1.1936 0.7536 0.7536 0.7228 0.6820 0.1073 0.3525 0.3136 0.3136 0.2569 0.2131 0.1993 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.82451124 Ewald energy TEWEN = 355109.08393601 -Hartree energ DENC = -405266.65738767 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.82451671 PAW double counting = 61577.45415130 -59952.40733711 entropy T*S EENTRO = -0.01296732 eigenvalues EBANDS = -2291.79983703 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.73978057 eV energy without entropy = -405.72681325 energy(sigma->0) = -405.73545813 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12427 total energy-change (2. order) :-0.3209400E+01 (-0.1308306E+00) number of electron 674.0000010 magnetization 23.6609555 augmentation part 200.0458918 magnetization 15.0366322 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.084854 electrons x Angstroem Tr[quadrupol] -14317.733010 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000211 eV added-field ion interaction -3.992158 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49870E+00 rms(broyden)= 0.49869E+00 rms(prec ) = 0.55665E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0638 6.7385 2.1259 1.4210 1.4210 0.8423 0.8423 0.8347 0.5332 0.5332 0.1073 0.3333 0.3333 0.2896 0.2590 0.2117 0.1944 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.65996947 Ewald energy TEWEN = 355109.08393601 -Hartree energ DENC = -405255.36150740 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.12625782 PAW double counting = 61593.87128902 -59969.63982261 entropy T*S EENTRO = -0.01553024 eigenvalues EBANDS = -2302.62440586 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.94918049 eV energy without entropy = -408.93365025 energy(sigma->0) = -408.94400374 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12908 total energy-change (2. order) :-0.3139542E+01 (-0.1647988E+00) number of electron 674.0000010 magnetization 21.2159482 augmentation part 200.0488668 magnetization 15.4989412 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.048290 electrons x Angstroem Tr[quadrupol] -14317.663878 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000068 eV added-field ion interaction -1.983775 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58002E+00 rms(broyden)= 0.58000E+00 rms(prec ) = 0.62481E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0692 7.4791 2.1354 1.4970 1.4970 0.8695 0.8695 0.8036 0.5543 0.5543 0.1073 0.3379 0.3379 0.2820 0.2639 0.2106 0.2021 0.1754 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.66849445 Ewald energy TEWEN = 355109.08393601 -Hartree energ DENC = -405230.98320560 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.35382285 PAW double counting = 61598.23694753 -59974.95212931 entropy T*S EENTRO = -0.02980715 eigenvalues EBANDS = -2328.41741469 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.08872261 eV energy without entropy = -412.05891546 energy(sigma->0) = -412.07878689 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10808 total energy-change (2. order) :-0.1308441E+01 (-0.2095582E-01) number of electron 674.0000010 magnetization 21.2934924 augmentation part 200.0515980 magnetization 16.7936823 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.028368 electrons x Angstroem Tr[quadrupol] -14317.397279 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000024 eV added-field ion interaction -1.080737 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57049E+00 rms(broyden)= 0.57048E+00 rms(prec ) = 0.60866E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0135 7.3705 2.1236 1.4802 1.4802 0.8604 0.8604 0.8089 0.5598 0.5598 0.1073 0.3390 0.3390 0.2806 0.2678 0.2127 0.2265 0.1900 0.1766 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.57157727 Ewald energy TEWEN = 355109.08393601 -Hartree energ DENC = -405214.03473297 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.02297415 PAW double counting = 61577.08412720 -59953.98248754 entropy T*S EENTRO = -0.02435369 eigenvalues EBANDS = -2346.06883712 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.39716337 eV energy without entropy = -413.37280968 energy(sigma->0) = -413.38904547 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10753 total energy-change (2. order) :-0.1887093E+00 (-0.2049560E-02) number of electron 674.0000010 magnetization 21.7754006 augmentation part 200.0557336 magnetization 17.2374567 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.028843 electrons x Angstroem Tr[quadrupol] -14317.398385 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000024 eV added-field ion interaction -1.098819 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56902E+00 rms(broyden)= 0.56902E+00 rms(prec ) = 0.60709E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9735 7.3605 2.1316 1.4771 1.4771 0.8592 0.8592 0.8099 0.5596 0.5596 0.3326 0.3396 0.3396 0.1073 0.2784 0.2696 0.2132 0.2225 0.1886 0.1103 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.55349406 Ewald energy TEWEN = 355109.08393601 -Hartree energ DENC = -405214.59657940 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.83636375 PAW double counting = 61577.90091036 -59954.80125828 entropy T*S EENTRO = -0.02480037 eigenvalues EBANDS = -2345.48857213 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.58587268 eV energy without entropy = -413.56107231 energy(sigma->0) = -413.57760589 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10178 total energy-change (2. order) : 0.1005078E+00 (-0.9077210E-03) number of electron 674.0000010 magnetization 21.2079187 augmentation part 200.0486371 magnetization 16.4267227 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.025402 electrons x Angstroem Tr[quadrupol] -14317.454232 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000019 eV added-field ion interaction -0.967727 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55889E+00 rms(broyden)= 0.55889E+00 rms(prec ) = 0.58986E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9689 7.4867 2.1201 1.4704 1.4704 0.8552 0.8552 0.8233 0.4962 0.4962 0.5642 0.5642 0.1073 0.3410 0.3410 0.2766 0.2766 0.2375 0.2126 0.1916 0.1916 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.68459184 Ewald energy TEWEN = 355109.08393601 -Hartree energ DENC = -405217.43977779 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.93822447 PAW double counting = 61572.55775149 -59949.35117555 entropy T*S EENTRO = -0.02722030 eigenvalues EBANDS = -2342.88232833 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.48536484 eV energy without entropy = -413.45814454 energy(sigma->0) = -413.47629141 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10339 total energy-change (2. order) :-0.4193815E-01 (-0.6598456E-03) number of electron 674.0000010 magnetization 21.4426628 augmentation part 200.0562086 magnetization 16.9220011 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.027172 electrons x Angstroem Tr[quadrupol] -14317.443578 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000022 eV added-field ion interaction -1.035151 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55804E+00 rms(broyden)= 0.55804E+00 rms(prec ) = 0.58701E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9508 7.3276 2.1183 1.4775 1.4775 0.9171 0.8575 0.8575 0.8125 0.5680 0.5680 0.3939 0.3939 0.1073 0.3413 0.3413 0.2795 0.2795 0.2466 0.2123 0.1946 0.1946 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.61716498 Ewald energy TEWEN = 355109.08393601 -Hartree energ DENC = -405216.11338677 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.89714124 PAW double counting = 61577.46184178 -59954.28855752 entropy T*S EENTRO = -0.02525726 eigenvalues EBANDS = -2344.11081876 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.52730299 eV energy without entropy = -413.50204573 energy(sigma->0) = -413.51888390 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10273 total energy-change (2. order) : 0.1322103E-01 (-0.1412943E-03) number of electron 674.0000010 magnetization 24.5412962 augmentation part 200.0562057 magnetization 19.9016031 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.026977 electrons x Angstroem Tr[quadrupol] -14317.453460 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000021 eV added-field ion interaction -1.027717 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55826E+00 rms(broyden)= 0.55826E+00 rms(prec ) = 0.58772E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0184 7.0392 2.7650 2.0684 1.4887 1.4887 0.8542 0.8542 0.8411 0.6697 0.6697 0.5900 0.5900 0.1073 0.3466 0.3466 0.2889 0.2889 0.2571 0.2571 0.2120 0.1904 0.1904 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.62459982 Ewald energy TEWEN = 355109.08393601 -Hartree energ DENC = -405216.75157152 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.91270155 PAW double counting = 61577.21702204 -59954.04319067 entropy T*S EENTRO = -0.02623040 eigenvalues EBANDS = -2343.48198212 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.51408196 eV energy without entropy = -413.48785157 energy(sigma->0) = -413.50533850 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15786 total energy-change (2. order) : 0.1809615E+00 (-0.7297151E-02) number of electron 674.0000010 magnetization 28.3773373 augmentation part 200.0546415 magnetization 21.9252197 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.023951 electrons x Angstroem Tr[quadrupol] -14317.532836 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000017 eV added-field ion interaction -0.912463 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51595E+00 rms(broyden)= 0.51594E+00 rms(prec ) = 0.53895E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0940 7.0065 4.9289 1.9904 1.5157 1.5157 0.8420 0.8420 0.8125 0.8125 0.8683 0.6020 0.6020 0.1073 0.3599 0.3599 0.3145 0.3145 0.2819 0.2581 0.2320 0.2119 0.1917 0.1917 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.73985769 Ewald energy TEWEN = 355109.08393601 -Hartree energ DENC = -405222.16370277 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.22248355 PAW double counting = 61582.73385287 -59959.55650570 entropy T*S EENTRO = -0.02891059 eigenvalues EBANDS = -2338.31476484 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.33312046 eV energy without entropy = -413.30420987 energy(sigma->0) = -413.32348360 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16581 total energy-change (2. order) : 0.2836171E+00 (-0.1122376E-01) number of electron 674.0000010 magnetization 33.5727088 augmentation part 200.0577348 magnetization 25.0949058 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.015234 electrons x Angstroem Tr[quadrupol] -14317.493883 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000007 eV added-field ion interaction -0.580346 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50101E+00 rms(broyden)= 0.50100E+00 rms(prec ) = 0.51389E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2021 7.8589 7.1226 1.8706 1.6067 1.6067 0.9722 0.9722 0.7990 0.7990 0.8163 0.5968 0.5968 0.5265 0.1073 0.3745 0.3222 0.3222 0.2845 0.2660 0.2521 0.2120 0.1927 0.1927 0.1794 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.07198502 Ewald energy TEWEN = 355109.08393601 -Hartree energ DENC = -405221.76882180 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.77872883 PAW double counting = 61591.62545795 -59968.52259238 entropy T*S EENTRO = -0.01118439 eigenvalues EBANDS = -2339.25764587 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.04950333 eV energy without entropy = -413.03831894 energy(sigma->0) = -413.04577520 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16826 total energy-change (2. order) : 0.9427565E+00 (-0.1425483E-01) number of electron 674.0000010 magnetization 30.7412820 augmentation part 200.0634349 magnetization 20.7994604 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.004675 electrons x Angstroem Tr[quadrupol] -14317.233410 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction -0.178089 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67725E+00 rms(broyden)= 0.67724E+00 rms(prec ) = 0.68385E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1295 7.3762 6.8903 1.9209 1.5736 1.5736 0.9493 0.9493 0.7891 0.7891 0.8224 0.6189 0.6189 0.5258 0.1073 0.3689 0.3216 0.3216 0.2871 0.2643 0.2527 0.2120 0.1924 0.1924 0.1802 0.1395 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.47424824 Ewald energy TEWEN = 355109.08393601 -Hartree energ DENC = -405212.83690256 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.09941522 PAW double counting = 61616.36183984 -59993.62242976 entropy T*S EENTRO = -0.00401266 eigenvalues EBANDS = -2348.61347449 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.10674685 eV energy without entropy = -412.10273419 energy(sigma->0) = -412.10540929 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13818 total energy-change (2. order) :-0.1000729E+01 (-0.2770902E-02) number of electron 674.0000010 magnetization 19.2289030 augmentation part 200.0632292 magnetization 9.8960677 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.002863 electrons x Angstroem Tr[quadrupol] -14317.284898 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.109067 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56626E+00 rms(broyden)= 0.56626E+00 rms(prec ) = 0.57219E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1115 9.8858 2.3456 2.3456 2.0482 1.5810 1.5810 0.9204 0.9204 0.8239 0.8239 0.6936 0.6936 0.5938 0.5938 0.1073 0.3856 0.3405 0.3405 0.2958 0.2958 0.2573 0.2514 0.2119 0.1912 0.1912 0.1810 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.54327004 Ewald energy TEWEN = 355109.08393601 -Hartree energ DENC = -405212.98398722 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.92823563 PAW double counting = 61600.13938444 -59977.21292644 entropy T*S EENTRO = -0.01011305 eigenvalues EBANDS = -2348.54590851 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.10747579 eV energy without entropy = -413.09736274 energy(sigma->0) = -413.10410478 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17742 total energy-change (2. order) :-0.9266610E+00 (-0.4686746E-01) number of electron 674.0000010 magnetization 11.7178870 augmentation part 200.0406367 magnetization 7.2805020 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.035078 electrons x Angstroem Tr[quadrupol] -14316.712033 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000036 eV added-field ion interaction 1.336371 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55964E+00 rms(broyden)= 0.55960E+00 rms(prec ) = 0.56403E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2795 13.9054 2.7928 2.7928 2.0111 1.6856 1.6856 1.0141 1.0141 0.8338 0.8338 0.6229 0.6229 0.6015 0.6015 0.5410 0.1073 0.3503 0.3503 0.3049 0.3049 0.2875 0.2582 0.2498 0.2120 0.1915 0.1915 0.1803 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.98867314 Ewald energy TEWEN = 355109.08393601 -Hartree energ DENC = -405181.88636903 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.39448056 PAW double counting = 61537.18861637 -59914.11038356 entropy T*S EENTRO = -0.02710307 eigenvalues EBANDS = -2380.61662056 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.03413683 eV energy without entropy = -414.00703375 energy(sigma->0) = -414.02510247 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17191 total energy-change (2. order) :-0.7512293E+00 (-0.2323049E-01) number of electron 674.0000010 magnetization 6.4095045 augmentation part 200.0600946 magnetization 4.7148923 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.072782 electrons x Angstroem Tr[quadrupol] -14315.846887 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000155 eV added-field ion interaction 2.121283 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48029E+00 rms(broyden)= 0.48026E+00 rms(prec ) = 0.48589E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3225 16.0232 2.8328 2.8328 2.0108 1.6813 1.6813 1.0491 1.0491 0.8226 0.8226 0.5999 0.5999 0.6058 0.6058 0.5510 0.1073 0.3602 0.3602 0.3127 0.3127 0.2798 0.2643 0.2452 0.2452 0.2120 0.1912 0.1912 0.1808 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.77346579 Ewald energy TEWEN = 355109.08393601 -Hartree energ DENC = -405146.03751836 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.28415188 PAW double counting = 61528.83982372 -59906.45216568 entropy T*S EENTRO = 0.01360427 eigenvalues EBANDS = -2416.24129710 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.78536614 eV energy without entropy = -414.79897042 energy(sigma->0) = -414.78990090 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15833 total energy-change (2. order) :-0.9134619E+00 (-0.8956082E-02) number of electron 674.0000010 magnetization 5.9116252 augmentation part 200.1088976 magnetization 4.8782397 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.093600 electrons x Angstroem Tr[quadrupol] -14315.273959 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000256 eV added-field ion interaction 2.448781 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26110E+00 rms(broyden)= 0.26109E+00 rms(prec ) = 0.27227E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2826 16.0902 2.8424 2.8424 2.0069 1.6701 1.6701 1.0492 1.0492 0.8207 0.8207 0.5974 0.5974 0.6023 0.6023 0.5472 0.1073 0.3583 0.3583 0.3099 0.3099 0.2812 0.2608 0.2485 0.2120 0.1920 0.1920 0.1795 0.1884 0.1884 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.10086279 Ewald energy TEWEN = 355109.08393601 -Hartree energ DENC = -405121.50268609 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.16940853 PAW double counting = 61517.11553817 -59895.09479743 entropy T*S EENTRO = 0.01121159 eigenvalues EBANDS = -2440.53293496 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.69882807 eV energy without entropy = -415.71003967 energy(sigma->0) = -415.70256527 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11032 total energy-change (2. order) :-0.8701344E-01 (-0.3910755E-03) number of electron 674.0000010 magnetization 5.9306695 augmentation part 200.1159391 magnetization 4.9951730 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.093875 electrons x Angstroem Tr[quadrupol] -14315.144906 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000258 eV added-field ion interaction 2.175876 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22778E+00 rms(broyden)= 0.22778E+00 rms(prec ) = 0.23741E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2731 16.1553 2.9065 2.9065 1.9688 1.6632 1.6632 1.0513 1.0513 0.8055 0.8055 0.6185 0.6185 0.5133 0.5133 0.5919 0.5919 0.5499 0.1073 0.3523 0.3523 0.3082 0.3082 0.2876 0.2583 0.2496 0.2120 0.2208 0.1913 0.1913 0.1805 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.82795570 Ewald energy TEWEN = 355109.08393601 -Hartree energ DENC = -405117.46582573 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.06537282 PAW double counting = 61521.11758266 -59899.12555662 entropy T*S EENTRO = 0.00897723 eigenvalues EBANDS = -2444.24891688 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.78584151 eV energy without entropy = -415.79481874 energy(sigma->0) = -415.78883392 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11154 total energy-change (2. order) :-0.6096219E-01 (-0.4861608E-03) number of electron 674.0000010 magnetization 4.3407071 augmentation part 200.1200455 magnetization 3.4352146 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.092609 electrons x Angstroem Tr[quadrupol] -14314.989443 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000251 eV added-field ion interaction 2.146538 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21707E+00 rms(broyden)= 0.21707E+00 rms(prec ) = 0.22853E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3645 18.3632 2.9602 2.9602 2.0169 2.0169 1.4784 1.3819 1.3819 0.8588 0.8588 0.7674 0.7674 0.6077 0.6077 0.6313 0.5759 0.5759 0.1073 0.3594 0.3594 0.3245 0.3136 0.2892 0.2784 0.2559 0.2514 0.2120 0.1914 0.1914 0.1806 0.1733 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.79862510 Ewald energy TEWEN = 355109.08393601 -Hartree energ DENC = -405112.45739976 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.99344696 PAW double counting = 61534.94524358 -59913.01771993 entropy T*S EENTRO = 0.00879541 eigenvalues EBANDS = -2449.15236439 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.84680370 eV energy without entropy = -415.85559911 energy(sigma->0) = -415.84973550 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14945 total energy-change (2. order) :-0.3048898E+00 (-0.3425298E-02) number of electron 674.0000010 magnetization 2.2251429 augmentation part 200.1622025 magnetization 1.6925085 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.117135 electrons x Angstroem Tr[quadrupol] -14313.920373 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000401 eV added-field ion interaction 1.666552 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16257E+00 rms(broyden)= 0.16256E+00 rms(prec ) = 0.17887E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4196 20.7469 2.8226 2.8226 2.2665 2.2665 1.3918 1.3918 1.4125 0.9094 0.9094 0.7423 0.7423 0.6100 0.6100 0.6585 0.5993 0.5993 0.4771 0.1073 0.3604 0.3338 0.3338 0.2984 0.2984 0.2638 0.2559 0.2500 0.2120 0.1914 0.1914 0.1805 0.1703 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.31848857 Ewald energy TEWEN = 355109.08393601 -Hartree energ DENC = -405075.64824157 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.45486676 PAW double counting = 61591.42210451 -59970.12859486 entropy T*S EENTRO = 0.00322885 eigenvalues EBANDS = -2484.60811509 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.15169351 eV energy without entropy = -416.15492236 energy(sigma->0) = -416.15276979 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14336 total energy-change (2. order) :-0.9807978E-01 (-0.2514999E-02) number of electron 674.0000010 magnetization 1.1202618 augmentation part 200.2045825 magnetization 1.0267767 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 0.138345 electrons x Angstroem Tr[quadrupol] -14313.158104 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000560 eV added-field ion interaction 0.730002 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13068E+00 rms(broyden)= 0.13068E+00 rms(prec ) = 0.14511E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4357 21.9104 2.7595 2.7595 2.3826 2.3826 1.5067 1.3521 1.3521 0.9917 0.9917 0.7717 0.7717 0.6128 0.6128 0.6609 0.6397 0.6397 0.4951 0.1073 0.3822 0.3490 0.3490 0.3020 0.3020 0.2883 0.2613 0.2512 0.2488 0.2120 0.1914 0.1914 0.1805 0.1697 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.38177965 Ewald energy TEWEN = 355109.08393601 -Hartree energ DENC = -405048.72802124 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.16021634 PAW double counting = 61604.43716500 -59983.48926282 entropy T*S EENTRO = -0.00028034 eigenvalues EBANDS = -2510.04593921 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.24977329 eV energy without entropy = -416.24949295 energy(sigma->0) = -416.24967984 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12617 total energy-change (2. order) :-0.1367638E+00 (-0.9789401E-03) number of electron 674.0000010 magnetization 0.8668881 augmentation part 200.2207248 magnetization 0.9957861 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 0.146635 electrons x Angstroem Tr[quadrupol] -14312.680615 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000629 eV added-field ion interaction 0.336242 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11957E+00 rms(broyden)= 0.11957E+00 rms(prec ) = 0.12924E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4194 22.2285 2.7476 2.7476 2.4395 2.4395 1.5778 1.3544 1.3544 1.0051 1.0051 0.7860 0.7860 0.6094 0.6094 0.6629 0.6524 0.6524 0.4692 0.4692 0.1073 0.3518 0.3518 0.3086 0.3086 0.2876 0.2622 0.2534 0.2534 0.2120 0.2326 0.1914 0.1914 0.1805 0.1693 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.98795020 Ewald energy TEWEN = 355109.08393601 -Hartree energ DENC = -405032.53324024 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.93529058 PAW double counting = 61607.38734361 -59986.45433532 entropy T*S EENTRO = 0.00011365 eigenvalues EBANDS = -2525.74422891 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.38653710 eV energy without entropy = -416.38665075 energy(sigma->0) = -416.38657498 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11622 total energy-change (2. order) :-0.1290501E+00 (-0.5556772E-03) number of electron 674.0000010 magnetization 0.6752311 augmentation part 200.2240772 magnetization 0.8399764 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.172800 electrons x Angstroem Tr[quadrupol] -14312.747513 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000874 eV added-field ion interaction 6.583088 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84028E-01 rms(broyden)= 0.84026E-01 rms(prec ) = 0.86638E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4225 22.5445 2.7307 2.7307 2.7003 2.7003 1.5753 1.3387 1.3387 0.9382 0.9382 0.8357 0.8357 0.9296 0.6012 0.6012 0.6695 0.6695 0.5746 0.5746 0.1073 0.3663 0.3663 0.3230 0.3230 0.2957 0.2957 0.2612 0.2551 0.2492 0.2120 0.1914 0.1914 0.1805 0.1727 0.1681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.23455190 Ewald energy TEWEN = 355109.08393601 -Hartree energ DENC = -405024.74272287 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.78223450 PAW double counting = 61610.73149067 -59989.72700084 entropy T*S EENTRO = 0.00035669 eigenvalues EBANDS = -2539.82906655 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.51558718 eV energy without entropy = -416.51594387 energy(sigma->0) = -416.51570607 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13215 total energy-change (2. order) :-0.2082348E+00 (-0.1870308E-02) number of electron 674.0000010 magnetization 0.2774811 augmentation part 200.2220128 magnetization 0.4672217 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.180268 electrons x Angstroem Tr[quadrupol] -14312.375109 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000951 eV added-field ion interaction 9.556868 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68811E-01 rms(broyden)= 0.68809E-01 rms(prec ) = 0.71364E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4205 23.0892 2.7134 2.7134 2.7507 2.7507 1.4127 1.4127 1.1957 1.1957 1.0132 1.0132 0.8241 0.8241 0.7179 0.7179 0.6036 0.6036 0.5982 0.5251 0.5251 0.1073 0.3711 0.3441 0.3441 0.3010 0.3010 0.2894 0.2628 0.2544 0.2495 0.2120 0.1914 0.1914 0.1805 0.1707 0.1665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.20825489 Ewald energy TEWEN = 355109.08393601 -Hartree energ DENC = -405009.45603272 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.55345727 PAW double counting = 61628.76244209 -60007.61982525 entropy T*S EENTRO = -0.00034629 eigenvalues EBANDS = -2558.20634125 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.72382194 eV energy without entropy = -416.72347565 energy(sigma->0) = -416.72370651 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12224 total energy-change (2. order) :-0.8770366E-01 (-0.1018337E-02) number of electron 674.0000010 magnetization -0.0436102 augmentation part 200.2204339 magnetization 0.1920314 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.177236 electrons x Angstroem Tr[quadrupol] -14312.106804 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000919 eV added-field ion interaction 10.453739 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62347E-01 rms(broyden)= 0.62346E-01 rms(prec ) = 0.63762E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4203 23.4738 2.7105 2.7105 2.5042 2.5042 2.4220 1.4410 1.1696 1.1696 1.0070 1.0070 0.8013 0.8013 0.6043 0.6043 0.7264 0.7264 0.7369 0.5754 0.5754 0.1073 0.3907 0.3553 0.3327 0.3302 0.2997 0.2997 0.2895 0.2612 0.2544 0.2487 0.2120 0.1914 0.1914 0.1805 0.1705 0.1660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.10515802 Ewald energy TEWEN = 355109.08393601 -Hartree energ DENC = -405000.64713366 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.46393867 PAW double counting = 61624.81661850 -60003.49413828 entropy T*S EENTRO = 0.00004185 eigenvalues EBANDS = -2568.09058003 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.81152560 eV energy without entropy = -416.81156745 energy(sigma->0) = -416.81153955 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11856 total energy-change (2. order) :-0.1043359E+00 (-0.8197386E-03) number of electron 674.0000010 magnetization -0.1286710 augmentation part 200.2178074 magnetization 0.1258135 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.166795 electrons x Angstroem Tr[quadrupol] -14311.909404 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000814 eV added-field ion interaction 9.837929 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62145E-01 rms(broyden)= 0.62144E-01 rms(prec ) = 0.64964E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4339 23.6629 2.7185 2.7185 3.1197 2.6748 2.6748 1.3817 1.2614 1.2614 1.0393 1.0393 0.8171 0.8171 0.7687 0.7687 0.6042 0.6042 0.6594 0.5681 0.5681 0.5468 0.1073 0.3691 0.3468 0.3468 0.3044 0.3044 0.2890 0.2725 0.2600 0.2548 0.2484 0.2120 0.1914 0.1914 0.1805 0.1705 0.1660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.48945291 Ewald energy TEWEN = 355109.08393601 -Hartree energ DENC = -404995.70478464 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.38557467 PAW double counting = 61608.36323497 -59986.78687770 entropy T*S EENTRO = 0.00060563 eigenvalues EBANDS = -2572.69763665 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.91586148 eV energy without entropy = -416.91646711 energy(sigma->0) = -416.91606335 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12461 total energy-change (2. order) :-0.3747558E-01 (-0.1126195E-02) number of electron 674.0000010 magnetization 0.0028532 augmentation part 200.2119804 magnetization 0.2193210 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.149646 electrons x Angstroem Tr[quadrupol] -14311.609275 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000655 eV added-field ion interaction 8.379934 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69912E-01 rms(broyden)= 0.69911E-01 rms(prec ) = 0.74505E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4416 23.6651 4.1732 2.7229 2.7229 2.6057 2.6057 1.4438 1.3292 1.3292 1.0739 1.0739 0.8321 0.8321 0.8085 0.8085 0.6044 0.6044 0.6309 0.6309 0.5726 0.5726 0.4110 0.1073 0.3533 0.3533 0.3183 0.3183 0.2945 0.2945 0.2624 0.2557 0.2492 0.2492 0.2120 0.1914 0.1914 0.1805 0.1705 0.1660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.03161700 Ewald energy TEWEN = 355109.08393601 -Hartree energ DENC = -404989.02818055 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.37165826 PAW double counting = 61600.80009511 -59979.02195754 entropy T*S EENTRO = 0.00082749 eigenvalues EBANDS = -2578.14196614 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.95333706 eV energy without entropy = -416.95416455 energy(sigma->0) = -416.95361289 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12517 total energy-change (2. order) :-0.2552412E-01 (-0.1363534E-02) number of electron 674.0000010 magnetization 0.1727868 augmentation part 200.2092627 magnetization 0.3063795 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.134539 electrons x Angstroem Tr[quadrupol] -14311.229753 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000530 eV added-field ion interaction 7.132543 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61995E-01 rms(broyden)= 0.61994E-01 rms(prec ) = 0.66402E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4577 23.5205 5.5559 2.7176 2.7176 2.4277 2.4277 1.9266 1.2942 1.2942 1.1229 1.1229 0.9025 0.9025 0.8111 0.8111 0.6048 0.6048 0.6870 0.6870 0.5521 0.5521 0.5438 0.1073 0.3673 0.3673 0.3325 0.3325 0.3010 0.3010 0.2896 0.2626 0.2541 0.2493 0.2448 0.2120 0.1914 0.1914 0.1805 0.1705 0.1660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.78435098 Ewald energy TEWEN = 355109.08393601 -Hartree energ DENC = -404979.46584498 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.33718943 PAW double counting = 61607.59541085 -59985.80360921 entropy T*S EENTRO = 0.00037259 eigenvalues EBANDS = -2586.46130017 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.97886118 eV energy without entropy = -416.97923378 energy(sigma->0) = -416.97898538 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11834 total energy-change (2. order) :-0.8825563E-01 (-0.6408702E-03) number of electron 674.0000010 magnetization 0.1710929 augmentation part 200.2130843 magnetization 0.2280028 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.127146 electrons x Angstroem Tr[quadrupol] -14310.928925 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000473 eV added-field ion interaction 6.361285 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38299E-01 rms(broyden)= 0.38298E-01 rms(prec ) = 0.41164E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4619 23.4807 6.3869 2.7135 2.7135 2.5520 2.5520 2.1410 1.1575 1.1575 1.2047 1.2047 0.9228 0.9228 0.8109 0.8109 0.8098 0.6049 0.6049 0.5837 0.5486 0.5486 0.5356 0.4664 0.1073 0.3837 0.3474 0.3474 0.3072 0.3072 0.2926 0.2926 0.2120 0.2623 0.2549 0.2489 0.2428 0.1914 0.1914 0.1805 0.1705 0.1660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.01314928 Ewald energy TEWEN = 355109.08393601 -Hartree energ DENC = -404970.40231646 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.20126848 PAW double counting = 61615.55018400 -59993.91974355 entropy T*S EENTRO = -0.00003150 eigenvalues EBANDS = -2594.54419638 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.06711681 eV energy without entropy = -417.06708531 energy(sigma->0) = -417.06710631 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11341 total energy-change (2. order) :-0.8732943E-01 (-0.3378647E-03) number of electron 674.0000010 magnetization 0.0840621 augmentation part 200.2172470 magnetization 0.1137501 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.120458 electrons x Angstroem Tr[quadrupol] -14310.755735 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000425 eV added-field ion interaction 5.667248 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19662E-01 rms(broyden)= 0.19661E-01 rms(prec ) = 0.20646E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4723 23.5326 7.1963 2.7135 2.7135 2.6279 2.6279 2.1474 1.1817 1.1817 1.1966 1.1966 0.9885 0.9885 0.8100 0.8100 0.8172 0.6047 0.6047 0.6685 0.6685 0.5823 0.5823 0.5597 0.1073 0.3959 0.3534 0.3391 0.3391 0.3026 0.3026 0.2937 0.2828 0.2620 0.2544 0.2489 0.2120 0.2417 0.1914 0.1914 0.1805 0.1705 0.1660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.31916113 Ewald energy TEWEN = 355109.08393601 -Hartree energ DENC = -404965.10064526 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.08120368 PAW double counting = 61616.55126894 -59995.03648268 entropy T*S EENTRO = -0.00028615 eigenvalues EBANDS = -2599.00323522 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.15444624 eV energy without entropy = -417.15416009 energy(sigma->0) = -417.15435085 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10643 total energy-change (2. order) :-0.4675927E-01 (-0.9559947E-04) number of electron 674.0000010 magnetization 0.0340736 augmentation part 200.2167464 magnetization 0.0657235 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.111841 electrons x Angstroem Tr[quadrupol] -14310.674739 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000366 eV added-field ion interaction 4.928140 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13617E-01 rms(broyden)= 0.13617E-01 rms(prec ) = 0.14235E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4808 23.6099 8.1279 2.7162 2.7162 2.5794 2.5794 1.9328 1.3949 1.3949 1.1649 1.1649 1.0813 1.0813 0.8091 0.8091 0.7804 0.7804 0.6046 0.6046 0.7257 0.5979 0.5979 0.5444 0.4906 0.1073 0.3593 0.3593 0.3425 0.3323 0.3017 0.3017 0.2916 0.2743 0.2616 0.2546 0.2489 0.2120 0.2408 0.1914 0.1914 0.1805 0.1705 0.1660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.58011139 Ewald energy TEWEN = 355109.08393601 -Hartree energ DENC = -404963.39543922 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.02971821 PAW double counting = 61614.40966697 -59992.91406937 entropy T*S EENTRO = -0.00032594 eigenvalues EBANDS = -2599.94543687 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.20120551 eV energy without entropy = -417.20087957 energy(sigma->0) = -417.20109686 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10806 total energy-change (2. order) :-0.6403259E-01 (-0.6088288E-04) number of electron 674.0000010 magnetization -0.0936563 augmentation part 200.2142504 magnetization -0.0682555 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.102667 electrons x Angstroem Tr[quadrupol] -14310.626551 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000308 eV added-field ion interaction 4.217610 eV (added to PSCEN) Broyden mixing: rms(total) = 0.94108E-02 rms(broyden)= 0.94103E-02 rms(prec ) = 0.99739E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5138 23.7951 9.6208 2.7182 2.7182 2.3377 2.3377 2.2528 2.2528 1.1749 1.1749 1.1924 1.1201 1.1201 0.8126 0.8126 0.8655 0.8655 0.6047 0.6047 0.6796 0.6796 0.5780 0.5780 0.5613 0.1073 0.3816 0.3816 0.3446 0.3446 0.3097 0.3097 0.2938 0.2938 0.2120 0.2654 0.2620 0.2542 0.2488 0.2409 0.1914 0.1914 0.1805 0.1705 0.1660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.86963938 Ewald energy TEWEN = 355109.08393601 -Hartree energ DENC = -404963.10932158 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.97782867 PAW double counting = 61611.38061101 -59989.85988804 entropy T*S EENTRO = -0.00048240 eigenvalues EBANDS = -2599.55819447 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.26523810 eV energy without entropy = -417.26475571 energy(sigma->0) = -417.26507730 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10950 total energy-change (2. order) :-0.6267289E-01 (-0.4545811E-04) number of electron 674.0000010 magnetization -0.1431374 augmentation part 200.2133825 magnetization -0.1050991 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.095039 electrons x Angstroem Tr[quadrupol] -14310.591201 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000264 eV added-field ion interaction 3.620688 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12807E-01 rms(broyden)= 0.12807E-01 rms(prec ) = 0.14360E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5550 23.6323 10.5725 2.7188 2.7188 2.2141 2.2141 2.0273 1.5933 1.2346 1.2346 0.7999 0.7999 0.5806 0.5806 0.7267 0.6842 0.6842 0.6421 0.6421 0.5642 0.4771 0.1136 0.3895 0.3866 0.3549 0.3411 0.1673 0.1719 0.1803 0.1918 0.1918 0.2120 0.3063 0.2970 0.2907 0.2406 0.2481 0.2627 0.2549 0.2571 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.27276149 Ewald energy TEWEN = 355109.08393601 -Hartree energ DENC = -404962.93149683 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.92622900 PAW double counting = 61608.93097226 -59987.39530322 entropy T*S EENTRO = -0.00032303 eigenvalues EBANDS = -2599.16531999 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.32791099 eV energy without entropy = -417.32758796 energy(sigma->0) = -417.32780332 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10536 total energy-change (2. order) :-0.1823442E-01 (-0.1833615E-04) number of electron 674.0000010 magnetization -0.1008360 augmentation part 200.2153740 magnetization -0.0551530 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.089822 electrons x Angstroem Tr[quadrupol] -14310.557794 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000236 eV added-field ion interaction 3.153912 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10181E-01 rms(broyden)= 0.10181E-01 rms(prec ) = 0.10855E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5511 23.5551 11.1925 2.7065 2.7065 2.3796 2.3796 1.8257 1.7022 1.2322 1.2322 0.7982 0.7982 0.8094 0.8094 0.5855 0.5855 0.7348 0.6254 0.6254 0.5521 0.5521 0.1183 0.4014 0.3910 0.3652 0.3571 0.3278 0.1675 0.1721 0.1803 0.1919 0.1919 0.2120 0.3015 0.2962 0.2770 0.2595 0.2565 0.2398 0.2491 0.2491 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.80601419 Ewald energy TEWEN = 355109.08393601 -Hartree energ DENC = -404962.40342359 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.90511114 PAW double counting = 61610.42041755 -59988.91418185 entropy T*S EENTRO = -0.00037376 eigenvalues EBANDS = -2599.19427841 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.34614542 eV energy without entropy = -417.34577165 energy(sigma->0) = -417.34602083 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8784 total energy-change (2. order) :-0.3658600E-02 (-0.6561379E-05) number of electron 674.0000010 magnetization -0.0743855 augmentation part 200.2150859 magnetization -0.0397437 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.084845 electrons x Angstroem Tr[quadrupol] -14310.556833 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000211 eV added-field ion interaction 2.979171 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70464E-02 rms(broyden)= 0.70460E-02 rms(prec ) = 0.81329E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5448 23.5828 11.5694 2.7043 2.7043 2.5780 2.5780 1.6451 1.4838 1.4838 1.0263 1.0263 1.0170 0.8008 0.8008 0.5926 0.5926 0.6603 0.6184 0.6184 0.5589 0.5589 0.5233 0.1157 0.3961 0.3781 0.3584 0.3584 0.1673 0.1715 0.1804 0.1919 0.1919 0.3196 0.3009 0.2979 0.2120 0.2709 0.2610 0.2554 0.2385 0.2484 0.2434 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.63129837 Ewald energy TEWEN = 355109.08393601 -Hartree energ DENC = -404962.72242280 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.90433467 PAW double counting = 61610.79939422 -59989.29406489 entropy T*S EENTRO = -0.00040687 eigenvalues EBANDS = -2598.70250604 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.34980402 eV energy without entropy = -417.34939715 energy(sigma->0) = -417.34966839 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7907 total energy-change (2. order) :-0.2649463E-02 (-0.3846624E-05) number of electron 674.0000010 magnetization -0.0466333 augmentation part 200.2151736 magnetization -0.0212040 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.081520 electrons x Angstroem Tr[quadrupol] -14310.551300 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000194 eV added-field ion interaction 2.619179 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52625E-02 rms(broyden)= 0.52624E-02 rms(prec ) = 0.64417E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5307 23.5508 11.7233 2.6884 2.6884 2.6150 2.6150 1.7752 1.5369 1.5369 1.0323 1.0323 0.8096 0.8096 0.9148 0.6134 0.6134 0.6452 0.6452 0.6593 0.5958 0.5958 0.5256 0.4682 0.1165 0.3955 0.3672 0.3546 0.3546 0.1673 0.1715 0.1804 0.1919 0.1919 0.2120 0.3058 0.3058 0.2962 0.2700 0.2608 0.2555 0.2385 0.2482 0.2433 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.27132181 Ewald energy TEWEN = 355109.08393601 -Hartree energ DENC = -404963.06841040 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.90346886 PAW double counting = 61610.89802443 -59989.39804863 entropy T*S EENTRO = -0.00040702 eigenvalues EBANDS = -2597.99297186 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.35245348 eV energy without entropy = -417.35204646 energy(sigma->0) = -417.35231781 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7070 total energy-change (2. order) :-0.1006942E-02 (-0.1881647E-05) number of electron 674.0000010 magnetization 0.0033731 augmentation part 200.2149649 magnetization 0.0198850 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.079800 electrons x Angstroem Tr[quadrupol] -14310.561264 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000186 eV added-field ion interaction 2.563929 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30224E-02 rms(broyden)= 0.30221E-02 rms(prec ) = 0.33331E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5214 23.4849 11.8861 2.6358 2.6358 2.5764 2.5764 2.1584 1.5624 1.5624 1.0449 1.0449 0.8206 0.8206 0.9099 0.9099 0.6206 0.6206 0.6691 0.6691 0.6154 0.5725 0.5725 0.5261 0.1010 0.4007 0.3655 0.3641 0.3641 0.1670 0.1706 0.1804 0.1919 0.1919 0.2120 0.3263 0.3021 0.2982 0.2982 0.2368 0.2427 0.2481 0.2556 0.2608 0.2678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.21608011 Ewald energy TEWEN = 355109.08393601 -Hartree energ DENC = -404963.53240720 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.90467748 PAW double counting = 61610.89838234 -59989.40148256 entropy T*S EENTRO = -0.00039737 eigenvalues EBANDS = -2597.47288254 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.35346042 eV energy without entropy = -417.35306305 energy(sigma->0) = -417.35332796 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6890 total energy-change (2. order) :-0.8006041E-03 (-0.1959225E-05) number of electron 674.0000010 magnetization 0.0073578 augmentation part 200.2141907 magnetization 0.0095021 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.075920 electrons x Angstroem Tr[quadrupol] -14310.570471 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000169 eV added-field ion interaction 2.212754 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18238E-02 rms(broyden)= 0.18234E-02 rms(prec ) = 0.21781E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5190 21.0084 11.9811 2.5403 2.5403 2.4671 2.4671 1.8737 1.2272 1.2272 1.0523 1.0523 0.8770 0.7086 0.7086 0.6912 0.6912 0.7023 0.5828 0.4968 0.4968 0.4251 0.4251 0.1269 0.3946 0.3628 0.1677 0.1713 0.1802 0.1918 0.1918 0.3198 0.3040 0.2977 0.2977 0.2679 0.2597 0.2563 0.2482 0.2374 0.2421 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.86492334 Ewald energy TEWEN = 355109.08393601 -Hartree energ DENC = -404964.49366137 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.90865690 PAW double counting = 61610.56633998 -59989.06959734 entropy T*S EENTRO = -0.00043139 eigenvalues EBANDS = -2596.16506048 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.35426102 eV energy without entropy = -417.35382964 energy(sigma->0) = -417.35411723 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6622 total energy-change (2. order) :-0.4356891E-03 (-0.8036244E-06) number of electron 674.0000010 magnetization 0.0034604 augmentation part 200.2138085 magnetization 0.0047703 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.074621 electrons x Angstroem Tr[quadrupol] -14310.567245 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000163 eV added-field ion interaction 1.952245 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23476E-02 rms(broyden)= 0.23474E-02 rms(prec ) = 0.30282E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5144 21.0076 12.0067 2.5289 2.5289 2.6550 2.6550 2.0213 1.3688 1.3688 1.1073 1.1073 0.9151 0.7309 0.7309 0.6622 0.6622 0.7160 0.5664 0.5168 0.5168 0.4359 0.4359 0.1268 0.3975 0.3717 0.1677 0.1713 0.1802 0.1918 0.1918 0.3366 0.3161 0.3022 0.2999 0.2827 0.2677 0.2595 0.2563 0.2482 0.2376 0.2421 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.60441952 Ewald energy TEWEN = 355109.08393601 -Hartree energ DENC = -404964.85996232 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.91000364 PAW double counting = 61610.21983058 -59988.71805804 entropy T*S EENTRO = -0.00043881 eigenvalues EBANDS = -2595.54506062 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.35469671 eV energy without entropy = -417.35425791 energy(sigma->0) = -417.35455044 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6800 total energy-change (2. order) :-0.8850109E-03 (-0.1039180E-05) number of electron 674.0000010 magnetization 0.0005713 augmentation part 200.2137420 magnetization 0.0013407 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.072830 electrons x Angstroem Tr[quadrupol] -14310.567639 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000155 eV added-field ion interaction 1.688100 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12699E-02 rms(broyden)= 0.12694E-02 rms(prec ) = 0.14566E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5097 21.0339 12.0235 3.2449 2.5372 2.5372 2.5455 1.9633 1.4972 1.4972 1.0301 1.0301 0.9763 0.7513 0.7513 0.6620 0.6620 0.7561 0.7561 0.5749 0.4991 0.4991 0.1182 0.4063 0.4063 0.3931 0.3618 0.1675 0.1708 0.1804 0.1917 0.1917 0.3225 0.3105 0.2979 0.2979 0.2687 0.2643 0.2590 0.2497 0.2390 0.2390 0.2434 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.34028303 Ewald energy TEWEN = 355109.08393601 -Hartree energ DENC = -404965.40863511 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.91155362 PAW double counting = 61609.70085801 -59988.19954273 entropy T*S EENTRO = -0.00043963 eigenvalues EBANDS = -2594.73422823 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.35558172 eV energy without entropy = -417.35514210 energy(sigma->0) = -417.35543518 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6445 total energy-change (2. order) :-0.5998497E-03 (-0.7010672E-06) number of electron 674.0000010 magnetization 0.0013633 augmentation part 200.2138968 magnetization 0.0020357 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 0.071491 electrons x Angstroem Tr[quadrupol] -14310.499474 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000150 eV added-field ion interaction 0.163932 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92986E-03 rms(broyden)= 0.92929E-03 rms(prec ) = 0.99832E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4999 21.0309 12.0327 3.6390 2.5291 2.5291 2.4999 1.8827 1.8827 1.1296 1.1296 1.1275 1.1275 0.8634 0.6829 0.6829 0.7170 0.7170 0.7248 0.5892 0.5416 0.4800 0.4800 0.1179 0.4012 0.4012 0.3683 0.1675 0.1708 0.1804 0.1917 0.1917 0.3330 0.3160 0.3065 0.2934 0.2934 0.2253 0.2679 0.2625 0.2587 0.2377 0.2429 0.2490 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.81612044 Ewald energy TEWEN = 355109.08393601 -Hartree energ DENC = -404965.75118752 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.91227798 PAW double counting = 61609.49871020 -59987.99966665 entropy T*S EENTRO = -0.00043062 eigenvalues EBANDS = -2592.86657472 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.35618157 eV energy without entropy = -417.35575095 energy(sigma->0) = -417.35603803 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5212 total energy-change (2. order) :-0.2678896E-03 (-0.3241373E-06) number of electron 674.0000010 magnetization 0.0005100 augmentation part 200.2139520 magnetization 0.0010837 DIPCOR: dipole corrections for dipol direction 3 min pos 242, dipolmoment 0.000000 0.000000 0.071058 electrons x Angstroem Tr[quadrupol] -14310.480156 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000148 eV added-field ion interaction -0.261084 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59506E-03 rms(broyden)= 0.59422E-03 rms(prec ) = 0.63969E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4984 20.9584 12.0272 4.0388 2.5346 2.5346 2.4371 2.2469 1.8725 1.2161 1.2161 1.1236 1.1236 0.9425 0.6827 0.6827 0.7159 0.7159 0.7265 0.6213 0.6213 0.5417 0.4700 0.4700 0.1168 0.4140 0.3907 0.3650 0.1675 0.1707 0.1806 0.1915 0.1915 0.2018 0.3255 0.3075 0.3007 0.3007 0.2377 0.2428 0.2493 0.2583 0.2626 0.2640 0.2709 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.39110560 Ewald energy TEWEN = 355109.08393601 -Hartree energ DENC = -404965.93069426 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.91256070 PAW double counting = 61609.48266699 -59987.98511864 entropy T*S EENTRO = -0.00042289 eigenvalues EBANDS = -2592.26111629 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.35644946 eV energy without entropy = -417.35602657 energy(sigma->0) = -417.35630850 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5860 total energy-change (2. order) :-0.2041288E-03 (-0.2930022E-06) number of electron 674.0000010 magnetization 0.0006668 augmentation part 200.2139113 magnetization 0.0014183 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.068734 electrons x Angstroem Tr[quadrupol] -14310.636304 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000138 eV added-field ion interaction 2.823618 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19086E-02 rms(broyden)= 0.19082E-02 rms(prec ) = 0.27462E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2043 12.2336 6.0310 4.2858 2.3522 2.3522 2.3961 1.9682 1.9682 1.0432 1.0432 0.6573 0.6573 0.7729 0.7729 0.9144 0.7745 0.7745 0.6835 0.6308 0.0498 0.4817 0.4817 0.4684 0.3747 0.3653 0.1662 0.1706 0.1806 0.1918 0.3222 0.2061 0.3028 0.2919 0.2870 0.2767 0.2655 0.2540 0.2438 0.2397 0.2418 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.47581769 Ewald energy TEWEN = 355109.08393601 -Hartree energ DENC = -404966.05575213 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.91281010 PAW double counting = 61609.50469004 -59988.00785318 entropy T*S EENTRO = -0.00043472 eigenvalues EBANDS = -2595.22050072 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.35665359 eV energy without entropy = -417.35621887 energy(sigma->0) = -417.35650869 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4670 total energy-change (2. order) :-0.1567341E-03 (-0.1798219E-06) number of electron 674.0000010 magnetization 0.0016347 augmentation part 200.2138957 magnetization 0.0020615 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.067107 electrons x Angstroem Tr[quadrupol] -14310.697840 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000132 eV added-field ion interaction 3.958099 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21767E-02 rms(broyden)= 0.21765E-02 rms(prec ) = 0.31875E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2231 12.4207 7.1574 4.2848 2.2293 2.2293 2.3548 2.0038 2.0038 1.0570 1.0570 1.0504 0.6811 0.6811 0.9254 0.9254 0.7296 0.7296 0.7351 0.6310 0.5241 0.5241 0.0346 0.4466 0.3878 0.3670 0.3466 0.1662 0.1706 0.1806 0.1919 0.2048 0.3208 0.2994 0.2926 0.2872 0.2730 0.2646 0.2540 0.2439 0.2397 0.2418 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.61030496 Ewald energy TEWEN = 355109.08393601 -Hartree energ DENC = -404966.16282111 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.91300071 PAW double counting = 61609.49293012 -59987.99621185 entropy T*S EENTRO = -0.00043318 eigenvalues EBANDS = -2596.24814929 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.35681033 eV energy without entropy = -417.35637714 energy(sigma->0) = -417.35666593 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) :-0.6167489E-04 (-0.4356681E-07) number of electron 674.0000010 magnetization 0.0033713 augmentation part 200.2138554 magnetization 0.0033916 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.066571 electrons x Angstroem Tr[quadrupol] -14310.729134 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000130 eV added-field ion interaction 4.522373 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18030E-02 rms(broyden)= 0.18027E-02 rms(prec ) = 0.26424E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2234 12.4696 7.3672 4.3636 2.2491 2.2491 2.3049 2.1249 1.9759 1.4428 1.0658 1.0658 0.6805 0.6805 0.9427 0.8590 0.7156 0.7156 0.7451 0.6268 0.0374 0.5532 0.5069 0.5069 0.4365 0.3809 0.3678 0.1661 0.1707 0.1806 0.1919 0.3322 0.2032 0.3159 0.2979 0.2916 0.2853 0.2384 0.2439 0.2422 0.2547 0.2649 0.2694 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.17458140 Ewald energy TEWEN = 355109.08393601 -Hartree energ DENC = -404966.21638367 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.91314279 PAW double counting = 61609.47315350 -59987.97655541 entropy T*S EENTRO = -0.00043236 eigenvalues EBANDS = -2596.75894758 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.35687200 eV energy without entropy = -417.35643964 energy(sigma->0) = -417.35672788 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4358 total energy-change (2. order) :-0.9944038E-04 (-0.1086655E-06) number of electron 674.0000010 magnetization 0.0009513 augmentation part 200.2137530 magnetization 0.0005067 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.066859 electrons x Angstroem Tr[quadrupol] -14310.741781 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000131 eV added-field ion interaction 4.741418 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47608E-03 rms(broyden)= 0.47485E-03 rms(prec ) = 0.59571E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2214 12.4733 7.0312 4.8198 2.2642 2.2642 2.3589 2.1509 2.1509 1.3484 1.1944 1.0503 1.0503 0.6958 0.6958 0.7125 0.7125 0.8579 0.8093 0.7048 0.0163 0.6143 0.5321 0.5321 0.4476 0.3823 0.3823 0.3677 0.3254 0.1655 0.1707 0.1807 0.1920 0.2018 0.3003 0.2955 0.2849 0.2394 0.2400 0.2435 0.2531 0.2649 0.2754 0.2691 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.39362492 Ewald energy TEWEN = 355109.08393601 -Hartree energ DENC = -404966.30190068 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.91346640 PAW double counting = 61609.46984493 -59987.97352906 entropy T*S EENTRO = -0.00042788 eigenvalues EBANDS = -2596.89261940 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.35697144 eV energy without entropy = -417.35654356 energy(sigma->0) = -417.35682881 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5022 total energy-change (2. order) :-0.1336691E-03 (-0.1720441E-06) number of electron 674.0000010 magnetization -0.0014503 augmentation part 200.2137278 magnetization -0.0012794 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.067379 electrons x Angstroem Tr[quadrupol] -14310.732641 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000133 eV added-field ion interaction 4.577253 eV (added to PSCEN) Broyden mixing: rms(total) = 0.88524E-03 rms(broyden)= 0.88459E-03 rms(prec ) = 0.12630E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2487 12.5334 7.4153 5.5341 2.3980 2.3980 2.5455 2.1837 2.1837 1.4753 1.2536 1.0653 1.0653 0.7112 0.7112 0.7200 0.7200 0.8632 0.8151 0.7483 0.0148 0.6144 0.5442 0.5442 0.4594 0.4594 0.3939 0.3735 0.3422 0.1656 0.1707 0.1806 0.1926 0.3219 0.2030 0.2200 0.3014 0.2941 0.2802 0.2401 0.2435 0.2481 0.2584 0.2650 0.2702 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.22945799 Ewald energy TEWEN = 355109.08393601 -Hartree energ DENC = -404966.38849849 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.91376810 PAW double counting = 61609.44674099 -59987.95071439 entropy T*S EENTRO = -0.00042062 eigenvalues EBANDS = -2596.64200802 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.35710511 eV energy without entropy = -417.35668449 energy(sigma->0) = -417.35696490 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3173 total energy-change (2. order) :-0.8156701E-04 (-0.3779826E-07) number of electron 674.0000010 magnetization 0.0012109 augmentation part 200.2137141 magnetization 0.0020257 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.067588 electrons x Angstroem Tr[quadrupol] -14310.721490 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000134 eV added-field ion interaction 4.389819 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92330E-03 rms(broyden)= 0.92276E-03 rms(prec ) = 0.13224E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1592 12.1805 4.6076 4.6076 2.6302 2.6302 2.1244 1.3998 1.3831 0.9602 0.9602 0.9584 0.9584 0.6574 0.6574 0.8827 0.8468 0.0126 0.6888 0.6211 0.6211 0.5988 0.4842 0.4842 0.3846 0.3632 0.1657 0.1705 0.1804 0.2050 0.3159 0.2285 0.2285 0.2993 0.2967 0.2889 0.2399 0.2466 0.2740 0.2576 0.2658 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.04202358 Ewald energy TEWEN = 355109.08393601 -Hartree energ DENC = -404966.40552623 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.91381311 PAW double counting = 61609.42358098 -59987.92753667 entropy T*S EENTRO = -0.00042115 eigenvalues EBANDS = -2596.43768962 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.35718668 eV energy without entropy = -417.35676553 energy(sigma->0) = -417.35704629 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2626 total energy-change (2. order) :-0.3949669E-04 (-0.1626489E-07) number of electron 674.0000010 magnetization -0.0001446 augmentation part 200.2137021 magnetization -0.0000855 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.067705 electrons x Angstroem Tr[quadrupol] -14310.710134 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000134 eV added-field ion interaction 4.195409 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87966E-03 rms(broyden)= 0.87910E-03 rms(prec ) = 0.12760E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1616 12.1789 4.7678 4.7678 2.6923 2.6923 2.1234 1.4596 1.4070 0.9701 0.9701 0.9986 0.9986 0.9215 0.8894 0.6867 0.6867 0.7136 0.7136 0.0124 0.6273 0.6034 0.5008 0.5008 0.4012 0.3779 0.3513 0.1657 0.1704 0.1805 0.1997 0.2087 0.3160 0.2254 0.2968 0.2968 0.2442 0.2394 0.2573 0.2741 0.2741 0.2651 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.84761231 Ewald energy TEWEN = 355109.08393601 -Hartree energ DENC = -404966.42026263 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.91383542 PAW double counting = 61609.38526597 -59987.88924676 entropy T*S EENTRO = -0.00041982 eigenvalues EBANDS = -2596.22857998 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.35722617 eV energy without entropy = -417.35680635 energy(sigma->0) = -417.35708623 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2745 total energy-change (2. order) :-0.6396628E-04 (-0.2027714E-07) number of electron 674.0000010 magnetization -0.0022900 augmentation part 200.2136894 magnetization -0.0018876 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.067860 electrons x Angstroem Tr[quadrupol] -14310.697771 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000135 eV added-field ion interaction 4.002543 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64685E-03 rms(broyden)= 0.64609E-03 rms(prec ) = 0.92454E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1560 12.1727 4.6229 4.6229 2.8756 2.8756 2.1795 1.5758 1.4049 0.9805 0.9805 1.1301 1.1301 0.9078 0.9078 0.6974 0.6974 0.7152 0.7152 0.0144 0.6232 0.6025 0.5034 0.5034 0.4039 0.3913 0.3700 0.1658 0.1705 0.1804 0.3403 0.2100 0.2100 0.2162 0.3166 0.2946 0.2946 0.2397 0.2442 0.2572 0.2723 0.2723 0.2655 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.65474611 Ewald energy TEWEN = 355109.08393601 -Hartree energ DENC = -404966.42011956 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.91377263 PAW double counting = 61609.36117991 -59987.86503122 entropy T*S EENTRO = -0.00042191 eigenvalues EBANDS = -2596.03598542 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.35729014 eV energy without entropy = -417.35686823 energy(sigma->0) = -417.35714951 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2766 total energy-change (2. order) :-0.4968644E-04 (-0.1950107E-07) number of electron 674.0000010 magnetization -0.0010656 augmentation part 200.2137161 magnetization -0.0001648 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.067999 electrons x Angstroem Tr[quadrupol] -14310.685154 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000135 eV added-field ion interaction 3.807866 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36864E-03 rms(broyden)= 0.36729E-03 rms(prec ) = 0.47950E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1741 12.2276 4.9182 4.9182 3.4902 2.1494 2.1494 2.0309 1.0987 1.0987 1.3406 1.2315 1.2315 0.9795 0.7186 0.7186 0.8254 0.8254 0.6993 0.0151 0.6534 0.6022 0.5144 0.5144 0.5187 0.4040 0.3757 0.3594 0.1655 0.1704 0.1804 0.1917 0.2085 0.2178 0.3180 0.3043 0.2950 0.2393 0.2446 0.2776 0.2776 0.2559 0.2620 0.2686 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.46006824 Ewald energy TEWEN = 355109.08393601 -Hartree energ DENC = -404966.40867776 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.91364629 PAW double counting = 61609.33923590 -59987.84313977 entropy T*S EENTRO = -0.00042361 eigenvalues EBANDS = -2595.85261845 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.35733983 eV energy without entropy = -417.35691622 energy(sigma->0) = -417.35719863 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3436 total energy-change (2. order) :-0.4399758E-04 (-0.5643561E-07) number of electron 674.0000010 magnetization -0.0011030 augmentation part 200.2137163 magnetization -0.0005583 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.068245 electrons x Angstroem Tr[quadrupol] -14310.672082 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000136 eV added-field ion interaction 3.617999 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16411E-03 rms(broyden)= 0.16107E-03 rms(prec ) = 0.19324E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1979 12.2750 5.6724 5.6724 3.7225 2.2101 2.2101 2.0586 1.0918 1.0918 1.3086 1.1860 1.1860 0.9897 0.7238 0.7238 0.8296 0.8296 0.0182 0.7063 0.6476 0.6055 0.5562 0.5142 0.5142 0.4103 0.3824 0.3775 0.1655 0.1705 0.1806 0.1831 0.3286 0.3286 0.2141 0.2171 0.2977 0.2950 0.2801 0.2388 0.2450 0.2540 0.2589 0.2705 0.2661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.27019997 Ewald energy TEWEN = 355109.08393601 -Hartree energ DENC = -404966.39821473 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.91353148 PAW double counting = 61609.34475752 -59987.84858256 entropy T*S EENTRO = -0.00042359 eigenvalues EBANDS = -2595.67322124 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.35738383 eV energy without entropy = -417.35696023 energy(sigma->0) = -417.35724263 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2536 total energy-change (2. order) :-0.1433978E-04 (-0.8549224E-08) number of electron 674.0000010 magnetization -0.0009180 augmentation part 200.2137143 magnetization -0.0004297 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.068412 electrons x Angstroem Tr[quadrupol] -14310.660906 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000137 eV added-field ion interaction 3.422714 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22440E-03 rms(broyden)= 0.22220E-03 rms(prec ) = 0.30652E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2611 12.4356 7.1244 5.5316 3.5813 2.3907 1.9323 1.6224 1.1760 1.0308 1.0308 0.7820 0.7820 0.8953 0.8658 0.0157 0.7791 0.7099 0.6179 0.6179 0.4919 0.4919 0.5580 0.4034 0.4034 0.3746 0.1660 0.1699 0.1782 0.1989 0.3351 0.3351 0.2354 0.2365 0.3041 0.3041 0.2487 0.2557 0.2915 0.2746 0.2664 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.07491530 Ewald energy TEWEN = 355109.08393601 -Hartree energ DENC = -404966.40340297 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.91353043 PAW double counting = 61609.34462701 -59987.84840131 entropy T*S EENTRO = -0.00042434 eigenvalues EBANDS = -2595.47281161 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.35739817 eV energy without entropy = -417.35697382 energy(sigma->0) = -417.35725672 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2434 total energy-change (2. order) :-0.7676259E-05 (-0.8271541E-08) number of electron 674.0000010 magnetization -0.0009180 augmentation part 200.2137143 magnetization -0.0004297 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.068534 electrons x Angstroem Tr[quadrupol] -14310.649507 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000137 eV added-field ion interaction 3.224383 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.87658321 Ewald energy TEWEN = 355109.08393601 -Hartree energ DENC = -404966.40444842 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.91353043 PAW double counting = 61609.33544716 -59987.83903494 entropy T*S EENTRO = -0.00042473 eigenvalues EBANDS = -2595.27362788 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.35740584 eV energy without entropy = -417.35698111 energy(sigma->0) = -417.35726427 -------------------------------------------------------------------------------------------------------- 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 -73.9474 2 -73.9389 3 -73.9440 4 -73.9458 5 -73.9407 6 -73.9307 7 -73.9367 8 -73.9359 9 -73.9503 10 -73.9386 11 -73.9485 12 -73.9325 13 -73.9457 14 -73.9510 15 -73.9484 16 -73.9430 17 -74.4701 18 -74.4716 19 -74.4559 20 -74.4606 21 -74.4643 22 -74.4628 23 -74.4494 24 -74.4718 25 -74.4542 26 -74.4586 27 -74.4643 28 -74.4622 29 -74.4695 30 -74.4730 31 -74.4690 32 -74.4576 33 -74.4711 34 -74.4581 35 -74.4892 36 -74.4732 37 -74.4695 38 -74.4641 39 -74.4661 40 -74.4758 41 -74.4528 42 -74.4517 43 -74.4553 44 -74.4517 45 -74.4475 46 -74.4642 47 -74.5169 48 -74.4572 49 -73.9312 50 -73.9606 51 -73.9797 52 -73.9709 53 -74.1326 54 -73.9268 55 -73.9536 56 -73.9696 57 -73.9689 58 -73.9500 59 -73.9664 60 -73.9504 61 -73.9653 62 -73.9562 63 -73.9361 64 -73.9716 65 -40.2427 66 -39.8157 67 -39.8048 68 -40.5068 69 -76.7415 70 -76.9396 71 -76.7913 72 -75.8150 73 -94.8655 E-fermi : -0.2964 XC(G=0): -5.1211 alpha+bet : -5.3790 Fermi energy: -0.2963874967 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.2041 1.00000 2 -21.3659 1.00000 3 -20.7783 1.00000 4 -20.5731 1.00000 5 -12.4459 1.00000 6 -9.9006 1.00000 7 -9.7520 1.00000 8 -9.1488 1.00000 9 -8.5425 1.00000 10 -8.0700 1.00000 11 -8.0603 1.00000 12 -8.0596 1.00000 13 -8.0545 1.00000 14 -8.0513 1.00000 15 -8.0485 1.00000 16 -7.4840 1.00000 17 -7.3748 1.00000 18 -7.2267 1.00000 19 -7.1359 1.00000 20 -7.1279 1.00000 21 -7.1242 1.00000 22 -7.0447 1.00000 23 -6.9855 1.00000 24 -6.9833 1.00000 25 -6.9814 1.00000 26 -6.9709 1.00000 27 -6.9661 1.00000 28 -6.9639 1.00000 29 -6.9609 1.00000 30 -6.9458 1.00000 31 -6.8494 1.00000 32 -6.5348 1.00000 33 -6.5242 1.00000 34 -6.5208 1.00000 35 -6.4228 1.00000 36 -6.2259 1.00000 37 -6.2252 1.00000 38 -6.2221 1.00000 39 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3.3872 0.00000 393 3.4067 0.00000 394 3.4203 0.00000 395 3.4525 0.00000 396 3.5038 0.00000 397 3.8372 0.00000 398 4.2413 0.00000 399 4.3571 0.00000 400 4.4051 0.00000 401 4.4233 0.00000 402 4.4423 0.00000 403 4.5391 0.00000 404 4.8586 0.00000 405 4.9463 0.00000 406 5.1869 0.00000 407 5.2181 0.00000 408 5.2513 0.00000 409 5.2937 0.00000 410 5.3166 0.00000 411 5.3246 0.00000 412 5.3690 0.00000 413 5.5889 0.00000 414 5.6936 0.00000 415 5.7025 0.00000 416 5.7483 0.00000 417 5.7942 0.00000 418 5.8239 0.00000 419 5.8549 0.00000 420 5.8899 0.00000 421 5.9415 0.00000 422 6.1546 0.00000 423 6.2309 0.00000 424 6.2905 0.00000 425 6.3278 0.00000 426 6.3829 0.00000 427 6.3910 0.00000 428 6.3972 0.00000 429 6.4772 0.00000 430 6.5427 0.00000 431 6.7195 0.00000 432 6.7576 0.00000 433 6.8372 0.00000 434 6.8653 0.00000 435 6.8873 0.00000 436 7.0293 0.00000 437 7.0334 0.00000 438 7.0576 0.00000 439 7.0914 0.00000 440 7.1385 0.00000 441 7.2480 0.00000 442 7.2596 0.00000 443 7.3282 0.00000 444 7.3728 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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) -37.77349 E6 (eV) : -19.9769 E8 (eV) : -17.7966 % 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 390541.73640390219.22273************ -215.50898 -211.57390 -15.53992 Hartree400800.95497400509.78432************ -161.86552 -177.40390 24.72249 E(xc) -2991.43784 -2991.32756 -3009.51411 -0.20378 -0.15655 -0.20474 Local ************************809844.79588 365.69604 392.02653 -16.87952 n-local 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-.189E+02 -.120E-03 0.167E-04 -.104E-02 ----------------------------------------------------------------------------------------------- -.463E+02 -.109E+02 0.275E+02 -.142E-12 0.924E-13 0.409E-11 0.463E+02 0.109E+02 -.278E+02 -.290E-03 0.248E-03 0.261E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 10.99182 6.36089 0.03356 -0.001449 0.002581 0.006784 9.60761 8.76187 0.03047 0.002447 0.006292 -0.002935 8.22236 6.36104 0.03751 0.002063 0.006835 0.011167 6.83524 8.76171 0.03751 -0.001710 0.001072 0.023547 12.37800 3.95956 0.03576 -0.003714 0.004111 0.004942 10.99358 1.55966 0.03445 0.005685 -0.002321 0.022376 9.60783 3.96070 0.03394 -0.000319 0.006268 0.016520 2.67653 1.56060 0.02942 0.003581 0.000183 -0.007616 15.15106 8.76168 0.04059 0.004065 0.002815 0.029132 13.76339 6.36140 0.03518 -0.002530 0.007748 -0.000502 12.37740 8.76166 0.03541 0.000031 0.005189 0.005321 5.44993 6.36038 0.03567 0.004816 0.004917 0.014171 8.22129 1.55972 0.03407 -0.001820 0.003272 0.015904 6.83625 3.96024 0.03955 0.005105 0.002710 0.014484 5.44940 1.55938 0.03633 0.000382 -0.000080 0.003265 4.06344 3.95946 0.03616 0.002789 0.002053 -0.001659 12.37800 7.15841 2.33044 -0.004490 0.002532 -0.032838 10.99155 4.75769 2.33262 -0.016895 -0.002795 -0.011508 9.60543 7.16099 2.33263 0.000711 -0.000524 -0.032357 13.76618 4.75846 2.32912 -0.017531 0.000000 -0.062674 10.99197 9.55889 2.33292 0.001349 -0.006330 -0.025689 4.06415 2.35821 2.33108 -0.003599 -0.015753 -0.052496 8.22238 9.56030 2.32587 0.003230 -0.014992 -0.013178 12.38149 2.35727 2.33359 -0.020832 -0.023852 -0.041051 8.21791 4.76088 2.33738 0.018039 -0.006017 -0.023127 6.83216 7.15637 2.33873 0.008264 0.003953 -0.014449 5.44858 4.75874 2.33692 0.011929 -0.005655 -0.058720 15.15307 7.15484 2.33715 0.000618 0.012323 -0.026001 9.60807 2.35734 2.33050 0.005605 -0.013473 -0.015865 13.76388 9.55817 2.33338 -0.001222 0.003392 -0.016009 6.83245 2.35925 2.33525 0.022581 -0.013909 -0.029076 16.53692 9.54931 2.34297 0.002061 -0.009153 0.004806 5.45460 3.15216 4.59098 0.008234 -0.026187 -0.065942 4.05865 5.55001 4.57961 -0.006592 -0.014604 -0.053351 2.67240 3.15000 4.58263 -0.051896 -0.027071 -0.082458 12.37269 5.54867 4.58078 -0.017753 -0.010163 -0.034647 6.83917 0.75555 4.58907 -0.000697 -0.007961 -0.012397 10.99124 7.95108 4.58691 0.004091 -0.001879 -0.013114 4.06226 0.75136 4.58501 -0.003714 -0.000050 -0.011455 13.76375 7.95807 4.58502 -0.002998 0.006857 -0.014708 9.60419 5.54709 4.59406 -0.001581 0.008709 -0.017110 8.22790 3.15185 4.59135 0.018240 -0.010873 -0.017925 6.83542 5.55201 4.59792 0.002819 -0.025600 -0.044829 10.98762 3.15236 4.59376 -0.006649 -0.021402 -0.016947 8.22124 7.95406 4.58737 -0.000940 -0.006167 -0.007083 1.28729 0.75140 4.58485 -0.005541 -0.027412 0.004059 5.45047 7.93608 4.61866 -0.005905 -0.004400 0.008260 9.60696 0.75317 4.58943 0.015031 -0.020649 0.000059 6.85074 3.92244 6.88462 -0.006378 -0.036728 -0.016594 5.45054 1.53640 6.88200 -0.004711 -0.025825 0.037933 4.03871 3.90886 6.83802 -0.037649 -0.034938 -0.067538 8.22045 1.54404 6.90046 0.007289 -0.023043 0.008618 5.44166 6.32840 6.88403 0.018213 -0.025131 -0.009438 15.14109 8.75556 6.88642 -0.009495 -0.014663 0.061216 13.73608 6.35324 6.85042 -0.012557 -0.011673 -0.013930 12.37265 8.75046 6.88133 -0.010276 -0.000794 0.035739 2.67177 1.53515 6.88096 -0.026101 -0.032407 0.026062 12.36572 3.94216 6.88357 -0.016249 -0.005844 0.029805 10.98859 1.54446 6.88395 -0.005654 -0.011818 0.051878 9.60545 3.93831 6.91739 0.005001 -0.000383 0.032845 9.60459 8.74101 6.88105 0.000774 -0.001681 0.031473 8.22860 6.34151 6.89086 0.007565 0.031559 -0.108927 6.84177 8.75054 6.88443 -0.005977 -0.000935 0.057828 10.98639 6.34215 6.88362 -0.013349 0.006487 0.036867 8.56399 3.26133 9.47971 -0.107302 -0.081247 0.130922 8.13492 5.38559 8.94219 -0.132960 0.111119 0.406502 5.51133 4.84006 9.50618 -0.095325 0.073195 0.246226 4.94040 6.29387 9.48358 -0.132190 -0.063367 0.231947 8.03624 5.72543 9.90310 -0.020885 -0.350375 -0.048809 4.85871 5.42775 9.03632 0.168440 0.439104 0.229338 8.52677 3.29540 10.47578 -0.008120 0.152910 -0.381940 6.29240 4.31235 11.09992 0.048065 0.021441 -0.672032 7.73428 4.60185 11.06429 0.416441 0.110495 0.338926 ----------------------------------------------------------------------------------- total drift: -0.000480 0.000013 -0.001878 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.1308973922 eV energy without entropy= -455.1304726650 energy(sigma->0) = -455.13075582 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 7.790 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 7.839 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 7.838 41 0.365 0.273 7.199 7.837 42 0.366 0.273 7.199 7.838 43 0.366 0.274 7.199 7.839 44 0.366 0.273 7.200 7.838 45 0.365 0.272 7.201 7.839 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 7.812 50 0.376 0.216 7.203 7.794 51 0.370 0.213 7.218 7.801 52 0.377 0.218 7.201 7.795 53 0.357 0.226 7.195 7.777 54 0.374 0.213 7.208 7.796 55 0.375 0.213 7.213 7.801 56 0.376 0.216 7.201 7.793 57 0.376 0.216 7.202 7.794 58 0.376 0.215 7.204 7.794 59 0.376 0.216 7.201 7.793 60 0.377 0.219 7.206 7.802 61 0.376 0.215 7.202 7.793 62 0.378 0.220 7.216 7.814 63 0.374 0.213 7.206 7.794 64 0.376 0.216 7.201 7.793 65 1.131 0.612 0.332 2.076 66 1.109 0.628 0.313 2.050 67 1.133 0.653 0.339 2.126 68 1.168 0.623 0.350 2.142 69 0.151 0.631 0.000 0.782 70 0.148 0.639 0.000 0.787 71 0.150 0.633 0.000 0.783 72 0.153 0.627 0.000 0.780 73 0.521 0.669 0.099 1.289 -------------------------------------------------- tot 29.35 21.34 462.29 512.98 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): 6184.969 User time (sec): 4938.115 System time (sec): 1246.854 Elapsed time (sec): 6189.305 Maximum memory used (kb): 220784. Average memory used (kb): N/A Minor page faults: 186472 Major page faults: 0 Voluntary context switches: 3550