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 2024.09.18 20:32:57 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 10 2.77 11 2.77 2 2.77 5 2.77 17 2.80 19 2.80 18 2.80 2 0.410 0.912 0.001- 11 2.77 15 2.77 1 2.77 4 2.77 3 2.77 8 2.77 23 2.80 21 2.80 19 2.80 3 0.410 0.662 0.001- 1 2.77 7 2.77 2 2.77 14 2.77 12 2.77 4 2.77 19 2.80 25 2.80 26 2.80 4 0.160 0.912 0.001- 8 2.77 6 2.77 2 2.77 9 2.77 3 2.77 12 2.77 23 2.79 32 2.80 26 2.80 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 18 2.80 24 2.80 20 2.80 6 0.910 0.162 0.001- 8 2.77 5 2.77 7 2.77 4 2.77 9 2.77 13 2.77 29 2.80 24 2.80 32 2.81 7 0.660 0.412 0.001- 5 2.77 1 2.77 6 2.77 3 2.77 14 2.77 13 2.77 18 2.80 29 2.80 25 2.80 8 0.160 0.162 0.001- 6 2.77 4 2.77 5 2.77 16 2.77 2 2.77 15 2.77 23 2.80 24 2.80 22 2.80 9 0.910 0.912 0.001- 13 2.77 6 2.77 4 2.77 12 2.77 10 2.77 11 2.77 30 2.79 32 2.80 28 2.80 10 0.910 0.662 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 0.912 0.001- 2 2.77 15 2.77 1 2.77 10 2.77 13 2.77 9 2.77 30 2.80 21 2.80 17 2.80 12 0.160 0.662 0.001- 14 2.77 16 2.77 9 2.77 3 2.77 10 2.77 4 2.77 28 2.80 26 2.80 27 2.80 13 0.660 0.162 0.001- 9 2.77 6 2.77 14 2.77 11 2.77 15 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 14 2.77 13 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 2.76 30 2.77 18 2.77 21 2.77 19 2.77 20 2.77 28 2.77 10 2.80 1 2.80 11 2.80 18 0.744 0.496 0.080- 36 2.75 41 2.76 44 2.77 29 2.77 17 2.77 24 2.77 19 2.77 20 2.77 25 2.78 5 2.80 7 2.80 1 2.80 19 0.493 0.746 0.080- 38 2.76 45 2.76 21 2.77 23 2.77 17 2.77 25 2.77 41 2.77 26 2.77 18 2.77 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 10 2.80 5 2.80 21 0.494 0.996 0.080- 39 2.76 37 2.76 38 2.77 23 2.77 19 2.77 31 2.77 22 2.77 30 2.77 17 2.77 11 2.80 15 2.80 2 2.80 22 0.244 0.246 0.080- 35 2.76 39 2.76 31 2.77 33 2.77 24 2.77 20 2.77 27 2.77 23 2.77 21 2.77 15 2.80 16 2.80 8 2.80 23 0.244 0.996 0.080- 39 2.76 46 2.76 45 2.77 21 2.77 19 2.77 24 2.77 22 2.77 32 2.77 26 2.78 4 2.79 2 2.80 8 2.80 24 0.994 0.246 0.080- 35 2.76 46 2.76 44 2.77 22 2.77 23 2.77 20 2.77 18 2.77 29 2.77 32 2.78 5 2.80 8 2.80 6 2.80 25 0.493 0.496 0.080- 41 2.76 42 2.77 43 2.77 26 2.77 27 2.77 31 2.77 19 2.77 18 2.78 29 2.78 14 2.80 3 2.80 7 2.80 26 0.243 0.745 0.080- 45 2.76 32 2.77 28 2.77 25 2.77 27 2.77 43 2.77 47 2.77 19 2.77 23 2.78 12 2.80 3 2.80 4 2.80 27 0.243 0.496 0.081- 34 2.75 43 2.77 28 2.77 33 2.77 20 2.77 26 2.77 25 2.77 31 2.77 22 2.77 16 2.80 14 2.80 12 2.80 28 0.994 0.745 0.080- 40 2.76 34 2.76 27 2.77 26 2.77 20 2.77 32 2.77 47 2.77 17 2.77 30 2.78 12 2.80 10 2.80 9 2.80 29 0.744 0.246 0.080- 42 2.76 44 2.76 48 2.77 18 2.77 30 2.77 24 2.77 31 2.78 25 2.78 32 2.78 6 2.80 13 2.80 7 2.80 30 0.744 0.995 0.080- 37 2.76 40 2.76 48 2.76 17 2.77 21 2.77 32 2.77 29 2.77 31 2.78 28 2.78 9 2.79 11 2.80 13 2.80 31 0.493 0.246 0.080- 33 2.76 37 2.76 42 2.76 22 2.77 27 2.77 21 2.77 25 2.77 30 2.78 29 2.78 15 2.80 14 2.80 13 2.80 32 0.994 0.995 0.081- 46 2.75 48 2.76 26 2.77 28 2.77 23 2.77 30 2.77 29 2.78 24 2.78 47 2.78 9 2.80 4 2.80 6 2.81 33 0.327 0.328 0.158- 31 2.76 27 2.77 22 2.77 43 2.77 37 2.77 34 2.77 42 2.77 51 2.77 35 2.77 39 2.78 49 2.80 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 33 2.77 43 2.77 36 2.77 40 2.78 55 2.79 51 2.80 53 2.80 35 0.077 0.328 0.158- 51 2.76 24 2.76 22 2.76 20 2.77 34 2.77 36 2.77 39 2.77 46 2.77 33 2.77 44 2.78 58 2.80 57 2.80 36 0.827 0.578 0.158- 18 2.75 20 2.76 17 2.76 44 2.77 41 2.77 35 2.77 38 2.77 55 2.77 34 2.77 40 2.78 64 2.80 58 2.81 37 0.577 0.079 0.158- 30 2.76 31 2.76 21 2.76 48 2.77 42 2.77 40 2.77 33 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 39 2.77 40 2.77 41 2.78 37 2.78 56 2.80 61 2.80 64 2.81 39 0.327 0.078 0.158- 21 2.76 23 2.76 22 2.76 45 2.77 35 2.77 38 2.77 46 2.77 33 2.78 37 2.78 50 2.79 57 2.80 61 2.81 40 0.827 0.829 0.158- 28 2.76 17 2.76 30 2.76 37 2.77 48 2.77 38 2.77 47 2.77 34 2.78 36 2.78 55 2.78 54 2.80 56 2.80 41 0.577 0.578 0.158- 25 2.76 18 2.76 42 2.76 44 2.77 36 2.77 43 2.77 19 2.77 38 2.78 45 2.78 64 2.79 62 2.80 60 2.83 42 0.578 0.328 0.158- 29 2.76 41 2.76 31 2.76 44 2.76 25 2.77 48 2.77 37 2.77 33 2.77 43 2.77 49 2.79 52 2.82 60 2.82 43 0.327 0.578 0.158- 47 2.76 27 2.77 25 2.77 33 2.77 26 2.77 41 2.77 34 2.77 45 2.77 42 2.77 53 2.80 62 2.80 49 2.81 44 0.827 0.328 0.158- 29 2.76 42 2.76 41 2.77 24 2.77 48 2.77 36 2.77 18 2.77 46 2.77 35 2.78 58 2.79 59 2.80 60 2.82 45 0.327 0.828 0.158- 26 2.76 19 2.76 23 2.77 39 2.77 47 2.77 38 2.77 46 2.77 43 2.77 41 2.78 61 2.80 63 2.80 62 2.82 46 0.077 0.078 0.158- 32 2.75 24 2.76 23 2.76 48 2.77 44 2.77 45 2.77 35 2.77 39 2.77 47 2.78 57 2.80 59 2.80 63 2.80 47 0.078 0.827 0.159- 43 2.76 34 2.76 45 2.77 26 2.77 28 2.77 40 2.77 46 2.78 32 2.78 63 2.79 48 2.79 54 2.79 53 2.79 48 0.827 0.079 0.158- 32 2.76 30 2.76 29 2.77 42 2.77 37 2.77 44 2.77 46 2.77 40 2.77 47 2.79 59 2.80 54 2.80 52 2.81 49 0.413 0.409 0.237- 52 2.75 60 2.75 50 2.77 62 2.78 42 2.79 53 2.79 33 2.80 51 2.81 43 2.81 50 0.411 0.160 0.237- 56 2.76 51 2.77 61 2.77 52 2.77 49 2.77 57 2.78 37 2.79 39 2.79 33 2.80 51 0.161 0.408 0.236- 57 2.75 35 2.76 58 2.76 50 2.77 33 2.77 53 2.79 34 2.80 55 2.81 49 2.81 52 0.661 0.161 0.238- 49 2.75 54 2.76 60 2.76 59 2.77 50 2.77 56 2.77 37 2.81 48 2.81 42 2.82 53 0.161 0.660 0.237- 68 2.59 54 2.79 55 2.79 47 2.79 62 2.79 63 2.79 49 2.79 51 2.79 43 2.80 34 2.80 54 0.910 0.912 0.237- 52 2.76 59 2.77 56 2.77 55 2.78 63 2.79 53 2.79 47 2.79 40 2.80 48 2.80 55 0.908 0.662 0.236- 64 2.75 56 2.76 36 2.77 58 2.77 40 2.78 54 2.78 53 2.79 34 2.79 51 2.81 56 0.660 0.911 0.237- 55 2.76 50 2.76 61 2.77 54 2.77 52 2.77 64 2.78 38 2.80 40 2.80 37 2.80 57 0.161 0.160 0.237- 51 2.75 63 2.75 59 2.77 61 2.77 50 2.78 58 2.78 46 2.80 39 2.80 35 2.80 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- 54 2.77 58 2.77 60 2.77 57 2.77 52 2.77 63 2.77 48 2.80 46 2.80 44 2.80 60 0.661 0.410 0.238- 49 2.75 58 2.76 52 2.76 59 2.77 62 2.77 64 2.78 42 2.82 44 2.82 41 2.83 61 0.411 0.910 0.237- 63 2.76 62 2.76 56 2.77 50 2.77 64 2.77 57 2.77 45 2.80 38 2.80 39 2.81 62 0.412 0.661 0.237- 66 2.24 64 2.76 61 2.76 60 2.77 63 2.78 49 2.78 53 2.79 41 2.80 43 2.80 45 2.82 63 0.161 0.911 0.237- 57 2.75 61 2.76 59 2.77 62 2.78 47 2.79 54 2.79 53 2.79 45 2.80 46 2.80 64 0.661 0.661 0.237- 55 2.75 62 2.76 61 2.77 58 2.77 60 2.78 56 2.78 41 2.79 36 2.80 38 2.81 65 0.598 0.343 0.328- 71 0.92 66 2.25 66 0.452 0.566 0.308- 69 0.97 62 2.24 65 2.25 67 0.246 0.507 0.326- 70 0.97 68 1.52 68 0.123 0.654 0.325- 70 0.97 67 1.52 53 2.59 69 0.433 0.583 0.340- 66 0.97 70 0.155 0.563 0.312- 67 0.97 68 0.97 71 0.610 0.345 0.359- 65 0.92 72 0.331 0.460 0.381- 73 0.458 0.473 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) 0.660134910 0.662380370 0.001326770 0.410188910 0.912413340 0.001264910 0.410269590 0.662364750 0.001418760 0.160185530 0.912440140 0.001396960 0.910181080 0.412290050 0.001377820 0.910202270 0.162373550 0.001321240 0.660272530 0.412359240 0.001320350 0.160086590 0.162388390 0.001248520 0.910179980 0.912426280 0.001462720 0.910109350 0.662397750 0.001379140 0.660101430 0.912384980 0.001378810 0.160215600 0.662340180 0.001365050 0.660246810 0.162336450 0.001326200 0.410264770 0.412337800 0.001454100 0.410216110 0.162331950 0.001399980 0.160201490 0.412298960 0.001394740 0.743586880 0.745519970 0.080299130 0.743600630 0.495523470 0.080319980 0.493408390 0.745767950 0.080349720 0.993837320 0.495593930 0.080337540 0.493521010 0.995533510 0.080348530 0.243617430 0.245671100 0.080355430 0.243647890 0.995659260 0.080170660 0.993867270 0.245611450 0.080378730 0.493150490 0.495806260 0.080461250 0.243461060 0.745294100 0.080487320 0.243416180 0.495651730 0.080549470 0.994006080 0.745091860 0.080473450 0.743630820 0.245557290 0.080279920 0.743605690 0.995436190 0.080346070 0.493201670 0.245711910 0.080412860 0.994004660 0.994821570 0.080544110 0.327405830 0.328464460 0.158123320 0.077121490 0.578060180 0.157811520 0.077234520 0.328304430 0.157883520 0.827083550 0.577908330 0.157676240 0.577398950 0.078598930 0.157846980 0.577180700 0.828074750 0.157810800 0.327153470 0.078191980 0.157748530 0.827001570 0.828590910 0.157745950 0.577403580 0.577635980 0.157969040 0.577578970 0.328310400 0.157887330 0.327049500 0.578344200 0.158251250 0.826900240 0.328268120 0.157977100 0.327102870 0.828437720 0.157778100 0.076843130 0.078352290 0.157705690 0.078030140 0.826843850 0.158629460 0.827035390 0.078555600 0.157831440 0.413490590 0.408861260 0.237152440 0.411438720 0.159833490 0.236787030 0.160673320 0.407903950 0.236070100 0.660918950 0.160816010 0.237546620 0.160602130 0.659994030 0.237247620 0.909589570 0.911946800 0.236849960 0.908165180 0.661645930 0.236039310 0.660330580 0.911075800 0.236835170 0.160963300 0.159997320 0.236794900 0.910157490 0.410515200 0.236857930 0.910823320 0.160736020 0.236902350 0.661114480 0.410074940 0.238104850 0.411041930 0.910368060 0.236855480 0.412070860 0.660562530 0.237362560 0.161255050 0.911420510 0.236862410 0.660708520 0.660567690 0.236923770 0.598453100 0.342642540 0.327785520 0.451887700 0.565743800 0.307648580 0.246012680 0.506689600 0.325836150 0.122699860 0.654406270 0.325182860 0.433061680 0.583223840 0.340401540 0.155397830 0.562576960 0.311909130 0.610165430 0.344604250 0.358947400 0.330548660 0.460020230 0.381018010 0.458448960 0.473034500 0.381233250 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) 0.66013491 0.66238037 0.00132677 0.41018891 0.91241334 0.00126491 0.41026959 0.66236475 0.00141876 0.16018553 0.91244014 0.00139696 0.91018108 0.41229005 0.00137782 0.91020227 0.16237355 0.00132124 0.66027253 0.41235924 0.00132035 0.16008659 0.16238839 0.00124852 0.91017998 0.91242628 0.00146272 0.91010935 0.66239775 0.00137914 0.66010143 0.91238498 0.00137881 0.16021560 0.66234018 0.00136505 0.66024681 0.16233645 0.00132620 0.41026477 0.41233780 0.00145410 0.41021611 0.16233195 0.00139998 0.16020149 0.41229896 0.00139474 0.74358688 0.74551997 0.08029913 0.74360063 0.49552347 0.08031998 0.49340839 0.74576795 0.08034972 0.99383732 0.49559393 0.08033754 0.49352101 0.99553351 0.08034853 0.24361743 0.24567110 0.08035543 0.24364789 0.99565926 0.08017066 0.99386727 0.24561145 0.08037873 0.49315049 0.49580626 0.08046125 0.24346106 0.74529410 0.08048732 0.24341618 0.49565173 0.08054947 0.99400608 0.74509186 0.08047345 0.74363082 0.24555729 0.08027992 0.74360569 0.99543619 0.08034607 0.49320167 0.24571191 0.08041286 0.99400466 0.99482157 0.08054411 0.32740583 0.32846446 0.15812332 0.07712149 0.57806018 0.15781152 0.07723452 0.32830443 0.15788352 0.82708355 0.57790833 0.15767624 0.57739895 0.07859893 0.15784698 0.57718070 0.82807475 0.15781080 0.32715347 0.07819198 0.15774853 0.82700157 0.82859091 0.15774595 0.57740358 0.57763598 0.15796904 0.57757897 0.32831040 0.15788733 0.32704950 0.57834420 0.15825125 0.82690024 0.32826812 0.15797710 0.32710287 0.82843772 0.15777810 0.07684313 0.07835229 0.15770569 0.07803014 0.82684385 0.15862946 0.82703539 0.07855560 0.15783144 0.41349059 0.40886126 0.23715244 0.41143872 0.15983349 0.23678703 0.16067332 0.40790395 0.23607010 0.66091895 0.16081601 0.23754662 0.16060213 0.65999403 0.23724762 0.90958957 0.91194680 0.23684996 0.90816518 0.66164593 0.23603931 0.66033058 0.91107580 0.23683517 0.16096330 0.15999732 0.23679490 0.91015749 0.41051520 0.23685793 0.91082332 0.16073602 0.23690235 0.66111448 0.41007494 0.23810485 0.41104193 0.91036806 0.23685548 0.41207086 0.66056253 0.23736256 0.16125505 0.91142051 0.23686241 0.66070852 0.66056769 0.23692377 0.59845310 0.34264254 0.32778552 0.45188770 0.56574380 0.30764858 0.24601268 0.50668960 0.32583615 0.12269986 0.65440627 0.32518286 0.43306168 0.58322384 0.34040154 0.15539783 0.56257696 0.31190913 0.61016543 0.34460425 0.35894740 0.33054866 0.46002023 0.38101801 0.45844896 0.47303450 0.38123325 position of ions in cartesian coordinates (Angst): 10.99072066 6.35986909 0.03854587 9.60563967 8.76056970 0.03674869 8.22040257 6.35971912 0.04121840 6.83402608 8.76082703 0.04058506 12.37659430 3.95861784 0.04002900 10.99142987 1.55903552 0.03838521 9.60626707 3.95928217 0.03835935 2.67505556 1.55917800 0.03627252 15.14906176 8.76069395 0.04249554 13.76225830 6.36003597 0.04006734 12.37623726 8.76029740 0.04005776 5.44794310 6.35948321 0.03965800 8.21999334 1.55867930 0.03852931 6.83433750 3.95907631 0.04224511 5.44790335 1.55863609 0.04067280 4.06169593 3.95870339 0.04052056 12.37682432 7.15813697 2.33288345 10.99113393 4.75778653 2.33348919 9.60449540 7.16051796 2.33435321 13.76587337 4.75846305 2.33399936 10.99030664 9.55865102 2.33431864 4.06282697 2.35881996 2.33451910 8.22068575 9.55985842 2.32915109 12.38044031 2.35824723 2.33519602 8.21598623 4.76050175 2.33759343 6.83072791 7.15596827 2.33835083 5.44635059 4.75901802 2.34015643 15.15082343 7.15402646 2.33794787 9.60579389 2.35772721 2.33232536 13.76243067 9.55771660 2.33424717 6.83016840 2.35921180 2.33618758 16.53517158 9.55181531 2.34000071 5.45074124 3.15376340 4.59386393 4.05948524 5.55026574 4.58480538 2.67623015 3.15222687 4.58689716 12.37339688 5.54880774 4.58087517 6.83727284 0.75467047 4.58583558 10.98953406 7.95078968 4.58478447 4.06057064 0.75076313 4.58297537 13.76213406 7.95574561 4.58290042 9.60371058 5.54619277 4.58938172 8.22353149 3.15228419 4.58700785 6.83198623 5.55299277 4.59758060 10.98749678 3.15187823 4.58961588 8.21895859 7.95427475 4.58383445 1.28629392 0.75230235 4.58173077 5.44867892 7.93897115 4.60856851 9.60472657 0.75425444 4.58538411 6.85082982 3.92569618 6.88985052 5.44760821 1.53464704 6.87923448 4.04256355 3.91650454 6.85840594 8.21901681 1.54408074 6.90130240 5.43922276 6.33695656 6.89261573 15.13985797 8.75609020 6.88106275 13.73653581 6.35281734 6.85751141 12.37152045 8.74772727 6.88063307 2.67152078 1.53622006 6.87946312 12.36649397 3.94157655 6.88129430 10.98923783 1.54331271 6.88258481 9.60293878 3.93734938 6.91752033 9.60375911 8.74093187 6.88122312 8.23038255 6.34241504 6.89595502 6.84023147 8.75103701 6.88142445 10.98703171 6.34246458 6.88320711 8.53441034 3.28989475 9.52296015 8.14620504 5.43200957 8.93793347 5.53632560 4.86499853 9.46632625 4.98802867 6.28330548 9.44734660 8.03438257 5.59984481 9.88948597 4.84149666 5.40160304 9.06171272 8.67513840 3.30873018 10.42828795 6.21485818 4.41690089 11.06949242 7.70501979 4.54185787 11.07574566 -------------------------------------------------------------------------------------------------------- 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 4612 (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) : 0.4231237E+04 (-0.2539622E+05) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 232, dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem Tr[quadrupol] -14314.913408 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.012003 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66434045 Ewald energy TEWEN = 355392.78641952 -Hartree energ DENC = -405873.75301280 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.40938527 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00383541 eigenvalues EBANDS = 2470.32316810 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4231.23669298 eV energy without entropy = 4231.23285756 energy(sigma->0) = 4231.23541450 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11056 total energy-change (2. order) :-0.4336463E+04 (-0.3934855E+04) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 232, dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem Tr[quadrupol] -14314.913408 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.012003 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66434045 Ewald energy TEWEN = 355392.78641952 -Hartree energ DENC = -405873.75301280 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.40938527 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00195108 eigenvalues EBANDS = -1866.13409381 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -105.22635544 eV energy without entropy = -105.22440435 energy(sigma->0) = -105.22570507 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10272 total energy-change (2. order) :-0.3209112E+03 (-0.3005557E+03) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 232, dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem Tr[quadrupol] -14314.913408 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.012003 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66434045 Ewald energy TEWEN = 355392.78641952 -Hartree energ DENC = -405873.75301280 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.40938527 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00561719 eigenvalues EBANDS = -2187.05289984 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.13759319 eV energy without entropy = -426.14321038 energy(sigma->0) = -426.13946559 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11024 total energy-change (2. order) :-0.8404784E+01 (-0.8298275E+01) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 232, dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem Tr[quadrupol] -14314.913408 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.012003 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66434045 Ewald energy TEWEN = 355392.78641952 -Hartree energ DENC = -405873.75301280 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.40938527 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01089531 eigenvalues EBANDS = -2195.46296172 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.54237695 eV energy without entropy = -434.55327226 energy(sigma->0) = -434.54600872 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10936 total energy-change (2. order) :-0.2765770E+00 (-0.2758882E+00) number of electron 674.0000009 magnetization 69.7881544 augmentation part 188.7405605 magnetization 54.6232450 DIPCOR: dipole corrections for dipol direction 3 min pos 232, dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem Tr[quadrupol] -14314.913408 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.012003 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99111E+01 rms(broyden)= 0.99106E+01 rms(prec ) = 0.99794E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66434045 Ewald energy TEWEN = 355392.78641952 -Hartree energ DENC = -405873.75301280 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.40938527 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01098939 eigenvalues EBANDS = -2195.73963280 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.81895394 eV energy without entropy = -434.82994334 energy(sigma->0) = -434.82261707 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9707 total energy-change (2. order) : 0.5674673E+02 (-0.1152698E+02) number of electron 674.0000010 magnetization 66.5167443 augmentation part 198.5669354 magnetization 48.1919282 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 0.150755 electrons x Angstroem Tr[quadrupol] -14305.629295 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000665 eV added-field ion interaction -0.108985 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67754E+01 rms(broyden)= 0.67752E+01 rms(prec ) = 0.69858E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0498 1.0498 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.54268768 Ewald energy TEWEN = 355392.78641952 -Hartree energ DENC = -405141.34159590 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 378.68773534 PAW double counting = 52042.43090340 -50333.70466505 entropy T*S EENTRO = -0.00013009 eigenvalues EBANDS = -2789.42421246 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.07222422 eV energy without entropy = -378.07209414 energy(sigma->0) = -378.07218086 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10058 total energy-change (2. order) :-0.1401226E+03 (-0.1764336E+02) number of electron 674.0000009 magnetization 63.6290838 augmentation part 193.7293474 magnetization 52.5406360 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -2.077440 electrons x Angstroem Tr[quadrupol] -14326.899124 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.126260 eV added-field ion interaction -35.688113 eV (added to PSCEN) Broyden mixing: rms(total) = 0.93526E+01 rms(broyden)= 0.93524E+01 rms(prec ) = 0.10798E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8532 1.3704 0.3360 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1317.83796441 Ewald energy TEWEN = 355392.78641952 -Hartree energ DENC = -405925.05486357 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.92244385 PAW double counting = 57022.61525249 -55358.96066906 entropy T*S EENTRO = -0.00450069 eigenvalues EBANDS = -2051.28747006 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -518.19478980 eV energy without entropy = -518.19028911 energy(sigma->0) = -518.19328957 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10149 total energy-change (2. order) : 0.7662984E+02 (-0.7942047E+01) number of electron 674.0000010 magnetization 62.1953910 augmentation part 199.7602421 magnetization 49.3613354 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 2.119197 electrons x Angstroem Tr[quadrupol] -14319.310632 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.131387 eV added-field ion interaction 49.051288 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64052E+01 rms(broyden)= 0.64047E+01 rms(prec ) = 0.81168E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8057 1.6603 0.5074 0.2493 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1402.57223856 Ewald energy TEWEN = 355392.78641952 -Hartree energ DENC = -405393.70020543 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.95982981 PAW double counting = 60012.00389698 -58381.86379876 entropy T*S EENTRO = -0.00819972 eigenvalues EBANDS = -2562.26576360 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -441.56494933 eV energy without entropy = -441.55674961 energy(sigma->0) = -441.56221609 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10174 total energy-change (2. order) :-0.1260464E+02 (-0.4282826E+01) number of electron 674.0000010 magnetization 59.9792450 augmentation part 199.9129156 magnetization 46.9512140 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -2.251619 electrons x Angstroem Tr[quadrupol] -14309.799209 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.148320 eV added-field ion interaction -38.680317 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71188E+01 rms(broyden)= 0.71184E+01 rms(prec ) = 0.99387E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8104 2.1004 0.7177 0.2993 0.1242 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1314.82370073 Ewald energy TEWEN = 355392.78641952 -Hartree energ DENC = -405210.35857275 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.99204788 PAW double counting = 60866.75630909 -59245.24361018 entropy T*S EENTRO = 0.01768759 eigenvalues EBANDS = -2661.89420289 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -454.16958769 eV energy without entropy = -454.18727528 energy(sigma->0) = -454.17548355 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10426 total energy-change (2. order) : 0.6017050E+02 (-0.4331779E+01) number of electron 674.0000010 magnetization 57.9268095 augmentation part 201.3844079 magnetization 39.9100184 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 1.008285 electrons x Angstroem Tr[quadrupol] -14320.419623 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.029742 eV added-field ion interaction 20.329571 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42768E+01 rms(broyden)= 0.42764E+01 rms(prec ) = 0.50061E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7514 2.2766 0.7498 0.3642 0.2609 0.1053 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.95216683 Ewald energy TEWEN = 355392.78641952 -Hartree energ DENC = -405430.08543080 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.94665794 PAW double counting = 61882.80705985 -60270.33922510 entropy T*S EENTRO = 0.00711341 eigenvalues EBANDS = -2433.02448034 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.99908537 eV energy without entropy = -394.00619878 energy(sigma->0) = -394.00145651 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9600 total energy-change (2. order) : 0.1780806E+02 (-0.7614881E+00) number of electron 674.0000010 magnetization 56.8623541 augmentation part 201.1445678 magnetization 41.3274651 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.140097 electrons x Angstroem Tr[quadrupol] -14320.592961 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000574 eV added-field ion interaction 1.988710 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24880E+01 rms(broyden)= 0.24879E+01 rms(prec ) = 0.27833E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7181 1.9569 0.8258 0.8258 0.2962 0.2962 0.1078 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.64047354 Ewald energy TEWEN = 355392.78641952 -Hartree energ DENC = -405485.21161050 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.72286296 PAW double counting = 62462.94788627 -60853.84733301 entropy T*S EENTRO = -0.00036704 eigenvalues EBANDS = -2338.17998841 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.19102336 eV energy without entropy = -376.19065632 energy(sigma->0) = -376.19090101 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10146 total energy-change (2. order) : 0.9353748E+00 (-0.5050769E+00) number of electron 674.0000010 magnetization 55.9099332 augmentation part 201.0740045 magnetization 40.0742143 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 0.113153 electrons x Angstroem Tr[quadrupol] -14318.601744 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000375 eV added-field ion interaction 0.255806 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18810E+01 rms(broyden)= 0.18809E+01 rms(prec ) = 0.21672E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6809 1.9372 0.8438 0.8438 0.4884 0.2727 0.2727 0.1075 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.90776876 Ewald energy TEWEN = 355392.78641952 -Hartree energ DENC = -405446.61039331 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.47606309 PAW double counting = 61764.69776171 -60146.01513947 entropy T*S EENTRO = -0.00258437 eigenvalues EBANDS = -2384.44617777 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.25564852 eV energy without entropy = -375.25306415 energy(sigma->0) = -375.25478706 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10125 total energy-change (2. order) :-0.9244540E+00 (-0.1928077E+00) number of electron 674.0000010 magnetization 54.4286411 augmentation part 200.8993321 magnetization 38.3448014 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.033161 electrons x Angstroem Tr[quadrupol] -14318.220329 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000032 eV added-field ion interaction -0.272847 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13212E+01 rms(broyden)= 0.13212E+01 rms(prec ) = 0.13924E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6781 2.0150 0.9192 0.9192 0.6891 0.2855 0.2855 0.1074 0.2036 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.37945882 Ewald energy TEWEN = 355392.78641952 -Hartree energ DENC = -405447.25647359 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.15648881 PAW double counting = 61771.11123925 -60151.72162352 entropy T*S EENTRO = -0.00178493 eigenvalues EBANDS = -2382.58446017 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.18010251 eV energy without entropy = -376.17831758 energy(sigma->0) = -376.17950754 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10201 total energy-change (2. order) :-0.2432601E+01 (-0.9917230E-01) number of electron 674.0000010 magnetization 52.4000023 augmentation part 200.8607315 magnetization 35.9537890 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -0.215459 electrons x Angstroem Tr[quadrupol] -14318.392848 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001358 eV added-field ion interaction -1.129943 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11137E+01 rms(broyden)= 0.11136E+01 rms(prec ) = 0.12348E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6649 2.0330 1.0255 1.0255 0.6566 0.1075 0.3243 0.2908 0.2908 0.2300 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.52103646 Ewald energy TEWEN = 355392.78641952 -Hartree energ DENC = -405461.01728396 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.00771143 PAW double counting = 61925.40620856 -60306.96671326 entropy T*S EENTRO = -0.00927568 eigenvalues EBANDS = -2367.29143969 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.61270331 eV energy without entropy = -378.60342763 energy(sigma->0) = -378.60961141 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10911 total energy-change (2. order) :-0.5598651E+01 (-0.1446426E+00) number of electron 674.0000010 magnetization 49.9426015 augmentation part 200.7031894 magnetization 33.7563522 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.197889 electrons x Angstroem Tr[quadrupol] -14318.676344 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001146 eV added-field ion interaction -1.628230 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10979E+01 rms(broyden)= 0.10979E+01 rms(prec ) = 0.12506E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7072 2.0170 1.2095 1.2095 0.6381 0.5597 0.5597 0.2828 0.2828 0.1075 0.2057 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.02296190 Ewald energy TEWEN = 355392.78641952 -Hartree energ DENC = -405483.62766473 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.93047179 PAW double counting = 61911.01905837 -60291.26118856 entropy T*S EENTRO = 0.00313049 eigenvalues EBANDS = -2348.03517678 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.21135468 eV energy without entropy = -384.21448517 energy(sigma->0) = -384.21239818 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11410 total energy-change (2. order) :-0.4847239E+01 (-0.2073769E+00) number of electron 674.0000010 magnetization 47.0237405 augmentation part 200.3831419 magnetization 31.6774233 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.027395 electrons x Angstroem Tr[quadrupol] -14319.138991 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000022 eV added-field ion interaction -0.307142 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92294E+00 rms(broyden)= 0.92290E+00 rms(prec ) = 0.96435E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7385 2.0293 1.4176 1.4176 0.9596 0.5861 0.5861 0.1075 0.2855 0.2855 0.2452 0.2035 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.34517362 Ewald energy TEWEN = 355392.78641952 -Hartree energ DENC = -405510.06549063 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.22664074 PAW double counting = 61811.00233828 -60189.00464708 entropy T*S EENTRO = 0.00171203 eigenvalues EBANDS = -2327.30137386 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.05859407 eV energy without entropy = -389.06030610 energy(sigma->0) = -389.05916475 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10876 total energy-change (2. order) :-0.4691429E+01 (-0.1084273E+00) number of electron 674.0000010 magnetization 44.9278970 augmentation part 200.2172897 magnetization 30.2240535 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.102598 electrons x Angstroem Tr[quadrupol] -14319.606779 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000308 eV added-field ion interaction 1.150288 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76766E+00 rms(broyden)= 0.76763E+00 rms(prec ) = 0.82654E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7411 2.0567 1.4540 1.4540 0.9536 0.6204 0.6204 0.6148 0.1075 0.2833 0.2833 0.2420 0.2030 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.80231746 Ewald energy TEWEN = 355392.78641952 -Hartree energ DENC = -405531.89463843 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.14449894 PAW double counting = 61764.17956565 -60140.96378066 entropy T*S EENTRO = -0.00367475 eigenvalues EBANDS = -2309.75136439 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.75002334 eV energy without entropy = -393.74634860 energy(sigma->0) = -393.74879843 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10570 total energy-change (2. order) :-0.2006226E+01 (-0.5418695E-01) number of electron 674.0000010 magnetization 42.5828722 augmentation part 200.1652926 magnetization 28.5395204 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 0.070202 electrons x Angstroem Tr[quadrupol] -14319.599761 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000144 eV added-field ion interaction 0.368163 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71630E+00 rms(broyden)= 0.71629E+00 rms(prec ) = 0.74405E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7435 2.0639 2.0639 0.9616 0.9616 0.7901 0.7901 0.6458 0.1075 0.2834 0.2834 0.2729 0.2394 0.2022 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.02035668 Ewald energy TEWEN = 355392.78641952 -Hartree energ DENC = -405534.97588568 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.06721586 PAW double counting = 61728.26965996 -60104.56237449 entropy T*S EENTRO = -0.00255639 eigenvalues EBANDS = -2307.30971841 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -395.75624964 eV energy without entropy = -395.75369324 energy(sigma->0) = -395.75539751 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11062 total energy-change (2. order) :-0.2169542E+01 (-0.5043959E-01) number of electron 674.0000010 magnetization 40.5766906 augmentation part 200.1583158 magnetization 27.2022333 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 0.025867 electrons x Angstroem Tr[quadrupol] -14319.655185 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000020 eV added-field ion interaction 0.058478 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61453E+00 rms(broyden)= 0.61452E+00 rms(prec ) = 0.64588E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7463 2.2457 2.2457 0.9019 0.9019 0.9009 0.9009 0.5660 0.4010 0.1075 0.2850 0.2850 0.2750 0.2030 0.2282 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.71079570 Ewald energy TEWEN = 355392.78641952 -Hartree energ DENC = -405533.82203555 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.64756035 PAW double counting = 61668.85861089 -60044.53826260 entropy T*S EENTRO = -0.00966297 eigenvalues EBANDS = -2309.50984997 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.92579131 eV energy without entropy = -397.91612834 energy(sigma->0) = -397.92257032 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11238 total energy-change (2. order) :-0.2059150E+01 (-0.4202229E-01) number of electron 674.0000010 magnetization 39.0961627 augmentation part 200.1548361 magnetization 26.5682645 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.015182 electrons x Angstroem Tr[quadrupol] -14319.690079 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000007 eV added-field ion interaction -0.487284 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58416E+00 rms(broyden)= 0.58415E+00 rms(prec ) = 0.61812E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7267 2.2502 2.2502 0.9367 0.9367 0.9384 0.9384 0.4990 0.4189 0.4189 0.1075 0.2841 0.2841 0.2405 0.2042 0.1932 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.16504669 Ewald energy TEWEN = 355392.78641952 -Hartree energ DENC = -405532.31731473 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.18239087 PAW double counting = 61621.29664723 -59996.53323284 entropy T*S EENTRO = -0.01973027 eigenvalues EBANDS = -2311.49580155 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.98494177 eV energy without entropy = -399.96521149 energy(sigma->0) = -399.97836501 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10920 total energy-change (2. order) :-0.1308292E+01 (-0.2070090E-01) number of electron 674.0000010 magnetization 35.0473536 augmentation part 200.1531435 magnetization 23.2268519 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.023827 electrons x Angstroem Tr[quadrupol] -14319.895297 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000017 eV added-field ion interaction -1.120233 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54455E+00 rms(broyden)= 0.54455E+00 rms(prec ) = 0.55964E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7963 2.6801 1.9649 1.2926 1.2926 1.0514 1.0514 0.5774 0.5774 0.6026 0.1075 0.2840 0.2840 0.3161 0.2462 0.2028 0.2094 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.53208844 Ewald energy TEWEN = 355392.78641952 -Hartree energ DENC = -405532.30745565 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.11980201 PAW double counting = 61616.45908342 -59991.77727274 entropy T*S EENTRO = -0.02430933 eigenvalues EBANDS = -2311.03222267 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.29323369 eV energy without entropy = -401.26892436 energy(sigma->0) = -401.28513058 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12764 total energy-change (2. order) :-0.3230367E+01 (-0.1032255E+00) number of electron 674.0000010 magnetization 29.7698784 augmentation part 200.1098922 magnetization 19.5825275 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.001394 electrons x Angstroem Tr[quadrupol] -14320.423858 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.065537 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49706E+00 rms(broyden)= 0.49704E+00 rms(prec ) = 0.50817E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8848 4.1603 1.9733 1.4917 1.4917 0.9737 0.9737 0.7002 0.6088 0.6088 0.4289 0.1075 0.2839 0.2839 0.3023 0.2432 0.2021 0.2066 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.58680107 Ewald energy TEWEN = 355392.78641952 -Hartree energ DENC = -405534.85567101 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.43760454 PAW double counting = 61635.99391381 -60011.99527143 entropy T*S EENTRO = -0.01154493 eigenvalues EBANDS = -2309.41648509 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.52360022 eV energy without entropy = -404.51205529 energy(sigma->0) = -404.51975191 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13655 total energy-change (2. order) :-0.3618186E+01 (-0.1421824E+00) number of electron 674.0000010 magnetization 24.9001670 augmentation part 200.0460587 magnetization 16.7557241 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.012170 electrons x Angstroem Tr[quadrupol] -14320.661051 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000004 eV added-field ion interaction -0.572190 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53516E+00 rms(broyden)= 0.53514E+00 rms(prec ) = 0.55663E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9760 6.0083 2.0700 1.5562 1.5562 0.9553 0.9553 0.7588 0.6460 0.6460 0.4971 0.1075 0.3421 0.2836 0.2836 0.2466 0.2466 0.2028 0.2056 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.08014311 Ewald energy TEWEN = 355392.78641952 -Hartree energ DENC = -405528.57346523 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.46518286 PAW double counting = 61606.37611911 -59982.83986884 entropy T*S EENTRO = -0.02393806 eigenvalues EBANDS = -2315.36301224 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.14178647 eV energy without entropy = -408.11784841 energy(sigma->0) = -408.13380711 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13149 total energy-change (2. order) :-0.2927572E+01 (-0.1008504E+00) number of electron 674.0000010 magnetization 22.1395032 augmentation part 200.0230228 magnetization 16.2347268 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.042935 electrons x Angstroem Tr[quadrupol] -14320.533578 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000054 eV added-field ion interaction -1.762376 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62976E+00 rms(broyden)= 0.62975E+00 rms(prec ) = 0.67022E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9729 6.6163 2.0775 1.6028 1.6028 0.9796 0.9796 0.7122 0.6614 0.6614 0.4560 0.1075 0.3785 0.2836 0.2836 0.2515 0.2515 0.2033 0.2072 0.1691 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.88990759 Ewald energy TEWEN = 355392.78641952 -Hartree energ DENC = -405511.08307508 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.95902290 PAW double counting = 61531.84279291 -59908.42274981 entropy T*S EENTRO = -0.03091131 eigenvalues EBANDS = -2331.96139875 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.06935872 eV energy without entropy = -411.03844741 energy(sigma->0) = -411.05905495 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11486 total energy-change (2. order) :-0.1202685E+01 (-0.2579486E-01) number of electron 674.0000010 magnetization 21.5165451 augmentation part 200.0212099 magnetization 16.9440030 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.058985 electrons x Angstroem Tr[quadrupol] -14320.398630 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000102 eV added-field ion interaction -2.245221 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61277E+00 rms(broyden)= 0.61276E+00 rms(prec ) = 0.65006E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9256 6.5650 2.0797 1.5931 1.5931 0.9739 0.9739 0.7223 0.6579 0.6579 0.4676 0.3817 0.1075 0.2838 0.2838 0.2560 0.2545 0.2031 0.2072 0.1768 0.0730 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.40701528 Ewald energy TEWEN = 355392.78641952 -Hartree energ DENC = -405498.73414138 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.77254300 PAW double counting = 61497.47482274 -59874.24668333 entropy T*S EENTRO = -0.02310462 eigenvalues EBANDS = -2343.65954803 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.27204351 eV energy without entropy = -412.24893890 energy(sigma->0) = -412.26434197 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10345 total energy-change (2. order) :-0.2438867E+00 (-0.2347218E-02) number of electron 674.0000010 magnetization 22.5233016 augmentation part 200.0251316 magnetization 18.2775495 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.059155 electrons x Angstroem Tr[quadrupol] -14320.375670 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000102 eV added-field ion interaction -2.075211 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61448E+00 rms(broyden)= 0.61448E+00 rms(prec ) = 0.65040E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9188 6.4257 2.0560 1.5543 1.5543 0.7878 0.9569 0.9569 0.7060 0.6495 0.6495 0.4703 0.4703 0.1075 0.2848 0.2848 0.2807 0.2807 0.2405 0.2021 0.2058 0.1708 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.57702458 Ewald energy TEWEN = 355392.78641952 -Hartree energ DENC = -405495.90163130 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.51771613 PAW double counting = 61492.86287445 -59869.71206832 entropy T*S EENTRO = -0.01923848 eigenvalues EBANDS = -2346.57766013 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.51593024 eV energy without entropy = -412.49669176 energy(sigma->0) = -412.50951742 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10166 total energy-change (2. order) : 0.2905464E+00 (-0.1601148E-02) number of electron 674.0000010 magnetization 24.8516121 augmentation part 200.0338396 magnetization 20.0178256 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.056014 electrons x Angstroem Tr[quadrupol] -14320.454356 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000092 eV added-field ion interaction -1.797875 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58938E+00 rms(broyden)= 0.58938E+00 rms(prec ) = 0.62249E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9492 6.2856 2.0081 2.0398 1.5426 1.5426 0.9639 0.9639 0.6876 0.6554 0.6554 0.5258 0.5258 0.1075 0.4110 0.2838 0.2838 0.3240 0.2528 0.2457 0.2026 0.2059 0.1697 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.85437086 Ewald energy TEWEN = 355392.78641952 -Hartree energ DENC = -405500.35687041 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.81043240 PAW double counting = 61506.30500203 -59883.11581130 entropy T*S EENTRO = -0.02673881 eigenvalues EBANDS = -2342.43282147 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.22538387 eV energy without entropy = -412.19864506 energy(sigma->0) = -412.21647093 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11570 total energy-change (2. order) : 0.3455169E+00 (-0.5122539E-02) number of electron 674.0000010 magnetization 28.1104065 augmentation part 200.0444605 magnetization 21.8677351 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.055492 electrons x Angstroem Tr[quadrupol] -14320.601910 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000090 eV added-field ion interaction -1.781135 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53509E+00 rms(broyden)= 0.53508E+00 rms(prec ) = 0.56150E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0119 6.3051 3.6859 2.0436 1.5582 1.5582 0.9982 0.9982 0.7091 0.6580 0.6580 0.6295 0.6295 0.4750 0.1075 0.3375 0.2840 0.2840 0.2755 0.2596 0.2418 0.2025 0.2057 0.1697 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.87111244 Ewald energy TEWEN = 355392.78641952 -Hartree energ DENC = -405507.86011665 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.21891707 PAW double counting = 61540.27863601 -59917.20475684 entropy T*S EENTRO = -0.03213825 eigenvalues EBANDS = -2334.88857356 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.87986695 eV energy without entropy = -411.84772870 energy(sigma->0) = -411.86915420 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12901 total energy-change (2. order) : 0.7046087E-01 (-0.9273821E-02) number of electron 674.0000010 magnetization 34.1874388 augmentation part 200.0656427 magnetization 26.0604431 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.061532 electrons x Angstroem Tr[quadrupol] -14320.694009 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000111 eV added-field ion interaction -1.975005 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51478E+00 rms(broyden)= 0.51477E+00 rms(prec ) = 0.54082E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1361 6.4266 6.8016 2.0687 1.5976 1.5976 1.0860 1.0860 0.7207 0.7207 0.7205 0.6374 0.6374 0.5343 0.1075 0.3832 0.2841 0.2841 0.3067 0.2593 0.2437 0.2060 0.2025 0.1694 0.1856 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.67722232 Ewald energy TEWEN = 355392.78641952 -Hartree energ DENC = -405512.06163712 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.52464080 PAW double counting = 61574.32687453 -59951.55012957 entropy T*S EENTRO = -0.02033350 eigenvalues EBANDS = -2330.44309637 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.80940608 eV energy without entropy = -411.78907258 energy(sigma->0) = -411.80262825 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14843 total energy-change (2. order) : 0.5336559E+00 (-0.2938996E-01) number of electron 674.0000010 magnetization 34.6576028 augmentation part 200.1062990 magnetization 24.5694753 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.080953 electrons x Angstroem Tr[quadrupol] -14320.648740 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000192 eV added-field ion interaction -2.356813 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66456E+00 rms(broyden)= 0.66454E+00 rms(prec ) = 0.67792E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0900 6.7762 6.4309 2.0692 1.5972 1.5972 1.0857 1.0857 0.7206 0.7206 0.7210 0.6374 0.6374 0.5344 0.3831 0.1075 0.2841 0.2841 0.3067 0.2593 0.2437 0.2060 0.2025 0.1856 0.1694 0.0036 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.29533340 Ewald energy TEWEN = 355392.78641952 -Hartree energ DENC = -405507.79968301 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.62953864 PAW double counting = 61615.58516460 -59993.54772382 entropy T*S EENTRO = -0.00362815 eigenvalues EBANDS = -2334.17180464 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.27575014 eV energy without entropy = -411.27212199 energy(sigma->0) = -411.27454076 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10370 total energy-change (2. order) :-0.2900236E+00 (-0.4363292E-03) number of electron 674.0000010 magnetization 23.9420397 augmentation part 200.1049440 magnetization 13.7891590 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.082814 electrons x Angstroem Tr[quadrupol] -14320.662190 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000201 eV added-field ion interaction -2.411000 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68837E+00 rms(broyden)= 0.68837E+00 rms(prec ) = 0.70182E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0328 8.1050 2.7546 2.1265 1.4147 1.6155 1.6155 1.1058 1.1058 0.7697 0.6974 0.6974 0.6348 0.6348 0.5630 0.4541 0.1075 0.2840 0.2840 0.3366 0.2896 0.2538 0.2435 0.2058 0.2025 0.1695 0.1814 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.24113743 Ewald energy TEWEN = 355392.78641952 -Hartree energ DENC = -405508.42232606 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.37577866 PAW double counting = 61621.66505874 -59999.66884546 entropy T*S EENTRO = -0.00192593 eigenvalues EBANDS = -2333.49170392 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.56577371 eV energy without entropy = -411.56384778 energy(sigma->0) = -411.56513173 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16690 total energy-change (2. order) :-0.1579777E+01 (-0.4702954E-01) number of electron 674.0000010 magnetization 17.0007954 augmentation part 200.1093901 magnetization 10.1262080 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.054412 electrons x Angstroem Tr[quadrupol] -14320.020969 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000087 eV added-field ion interaction -1.746471 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47369E+00 rms(broyden)= 0.47367E+00 rms(prec ) = 0.48084E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1595 11.3160 2.3496 2.3496 2.0730 1.6846 1.6846 1.1838 1.1838 0.7171 0.7171 0.6896 0.6896 0.6212 0.6212 0.5128 0.1075 0.3856 0.2840 0.2840 0.3122 0.2795 0.2572 0.2435 0.2058 0.2025 0.1695 0.1805 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.90578003 Ewald energy TEWEN = 355392.78641952 -Hartree energ DENC = -405475.13242054 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.19730594 PAW double counting = 61492.10989960 -59869.41313648 entropy T*S EENTRO = -0.02471608 eigenvalues EBANDS = -2367.52531580 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.14555049 eV energy without entropy = -413.12083441 energy(sigma->0) = -413.13731180 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15978 total energy-change (2. order) :-0.3195101E+00 (-0.2372308E-01) number of electron 674.0000010 magnetization 11.0298571 augmentation part 200.1227880 magnetization 7.4922013 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.013916 electrons x Angstroem Tr[quadrupol] -14319.348509 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000006 eV added-field ion interaction -0.363620 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55076E+00 rms(broyden)= 0.55073E+00 rms(prec ) = 0.55664E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2441 14.2370 2.4143 2.4143 2.0581 1.7054 1.7054 1.2266 1.2266 0.7176 0.7176 0.7044 0.7044 0.5591 0.5591 0.5202 0.5202 0.1075 0.3570 0.2840 0.2840 0.2999 0.2629 0.2450 0.2450 0.2025 0.2058 0.1695 0.1802 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.28871164 Ewald energy TEWEN = 355392.78641952 -Hartree energ DENC = -405441.05566395 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.46517324 PAW double counting = 61473.21279547 -59851.08691422 entropy T*S EENTRO = -0.01791033 eigenvalues EBANDS = -2402.00830528 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.46506061 eV energy without entropy = -413.44715027 energy(sigma->0) = -413.45909049 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15293 total energy-change (2. order) :-0.1115241E+01 (-0.1470852E-01) number of electron 674.0000010 magnetization 6.4094930 augmentation part 200.1350257 magnetization 4.6862694 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.014400 electrons x Angstroem Tr[quadrupol] -14318.812911 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000006 eV added-field ion interaction 0.376262 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43367E+00 rms(broyden)= 0.43366E+00 rms(prec ) = 0.44091E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2717 16.0619 2.3802 2.3802 2.0651 1.6989 1.6989 1.2439 1.2439 0.7169 0.7169 0.6946 0.6946 0.5652 0.5652 0.5563 0.5563 0.1075 0.3621 0.2840 0.2840 0.3012 0.2685 0.2456 0.2456 0.2058 0.2026 0.1696 0.1800 0.1846 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.02859355 Ewald energy TEWEN = 355392.78641952 -Hartree energ DENC = -405416.11864437 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.13868257 PAW double counting = 61454.57147191 -59832.73405317 entropy T*S EENTRO = 0.01391324 eigenvalues EBANDS = -2427.21731770 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.58030113 eV energy without entropy = -414.59421437 energy(sigma->0) = -414.58493888 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14018 total energy-change (2. order) :-0.5034861E+00 (-0.6712046E-02) number of electron 674.0000010 magnetization 5.2450807 augmentation part 200.1572716 magnetization 4.1199975 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.034819 electrons x Angstroem Tr[quadrupol] -14318.388378 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000035 eV added-field ion interaction 0.598153 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23313E+00 rms(broyden)= 0.23312E+00 rms(prec ) = 0.23870E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2373 16.2203 2.3848 2.3848 2.0672 1.6943 1.6943 1.2442 1.2442 0.7158 0.7158 0.6843 0.6843 0.5635 0.5635 0.5522 0.5522 0.1075 0.3570 0.2841 0.2841 0.2994 0.2646 0.2414 0.2414 0.2026 0.2058 0.1693 0.1803 0.1576 0.1576 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.25045492 Ewald energy TEWEN = 355392.78641952 -Hartree energ DENC = -405397.81766682 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.50867605 PAW double counting = 61433.89247569 -59812.13074181 entropy T*S EENTRO = 0.01261913 eigenvalues EBANDS = -2445.53665724 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.08378725 eV energy without entropy = -415.09640638 energy(sigma->0) = -415.08799363 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10687 total energy-change (2. order) : 0.2234579E-01 (-0.7165468E-03) number of electron 674.0000010 magnetization 5.1767526 augmentation part 200.1659487 magnetization 4.2528267 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.038154 electrons x Angstroem Tr[quadrupol] -14318.231672 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000043 eV added-field ion interaction 0.541599 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19358E+00 rms(broyden)= 0.19358E+00 rms(prec ) = 0.19741E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2437 16.4020 2.4972 2.4972 2.0279 1.6957 1.6957 1.2324 1.2324 0.6370 0.6370 0.7002 0.7002 0.6889 0.6889 0.5856 0.5856 0.5131 0.5131 0.1075 0.3559 0.2840 0.2840 0.3014 0.2653 0.2512 0.2439 0.2025 0.2058 0.1802 0.1694 0.1720 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.19389424 Ewald energy TEWEN = 355392.78641952 -Hartree energ DENC = -405391.54378124 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.50021660 PAW double counting = 61429.70877795 -59807.96851152 entropy T*S EENTRO = 0.00836117 eigenvalues EBANDS = -2451.69745149 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.06144146 eV energy without entropy = -415.06980263 energy(sigma->0) = -415.06422851 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10651 total energy-change (2. order) :-0.7601520E-01 (-0.6671819E-03) number of electron 674.0000010 magnetization 3.8509773 augmentation part 200.1797719 magnetization 2.9976863 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.041329 electrons x Angstroem Tr[quadrupol] -14318.026557 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000050 eV added-field ion interaction 0.586682 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17472E+00 rms(broyden)= 0.17471E+00 rms(prec ) = 0.17915E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3247 18.9815 2.3249 2.3249 1.9239 1.9239 1.6977 1.3810 1.3810 1.0042 1.0042 0.6815 0.6815 0.6762 0.6762 0.6008 0.6008 0.5917 0.5917 0.1075 0.3723 0.2840 0.2840 0.3216 0.2979 0.2580 0.2435 0.2481 0.2025 0.2058 0.1802 0.1697 0.1686 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.23896955 Ewald energy TEWEN = 355392.78641952 -Hartree energ DENC = -405384.43760829 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.39946413 PAW double counting = 61442.71075935 -59821.13889536 entropy T*S EENTRO = 0.00774128 eigenvalues EBANDS = -2458.65494016 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.13745666 eV energy without entropy = -415.14519794 energy(sigma->0) = -415.14003708 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13279 total energy-change (2. order) :-0.4468779E+00 (-0.3082640E-02) number of electron 674.0000010 magnetization 2.5156281 augmentation part 200.2184930 magnetization 1.9856816 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.062740 electrons x Angstroem Tr[quadrupol] -14317.237675 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000115 eV added-field ion interaction 0.516220 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13200E+00 rms(broyden)= 0.13199E+00 rms(prec ) = 0.13981E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3476 20.4139 2.1771 2.1771 2.1181 2.1181 1.4896 1.4896 1.5472 1.0393 1.0393 0.7149 0.7149 0.6795 0.6795 0.6011 0.6011 0.6397 0.5467 0.4040 0.1075 0.3595 0.2840 0.2840 0.3053 0.2723 0.2542 0.2435 0.2424 0.2025 0.2058 0.1803 0.1696 0.1682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.16844247 Ewald energy TEWEN = 355392.78641952 -Hartree energ DENC = -405358.04280757 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.81502303 PAW double counting = 61472.81650666 -59851.79935845 entropy T*S EENTRO = 0.00256496 eigenvalues EBANDS = -2484.28175849 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.58433456 eV energy without entropy = -415.58689953 energy(sigma->0) = -415.58518955 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12126 total energy-change (2. order) :-0.2238221E+00 (-0.1591034E-02) number of electron 674.0000010 magnetization 1.7027822 augmentation part 200.2336230 magnetization 1.4610571 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 0.074531 electrons x Angstroem Tr[quadrupol] -14316.737723 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000163 eV added-field ion interaction -0.053881 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11136E+00 rms(broyden)= 0.11135E+00 rms(prec ) = 0.11864E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3468 21.0637 2.1487 2.1487 2.1674 2.1674 1.5437 1.5437 1.5409 1.0920 1.0920 0.7759 0.7759 0.6800 0.6800 0.6440 0.5846 0.5846 0.5150 0.5150 0.1075 0.3722 0.2840 0.2840 0.3178 0.2915 0.2573 0.2437 0.2516 0.2058 0.2025 0.1916 0.1801 0.1697 0.1684 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.59829445 Ewald energy TEWEN = 355392.78641952 -Hartree energ DENC = -405342.69478228 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.50233828 PAW double counting = 61473.61921136 -59852.75427837 entropy T*S EENTRO = 0.00071393 eigenvalues EBANDS = -2498.81670687 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.80815667 eV energy without entropy = -415.80887060 energy(sigma->0) = -415.80839465 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11347 total energy-change (2. order) :-0.1790070E+00 (-0.9767911E-03) number of electron 674.0000010 magnetization 1.3806241 augmentation part 200.2417769 magnetization 1.3046356 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.105519 electrons x Angstroem Tr[quadrupol] -14316.644021 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000326 eV added-field ion interaction 4.016495 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84845E-01 rms(broyden)= 0.84843E-01 rms(prec ) = 0.94155E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3429 21.3763 2.1067 2.1067 2.1594 2.1594 1.6829 1.6829 1.5973 1.1484 1.1484 0.8319 0.8319 0.6700 0.6700 0.5837 0.5837 0.6460 0.5773 0.5773 0.1075 0.3949 0.3537 0.2840 0.2840 0.2981 0.2915 0.2570 0.2434 0.2486 0.2025 0.2058 0.1803 0.1695 0.1736 0.1673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.66850714 Ewald energy TEWEN = 355392.78641952 -Hartree energ DENC = -405331.95664537 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.27489290 PAW double counting = 61469.66068239 -59848.78416166 entropy T*S EENTRO = -0.00008142 eigenvalues EBANDS = -2513.58741046 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.98716364 eV energy without entropy = -415.98708223 energy(sigma->0) = -415.98713650 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11852 total energy-change (2. order) :-0.1969227E+00 (-0.1644569E-02) number of electron 674.0000010 magnetization 0.8658940 augmentation part 200.2446773 magnetization 0.8665562 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.125983 electrons x Angstroem Tr[quadrupol] -14316.269863 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000464 eV added-field ion interaction 7.050790 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72276E-01 rms(broyden)= 0.72274E-01 rms(prec ) = 0.84510E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3549 22.1510 2.4325 2.4325 2.0449 2.0449 1.6907 1.4971 1.4971 1.1267 1.1267 0.9233 0.9233 0.8115 0.6705 0.6705 0.6024 0.6024 0.6034 0.6034 0.5169 0.1075 0.3773 0.3393 0.2840 0.2840 0.3022 0.2696 0.2537 0.2436 0.2485 0.2025 0.2058 0.1803 0.1695 0.1706 0.1672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.70266376 Ewald energy TEWEN = 355392.78641952 -Hartree energ DENC = -405317.30849922 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.05071535 PAW double counting = 61469.90220114 -59848.93355764 entropy T*S EENTRO = -0.00059149 eigenvalues EBANDS = -2531.33407111 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.18408638 eV energy without entropy = -416.18349488 energy(sigma->0) = -416.18388921 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12192 total energy-change (2. order) :-0.6099501E-01 (-0.1875471E-02) number of electron 674.0000010 magnetization 0.3566830 augmentation part 200.2378500 magnetization 0.4596812 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.130410 electrons x Angstroem Tr[quadrupol] -14315.682240 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000498 eV added-field ion interaction 8.076722 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65537E-01 rms(broyden)= 0.65534E-01 rms(prec ) = 0.67698E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3598 22.8358 2.4711 2.4711 2.0609 2.0609 2.0023 1.3494 1.3494 1.4142 1.0374 1.0374 0.6851 0.6851 0.7501 0.7501 0.7360 0.7360 0.5986 0.5986 0.5375 0.4084 0.1075 0.3591 0.2840 0.2840 0.3110 0.2919 0.2633 0.2511 0.2435 0.2463 0.2025 0.2058 0.1803 0.1698 0.1691 0.1673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.72856223 Ewald energy TEWEN = 355392.78641952 -Hartree energ DENC = -405299.99939039 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.97001662 PAW double counting = 61470.79854534 -59849.70053380 entropy T*S EENTRO = -0.00097043 eigenvalues EBANDS = -2549.77836379 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.24508139 eV energy without entropy = -416.24411096 energy(sigma->0) = -416.24475791 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11249 total energy-change (2. order) :-0.5613709E-01 (-0.7875928E-03) number of electron 674.0000010 magnetization 0.2975475 augmentation part 200.2333322 magnetization 0.4763956 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.129234 electrons x Angstroem Tr[quadrupol] -14315.276941 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000489 eV added-field ion interaction 8.003898 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54717E-01 rms(broyden)= 0.54716E-01 rms(prec ) = 0.56929E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3712 23.2135 2.5542 2.4772 2.4772 2.0702 2.0702 1.3815 1.3815 1.4670 1.0632 1.0632 0.9516 0.7774 0.7774 0.6717 0.6717 0.5932 0.5932 0.6409 0.5560 0.5560 0.1075 0.3793 0.3546 0.2840 0.2840 0.3076 0.2918 0.2577 0.2500 0.2443 0.2423 0.2025 0.2058 0.1803 0.1699 0.1691 0.1673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.65574692 Ewald energy TEWEN = 355392.78641952 -Hartree energ DENC = -405288.60225514 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.90705093 PAW double counting = 61466.02916942 -59844.79536114 entropy T*S EENTRO = -0.00050651 eigenvalues EBANDS = -2561.23211578 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.30121848 eV energy without entropy = -416.30071196 energy(sigma->0) = -416.30104964 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10939 total energy-change (2. order) :-0.1002618E+00 (-0.4233327E-03) number of electron 674.0000010 magnetization 0.3776825 augmentation part 200.2320592 magnetization 0.5270067 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.125409 electrons x Angstroem Tr[quadrupol] -14315.057139 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000460 eV added-field ion interaction 7.392837 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50590E-01 rms(broyden)= 0.50589E-01 rms(prec ) = 0.53597E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3774 23.3659 3.2891 2.3666 2.3666 2.0793 2.0793 1.6939 1.4460 1.4460 1.1082 1.1082 0.8359 0.8359 0.8179 0.6650 0.6650 0.6582 0.6582 0.5909 0.5909 0.5512 0.4260 0.1075 0.3748 0.3451 0.2840 0.2840 0.3039 0.2887 0.2025 0.2058 0.2565 0.2496 0.2423 0.2423 0.1803 0.1699 0.1691 0.1673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.04471505 Ewald energy TEWEN = 355392.78641952 -Hartree energ DENC = -405282.42464113 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.80323045 PAW double counting = 61460.70585032 -59839.36000136 entropy T*S EENTRO = 0.00009743 eigenvalues EBANDS = -2566.90778381 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.40148023 eV energy without entropy = -416.40157766 energy(sigma->0) = -416.40151271 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11969 total energy-change (2. order) :-0.4059781E-01 (-0.8881282E-03) number of electron 674.0000010 magnetization 0.1639449 augmentation part 200.2343716 magnetization 0.2590094 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.118916 electrons x Angstroem Tr[quadrupol] -14314.624380 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000414 eV added-field ion interaction 6.655255 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47127E-01 rms(broyden)= 0.47126E-01 rms(prec ) = 0.51502E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3885 23.4540 4.3430 2.0811 2.0811 2.0959 2.0959 2.0137 1.4833 1.4833 1.1849 1.1849 0.8751 0.8751 0.7767 0.7767 0.6800 0.6800 0.6844 0.5936 0.5936 0.5408 0.5408 0.1075 0.3846 0.3682 0.2840 0.2840 0.3207 0.3041 0.2839 0.2025 0.2058 0.2557 0.2501 0.2432 0.2406 0.1803 0.1699 0.1691 0.1673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.30717921 Ewald energy TEWEN = 355392.78641952 -Hartree energ DENC = -405270.44702946 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.74633840 PAW double counting = 61462.07574848 -59840.67862204 entropy T*S EENTRO = -0.00008366 eigenvalues EBANDS = -2578.18266179 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.44207804 eV energy without entropy = -416.44199438 energy(sigma->0) = -416.44205015 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11807 total energy-change (2. order) :-0.3732702E-01 (-0.6122459E-03) number of electron 674.0000010 magnetization -0.1697207 augmentation part 200.2372995 magnetization -0.0588094 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.107926 electrons x Angstroem Tr[quadrupol] -14314.193908 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000341 eV added-field ion interaction 5.396184 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35284E-01 rms(broyden)= 0.35283E-01 rms(prec ) = 0.39265E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4110 23.6944 5.2600 2.3335 2.3335 2.0750 2.0750 2.1013 1.3997 1.3997 1.1086 1.1086 1.0620 1.0620 0.8110 0.8110 0.6824 0.6824 0.5925 0.5925 0.6682 0.6124 0.5424 0.4403 0.1075 0.3897 0.3585 0.2840 0.2840 0.3129 0.3000 0.2806 0.2025 0.2058 0.2565 0.2495 0.2430 0.2410 0.1803 0.1699 0.1691 0.1673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.04818078 Ewald energy TEWEN = 355392.78641952 -Hartree energ DENC = -405258.82164410 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.68383180 PAW double counting = 61465.40506584 -59844.02831149 entropy T*S EENTRO = -0.00019059 eigenvalues EBANDS = -2588.50339013 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.47940506 eV energy without entropy = -416.47921447 energy(sigma->0) = -416.47934153 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11695 total energy-change (2. order) :-0.1026751E+00 (-0.4882855E-03) number of electron 674.0000010 magnetization -0.3490800 augmentation part 200.2408124 magnetization -0.2180317 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.095521 electrons x Angstroem Tr[quadrupol] -14313.947568 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000267 eV added-field ion interaction 4.490947 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27604E-01 rms(broyden)= 0.27603E-01 rms(prec ) = 0.31268E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4288 23.8654 6.3582 2.4335 2.4335 2.0754 2.0754 2.0807 1.4085 1.4085 1.1985 1.1985 1.0479 1.0479 0.8116 0.8116 0.6770 0.6770 0.6805 0.5929 0.5929 0.5960 0.5759 0.4987 0.4987 0.1075 0.3792 0.3481 0.2840 0.2840 0.3051 0.2968 0.2758 0.2025 0.2058 0.2565 0.2495 0.2432 0.2406 0.1803 0.1699 0.1691 0.1673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.14301786 Ewald energy TEWEN = 355392.78641952 -Hartree energ DENC = -405251.81729510 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.55750195 PAW double counting = 61464.25678967 -59842.88764282 entropy T*S EENTRO = -0.00009882 eigenvalues EBANDS = -2594.57140572 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.58208016 eV energy without entropy = -416.58198133 energy(sigma->0) = -416.58204722 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11148 total energy-change (2. order) :-0.7360042E-01 (-0.2371626E-03) number of electron 674.0000010 magnetization -0.4403161 augmentation part 200.2391202 magnetization -0.3083504 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.083587 electrons x Angstroem Tr[quadrupol] -14313.839775 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000204 eV added-field ion interaction 3.680453 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26599E-01 rms(broyden)= 0.26599E-01 rms(prec ) = 0.28294E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4634 24.0534 8.1283 2.3673 2.3673 2.0750 2.0750 2.2092 1.4210 1.4210 1.3650 1.3650 1.0644 1.0644 0.8334 0.8334 0.6776 0.6776 0.6837 0.6837 0.5956 0.5956 0.6210 0.5294 0.5294 0.1075 0.3834 0.3629 0.2840 0.2840 0.3192 0.3047 0.2897 0.2025 0.2058 0.2700 0.2564 0.2496 0.2432 0.2404 0.1803 0.1699 0.1691 0.1673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.33258587 Ewald energy TEWEN = 355392.78641952 -Hartree energ DENC = -405249.38493835 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.48122341 PAW double counting = 61463.49652366 -59842.09805111 entropy T*S EENTRO = 0.00032792 eigenvalues EBANDS = -2596.22040480 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.65568057 eV energy without entropy = -416.65600850 energy(sigma->0) = -416.65578988 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10985 total energy-change (2. order) :-0.9743065E-01 (-0.1333597E-03) number of electron 674.0000010 magnetization -0.4542033 augmentation part 200.2367430 magnetization -0.3193163 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.072830 electrons x Angstroem Tr[quadrupol] -14313.760066 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000155 eV added-field ion interaction 2.989531 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26312E-01 rms(broyden)= 0.26311E-01 rms(prec ) = 0.28952E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4795 24.1293 9.2933 2.4316 2.4316 2.2712 2.0727 2.0727 1.4260 1.4260 1.4254 1.4254 1.0865 1.0865 0.8516 0.8516 0.6824 0.6824 0.7408 0.7408 0.5941 0.5941 0.5802 0.5643 0.5643 0.1075 0.4162 0.3889 0.3550 0.2840 0.2840 0.3121 0.3000 0.2846 0.2025 0.2058 0.2574 0.2551 0.2510 0.2402 0.2432 0.1803 0.1699 0.1691 0.1673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.64171394 Ewald energy TEWEN = 355392.78641952 -Hartree energ DENC = -405248.06508080 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.38778786 PAW double counting = 61466.80132762 -59845.41356994 entropy T*S EENTRO = 0.00015246 eigenvalues EBANDS = -2596.84249519 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.75311122 eV energy without entropy = -416.75326368 energy(sigma->0) = -416.75316204 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10767 total energy-change (2. order) :-0.4189455E-01 (-0.5572133E-04) number of electron 674.0000010 magnetization -0.3450050 augmentation part 200.2365629 magnetization -0.2145715 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.065646 electrons x Angstroem Tr[quadrupol] -14313.738739 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000126 eV added-field ion interaction 2.498788 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21813E-01 rms(broyden)= 0.21812E-01 rms(prec ) = 0.23459E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5180 23.9372 10.3648 2.4621 1.7970 1.7970 2.2286 1.5350 1.5350 1.5448 1.2403 0.8341 0.8341 0.8465 0.7842 0.7842 0.6667 0.6667 0.5753 0.5753 0.5697 0.1289 0.3859 0.3859 0.3729 0.3261 0.3261 0.1802 0.1660 0.1691 0.1699 0.3022 0.3022 0.2022 0.2068 0.2777 0.2407 0.2407 0.2496 0.2496 0.2579 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.15100009 Ewald energy TEWEN = 355392.78641952 -Hartree energ DENC = -405248.03143865 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.34666551 PAW double counting = 61469.30960921 -59847.95675442 entropy T*S EENTRO = 0.00004891 eigenvalues EBANDS = -2596.35118926 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.79500577 eV energy without entropy = -416.79505468 energy(sigma->0) = -416.79502207 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10858 total energy-change (2. order) :-0.9815969E-02 (-0.3470794E-04) number of electron 674.0000010 magnetization -0.2373538 augmentation part 200.2371270 magnetization -0.1399724 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.059779 electrons x Angstroem Tr[quadrupol] -14313.775591 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000105 eV added-field ion interaction 2.275461 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15056E-01 rms(broyden)= 0.15055E-01 rms(prec ) = 0.15401E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5110 23.7720 10.9133 2.5620 1.7344 1.7344 2.0778 2.0778 1.5770 1.5770 1.0199 1.0199 0.8547 0.8547 0.6868 0.6868 0.6774 0.6774 0.6628 0.6628 0.5436 0.4232 0.4232 0.1266 0.3797 0.3598 0.3315 0.3183 0.3049 0.3049 0.1802 0.1660 0.1690 0.1700 0.2022 0.2068 0.2779 0.2567 0.2404 0.2404 0.2496 0.2463 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.92769374 Ewald energy TEWEN = 355392.78641952 -Hartree energ DENC = -405249.37607604 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.33820181 PAW double counting = 61470.51850389 -59849.20110886 entropy T*S EENTRO = -0.00010333 eigenvalues EBANDS = -2594.74898577 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.80482174 eV energy without entropy = -416.80471840 energy(sigma->0) = -416.80478729 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10393 total energy-change (2. order) :-0.2013577E-02 (-0.1342394E-04) number of electron 674.0000010 magnetization -0.1402389 augmentation part 200.2366202 magnetization -0.0704263 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.054337 electrons x Angstroem Tr[quadrupol] -14313.788833 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000086 eV added-field ion interaction 1.906172 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99272E-02 rms(broyden)= 0.99270E-02 rms(prec ) = 0.10074E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5067 23.5524 11.2631 2.6842 1.7740 1.7740 2.1210 2.1210 1.6538 1.6538 1.0085 1.0085 0.8746 0.8746 0.7742 0.7742 0.6877 0.6877 0.7119 0.7119 0.5234 0.5234 0.3892 0.3892 0.3889 0.1392 0.3605 0.3219 0.3219 0.3111 0.3018 0.1659 0.1802 0.1690 0.1691 0.2024 0.2065 0.2737 0.2572 0.2494 0.2455 0.2405 0.2417 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.55842372 Ewald energy TEWEN = 355392.78641952 -Hartree energ DENC = -405250.33552543 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.34127315 PAW double counting = 61470.35544839 -59849.04044505 entropy T*S EENTRO = -0.00025799 eigenvalues EBANDS = -2593.42280495 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.80683531 eV energy without entropy = -416.80657733 energy(sigma->0) = -416.80674932 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10262 total energy-change (2. order) :-0.3580577E-03 (-0.8920806E-05) number of electron 674.0000010 magnetization -0.0781237 augmentation part 200.2358699 magnetization -0.0346766 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.049272 electrons x Angstroem Tr[quadrupol] -14313.805857 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000071 eV added-field ion interaction 1.581498 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72762E-02 rms(broyden)= 0.72759E-02 rms(prec ) = 0.84762E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5109 23.2870 11.6992 2.7717 1.8776 1.8776 2.2145 2.2145 1.7474 1.7474 1.3887 0.9106 0.9106 0.8073 0.8073 0.8064 0.8064 0.6755 0.6755 0.6734 0.5292 0.5292 0.4741 0.4741 0.1378 0.3840 0.3701 0.1801 0.1664 0.1681 0.1690 0.3432 0.2025 0.2063 0.3197 0.3075 0.3075 0.2955 0.2736 0.2572 0.2491 0.2457 0.2415 0.2406 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.23376420 Ewald energy TEWEN = 355392.78641952 -Hartree energ DENC = -405251.39910924 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.34630469 PAW double counting = 61469.15605250 -59847.83363330 entropy T*S EENTRO = -0.00034809 eigenvalues EBANDS = -2592.04727697 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.80719337 eV energy without entropy = -416.80684528 energy(sigma->0) = -416.80707734 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8777 total energy-change (2. order) :-0.9482813E-03 (-0.5584054E-05) number of electron 674.0000010 magnetization -0.0397541 augmentation part 200.2356343 magnetization -0.0148085 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.046383 electrons x Angstroem Tr[quadrupol] -14313.829202 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000063 eV added-field ion interaction 1.488746 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46877E-02 rms(broyden)= 0.46874E-02 rms(prec ) = 0.52994E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5083 23.1106 12.0812 2.6203 2.6203 1.9179 1.9179 2.2268 1.7545 1.7545 1.3850 1.0174 1.0174 0.8142 0.8142 0.8300 0.8300 0.6797 0.6797 0.7211 0.5865 0.5623 0.5623 0.4132 0.4132 0.1308 0.3824 0.3645 0.1801 0.1666 0.1690 0.1687 0.3285 0.3285 0.3149 0.2025 0.2062 0.3004 0.2853 0.2712 0.2572 0.2490 0.2401 0.2421 0.2453 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.14102035 Ewald energy TEWEN = 355392.78641952 -Hartree energ DENC = -405252.31430562 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.34914597 PAW double counting = 61468.23679280 -59846.91424042 entropy T*S EENTRO = -0.00036251 eigenvalues EBANDS = -2591.04324505 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.80814165 eV energy without entropy = -416.80777914 energy(sigma->0) = -416.80802081 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8010 total energy-change (2. order) :-0.9768321E-03 (-0.3929337E-05) number of electron 674.0000010 magnetization -0.0102845 augmentation part 200.2360171 magnetization 0.0036693 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.043457 electrons x Angstroem Tr[quadrupol] -14313.842535 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000055 eV added-field ion interaction 1.265186 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28564E-02 rms(broyden)= 0.28561E-02 rms(prec ) = 0.29813E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3361 14.3541 12.4874 2.4533 2.4278 2.4278 1.7857 1.2329 1.2329 1.3730 1.0345 1.0345 1.0309 0.9150 0.7074 0.7074 0.6411 0.6411 0.6505 0.5362 0.4506 0.4506 0.1154 0.3980 0.3917 0.3546 0.1804 0.1671 0.1690 0.1694 0.2051 0.3242 0.3062 0.2966 0.2811 0.2721 0.2605 0.2526 0.2385 0.2445 0.2445 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.91746805 Ewald energy TEWEN = 355392.78641952 -Hartree energ DENC = -405253.06488801 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.35051260 PAW double counting = 61467.70134548 -59846.38502685 entropy T*S EENTRO = -0.00037456 eigenvalues EBANDS = -2590.06520802 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.80911849 eV energy without entropy = -416.80874393 energy(sigma->0) = -416.80899363 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6943 total energy-change (2. order) : 0.4336115E-03 (-0.1920350E-05) number of electron 674.0000010 magnetization -0.0431121 augmentation part 200.2356971 magnetization -0.0350235 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.041563 electrons x Angstroem Tr[quadrupol] -14313.849442 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000051 eV added-field ion interaction 1.086025 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21070E-02 rms(broyden)= 0.21067E-02 rms(prec ) = 0.24451E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3172 14.0670 12.4828 2.5012 2.5012 2.3824 1.7932 1.3106 1.3106 1.4513 1.0247 1.0247 1.0305 0.9355 0.7264 0.7264 0.6991 0.6525 0.6525 0.5353 0.4484 0.4484 0.4670 0.1128 0.3931 0.3802 0.3417 0.1805 0.1673 0.1694 0.1690 0.2051 0.3221 0.3050 0.2971 0.2793 0.2709 0.2608 0.2526 0.2380 0.2422 0.2446 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.73831256 Ewald energy TEWEN = 355392.78641952 -Hartree energ DENC = -405253.62858356 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.35398331 PAW double counting = 61467.51969483 -59846.20151999 entropy T*S EENTRO = -0.00036178 eigenvalues EBANDS = -2589.32726308 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.80868487 eV energy without entropy = -416.80832310 energy(sigma->0) = -416.80856428 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6629 total energy-change (2. order) :-0.7278987E-03 (-0.1103786E-05) number of electron 674.0000010 magnetization -0.0209327 augmentation part 200.2357543 magnetization -0.0060998 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.040619 electrons x Angstroem Tr[quadrupol] -14313.844704 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000048 eV added-field ion interaction 0.940167 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26550E-02 rms(broyden)= 0.26548E-02 rms(prec ) = 0.31348E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3142 14.1435 12.5384 2.5176 2.5176 2.4904 1.2788 1.2788 1.7303 1.7303 1.2627 1.0093 1.0093 1.0342 0.7517 0.7517 0.7069 0.6549 0.6549 0.5817 0.5436 0.4504 0.4504 0.1120 0.3966 0.3899 0.3560 0.1804 0.1671 0.1689 0.1695 0.2051 0.3235 0.3097 0.3007 0.2222 0.2823 0.2717 0.2628 0.2557 0.2496 0.2449 0.2405 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.59245627 Ewald energy TEWEN = 355392.78641952 -Hartree energ DENC = -405253.72526770 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.35312828 PAW double counting = 61467.25354470 -59845.93539427 entropy T*S EENTRO = -0.00035862 eigenvalues EBANDS = -2589.08457427 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.80941277 eV energy without entropy = -416.80905416 energy(sigma->0) = -416.80929323 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6716 total energy-change (2. order) :-0.2286144E-03 (-0.7482119E-06) number of electron 674.0000010 magnetization -0.0222216 augmentation part 200.2355581 magnetization -0.0134177 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.039339 electrons x Angstroem Tr[quadrupol] -14313.850782 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000045 eV added-field ion interaction 0.793166 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14780E-02 rms(broyden)= 0.14777E-02 rms(prec ) = 0.16308E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3115 14.1618 12.4846 2.6837 2.6837 2.3845 1.7702 1.7702 1.2790 1.2790 1.5631 1.0130 1.0130 1.0360 0.8689 0.7488 0.7488 0.6548 0.6548 0.6082 0.4624 0.4624 0.5118 0.4927 0.1034 0.3947 0.3710 0.3546 0.1803 0.1675 0.1694 0.1690 0.2036 0.2085 0.3205 0.3104 0.2998 0.2806 0.2398 0.2448 0.2705 0.2514 0.2567 0.2628 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.44545860 Ewald energy TEWEN = 355392.78641952 -Hartree energ DENC = -405254.24930406 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.35473028 PAW double counting = 61467.09381303 -59845.77640731 entropy T*S EENTRO = -0.00035045 eigenvalues EBANDS = -2588.41463430 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.80964139 eV energy without entropy = -416.80929094 energy(sigma->0) = -416.80952457 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6656 total energy-change (2. order) :-0.5177522E-03 (-0.7247843E-06) number of electron 674.0000010 magnetization -0.0156777 augmentation part 200.2355893 magnetization -0.0078418 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.038508 electrons x Angstroem Tr[quadrupol] -14313.835641 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000043 eV added-field ion interaction 0.316846 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13354E-02 rms(broyden)= 0.13351E-02 rms(prec ) = 0.14295E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3080 14.1458 12.5139 2.9718 2.5280 2.3824 1.9429 1.9429 1.2543 1.2543 1.6249 1.0171 1.0171 1.0425 0.9447 0.7546 0.7546 0.6604 0.6604 0.6337 0.6337 0.5420 0.4629 0.4629 0.0888 0.3973 0.3891 0.3631 0.3465 0.1803 0.1677 0.1695 0.1689 0.1994 0.2058 0.3104 0.3188 0.2993 0.2800 0.2698 0.2623 0.2553 0.2398 0.2451 0.2490 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.96914046 Ewald energy TEWEN = 355392.78641952 -Hartree energ DENC = -405254.64586492 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.35564869 PAW double counting = 61466.96867825 -59845.65248427 entropy T*S EENTRO = -0.00033634 eigenvalues EBANDS = -2587.54199383 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.81015914 eV energy without entropy = -416.80982279 energy(sigma->0) = -416.81004702 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6143 total energy-change (2. order) :-0.2689536E-03 (-0.4188790E-06) number of electron 674.0000010 magnetization -0.0069777 augmentation part 200.2354738 magnetization -0.0011410 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.035853 electrons x Angstroem Tr[quadrupol] -14313.916323 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000038 eV added-field ion interaction 1.792599 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17792E-02 rms(broyden)= 0.17789E-02 rms(prec ) = 0.24325E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2637 11.2468 11.2468 3.0693 2.3870 2.3870 1.3980 1.3980 1.7658 1.5837 1.3407 0.9484 0.9484 0.7986 0.7986 0.7341 0.7341 0.6610 0.6610 0.5314 0.5314 0.0468 0.4511 0.4224 0.3811 0.3739 0.3460 0.1802 0.1674 0.1692 0.1692 0.2047 0.3225 0.3159 0.2971 0.2773 0.2696 0.2514 0.2401 0.2472 0.2458 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.44489961 Ewald energy TEWEN = 355392.78641952 -Hartree energ DENC = -405254.93087687 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.35655433 PAW double counting = 61466.97721612 -59845.66166330 entropy T*S EENTRO = -0.00034501 eigenvalues EBANDS = -2588.73326581 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.81042809 eV energy without entropy = -416.81008308 energy(sigma->0) = -416.81031309 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5645 total energy-change (2. order) :-0.2349276E-03 (-0.3729539E-06) number of electron 674.0000010 magnetization -0.0061435 augmentation part 200.2354269 magnetization -0.0029114 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.034225 electrons x Angstroem Tr[quadrupol] -14313.946504 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000034 eV added-field ion interaction 2.221760 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16523E-02 rms(broyden)= 0.16520E-02 rms(prec ) = 0.23633E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2609 11.2422 11.2422 3.4376 2.3960 2.3960 2.0235 1.3841 1.3841 1.6703 1.3648 0.9507 0.9507 0.8444 0.8444 0.7391 0.7391 0.6629 0.6629 0.5474 0.5474 0.0462 0.4557 0.4227 0.3912 0.3730 0.3495 0.1802 0.1674 0.1691 0.1691 0.3295 0.2020 0.3173 0.3025 0.2756 0.2756 0.2655 0.2383 0.2404 0.2496 0.2457 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.87406349 Ewald energy TEWEN = 355392.78641952 -Hartree energ DENC = -405255.18133535 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.35722026 PAW double counting = 61466.99643699 -59845.68175902 entropy T*S EENTRO = -0.00035063 eigenvalues EBANDS = -2588.91199159 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.81066302 eV energy without entropy = -416.81031239 energy(sigma->0) = -416.81054614 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4437 total energy-change (2. order) :-0.2438445E-03 (-0.1517424E-06) number of electron 674.0000010 magnetization -0.0046063 augmentation part 200.2353616 magnetization -0.0020078 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.033867 electrons x Angstroem Tr[quadrupol] -14313.954879 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000034 eV added-field ion interaction 2.299608 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87922E-03 rms(broyden)= 0.87868E-03 rms(prec ) = 0.11869E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2672 11.2252 11.2252 4.0522 2.5482 2.2062 2.2062 1.3638 1.3638 1.6781 1.5017 0.8274 0.8274 0.9769 0.9068 0.9068 0.8258 0.6557 0.6557 0.6089 0.5318 0.5318 0.0470 0.4485 0.4163 0.3948 0.3723 0.3493 0.1937 0.1673 0.1694 0.1694 0.1802 0.3228 0.3169 0.2162 0.2976 0.2773 0.2694 0.2560 0.2401 0.2455 0.2490 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.95191167 Ewald energy TEWEN = 355392.78641952 -Hartree energ DENC = -405255.34530505 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.35763788 PAW double counting = 61467.01916330 -59845.70504207 entropy T*S EENTRO = -0.00034698 eigenvalues EBANDS = -2588.82597846 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.81090686 eV energy without entropy = -416.81055989 energy(sigma->0) = -416.81079121 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5352 total energy-change (2. order) :-0.2715404E-03 (-0.2146750E-06) number of electron 674.0000010 magnetization -0.0023079 augmentation part 200.2353753 magnetization -0.0005030 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.034228 electrons x Angstroem Tr[quadrupol] -14313.952030 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000034 eV added-field ion interaction 2.221972 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90480E-03 rms(broyden)= 0.90419E-03 rms(prec ) = 0.12298E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2561 11.2380 11.2380 4.1191 2.5824 2.1916 2.1916 1.3682 1.3682 1.6626 1.6626 1.1310 0.7937 0.7937 0.9184 0.9184 0.7900 0.6637 0.6637 0.6291 0.6291 0.5954 0.0304 0.4455 0.4357 0.3873 0.3747 0.3514 0.1854 0.1806 0.1673 0.1691 0.1691 0.2072 0.3227 0.3181 0.2978 0.2397 0.2453 0.2484 0.2554 0.2847 0.2699 0.2784 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.87427501 Ewald energy TEWEN = 355392.78641952 -Hartree energ DENC = -405255.47050416 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.35790258 PAW double counting = 61467.00750339 -59845.69366117 entropy T*S EENTRO = -0.00034404 eigenvalues EBANDS = -2588.62340284 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.81117840 eV energy without entropy = -416.81083437 energy(sigma->0) = -416.81106373 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3940 total energy-change (2. order) :-0.1300227E-03 (-0.9351372E-07) number of electron 674.0000010 magnetization -0.0099493 augmentation part 200.2353423 magnetization -0.0087758 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.034474 electrons x Angstroem Tr[quadrupol] -14313.946246 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000035 eV added-field ion interaction 2.135117 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10389E-02 rms(broyden)= 0.10384E-02 rms(prec ) = 0.15019E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2670 11.4426 11.4426 4.1353 2.7644 2.1255 2.1255 1.9951 1.3586 1.3586 1.6941 1.4198 0.7899 0.7899 0.9489 0.9489 0.7917 0.6856 0.6856 0.6960 0.6960 0.5812 0.0334 0.4913 0.4695 0.3807 0.3807 0.1815 0.1773 0.1673 0.1690 0.1690 0.2067 0.3528 0.3311 0.3241 0.3156 0.3051 0.2397 0.2451 0.2484 0.2555 0.2695 0.2797 0.2797 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.78741953 Ewald energy TEWEN = 355392.78641952 -Hartree energ DENC = -405255.50366717 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.35798865 PAW double counting = 61467.00370746 -59845.68962668 entropy T*S EENTRO = -0.00034270 eigenvalues EBANDS = -2588.50384036 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.81130843 eV energy without entropy = -416.81096573 energy(sigma->0) = -416.81119419 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3428 total energy-change (2. order) :-0.2092561E-03 (-0.5768326E-07) number of electron 674.0000010 magnetization -0.0058991 augmentation part 200.2353739 magnetization -0.0028232 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.034748 electrons x Angstroem Tr[quadrupol] -14313.942692 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000035 eV added-field ion interaction 2.152033 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89427E-03 rms(broyden)= 0.89376E-03 rms(prec ) = 0.11898E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1731 11.6393 4.9792 4.9792 2.9112 2.2850 2.0169 1.6741 1.6741 1.1462 0.7905 0.7905 1.0070 0.8348 0.8348 0.7833 0.7833 0.6801 0.6247 0.6247 0.0256 0.4858 0.4858 0.4542 0.3923 0.3570 0.1674 0.1689 0.1782 0.1820 0.2069 0.3355 0.3196 0.3014 0.2315 0.2857 0.2740 0.2719 0.2430 0.2476 0.2503 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.80433587 Ewald energy TEWEN = 355392.78641952 -Hartree energ DENC = -405255.44602874 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.35755924 PAW double counting = 61466.97357965 -59845.65909721 entropy T*S EENTRO = -0.00034456 eigenvalues EBANDS = -2588.57857477 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.81151768 eV energy without entropy = -416.81117313 energy(sigma->0) = -416.81140283 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3455 total energy-change (2. order) :-0.7784636E-04 (-0.5396909E-07) number of electron 674.0000010 magnetization -0.0086079 augmentation part 200.2353280 magnetization -0.0065912 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.034734 electrons x Angstroem Tr[quadrupol] -14313.935497 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000035 eV added-field ion interaction 2.047583 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44651E-03 rms(broyden)= 0.44548E-03 rms(prec ) = 0.56207E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1948 11.8351 5.4628 5.4628 2.9851 2.4311 2.1751 1.6469 1.6469 1.2078 0.7730 0.7730 0.8938 0.8938 1.0065 0.7927 0.7071 0.7071 0.6566 0.6566 0.0240 0.4763 0.4763 0.4753 0.4187 0.3887 0.1674 0.1689 0.1781 0.1820 0.3493 0.3361 0.2075 0.3185 0.3022 0.2287 0.2857 0.2427 0.2489 0.2506 0.2744 0.2716 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.69988570 Ewald energy TEWEN = 355392.78641952 -Hartree energ DENC = -405255.47905532 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.35764208 PAW double counting = 61466.97801374 -59845.66333082 entropy T*S EENTRO = -0.00034477 eigenvalues EBANDS = -2588.44145898 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.81159553 eV energy without entropy = -416.81125076 energy(sigma->0) = -416.81148061 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3278 total energy-change (2. order) :-0.1021549E-03 (-0.4359086E-07) number of electron 674.0000010 magnetization -0.0057670 augmentation part 200.2353611 magnetization -0.0032036 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.034978 electrons x Angstroem Tr[quadrupol] -14313.927748 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000036 eV added-field ion interaction 1.957604 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45559E-03 rms(broyden)= 0.45460E-03 rms(prec ) = 0.52407E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1980 11.9148 5.6741 5.6741 2.9913 2.5081 2.1878 1.6160 1.6160 1.3771 0.7981 0.7981 0.8896 0.8896 1.0228 0.9540 0.7014 0.7014 0.6544 0.6333 0.6333 0.0219 0.4777 0.4777 0.4313 0.3913 0.3585 0.1674 0.1689 0.1779 0.1818 0.2063 0.2063 0.3347 0.3204 0.3054 0.2938 0.2423 0.2465 0.2493 0.2788 0.2713 0.2713 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.60990612 Ewald energy TEWEN = 355392.78641952 -Hartree energ DENC = -405255.45235527 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.35739813 PAW double counting = 61466.95020432 -59845.63541496 entropy T*S EENTRO = -0.00034598 eigenvalues EBANDS = -2588.37814287 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.81169768 eV energy without entropy = -416.81135171 energy(sigma->0) = -416.81158236 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2964 total energy-change (2. order) :-0.5566336E-04 (-0.2591055E-07) number of electron 674.0000010 magnetization -0.0042787 augmentation part 200.2353436 magnetization -0.0025865 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.035061 electrons x Angstroem Tr[quadrupol] -14313.920895 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000036 eV added-field ion interaction 1.857614 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28700E-03 rms(broyden)= 0.28543E-03 rms(prec ) = 0.31861E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2043 11.9154 5.8905 5.8905 3.0404 2.5209 2.2188 1.6040 1.6040 1.6725 0.8401 0.8401 1.0492 1.0067 0.8573 0.8573 0.7544 0.7544 0.0207 0.6712 0.6234 0.5540 0.5540 0.4901 0.4901 0.4227 0.3890 0.3607 0.1686 0.1675 0.1779 0.1820 0.2007 0.2007 0.3347 0.3199 0.3024 0.2839 0.2747 0.2747 0.2648 0.2422 0.2472 0.2498 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.50991604 Ewald energy TEWEN = 355392.78641952 -Hartree energ DENC = -405255.46606755 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.35741429 PAW double counting = 61466.93352300 -59845.61858719 entropy T*S EENTRO = -0.00034536 eigenvalues EBANDS = -2588.26465942 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.81175335 eV energy without entropy = -416.81140799 energy(sigma->0) = -416.81163823 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3257 total energy-change (2. order) :-0.4524307E-04 (-0.4388572E-07) number of electron 674.0000010 magnetization -0.0019738 augmentation part 200.2353377 magnetization -0.0007444 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.035220 electrons x Angstroem Tr[quadrupol] -14313.914170 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000036 eV added-field ion interaction 1.760983 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24627E-03 rms(broyden)= 0.24445E-03 rms(prec ) = 0.29596E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2220 11.9181 6.2247 6.2247 3.1355 2.6024 2.2243 1.9613 1.6521 1.6521 1.1831 0.8188 0.8188 1.0001 0.7980 0.7980 0.8237 0.8237 0.6725 0.6725 0.6751 0.6751 0.0206 0.4759 0.4759 0.4477 0.3938 0.3786 0.1674 0.1684 0.1776 0.1806 0.1981 0.1981 0.3513 0.3321 0.3181 0.3005 0.2863 0.2750 0.2708 0.2574 0.2422 0.2474 0.2493 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.41328451 Ewald energy TEWEN = 355392.78641952 -Hartree energ DENC = -405255.46418550 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.35737461 PAW double counting = 61466.93087934 -59845.61590630 entropy T*S EENTRO = -0.00034596 eigenvalues EBANDS = -2588.16995212 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.81179859 eV energy without entropy = -416.81145264 energy(sigma->0) = -416.81168327 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.3379035E-04 (-0.3534847E-07) number of electron 674.0000010 magnetization -0.0016447 augmentation part 200.2353236 magnetization -0.0010471 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.035370 electrons x Angstroem Tr[quadrupol] -14313.901883 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000037 eV added-field ion interaction 1.557393 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12951E-03 rms(broyden)= 0.12600E-03 rms(prec ) = 0.15247E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2172 11.8046 6.1811 4.8677 2.5645 2.4666 2.0330 2.0330 1.7229 1.2692 1.2692 1.0627 0.9743 0.7050 0.7050 0.7263 0.6816 0.6816 0.0232 0.5693 0.5693 0.5282 0.4129 0.3442 0.3442 0.3663 0.3663 0.1685 0.1671 0.1799 0.1897 0.3296 0.2213 0.3130 0.2950 0.2859 0.2713 0.2415 0.2441 0.2548 0.2548 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.20969450 Ewald energy TEWEN = 355392.78641952 -Hartree energ DENC = -405255.45460025 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.35733160 PAW double counting = 61466.93349138 -59845.61845958 entropy T*S EENTRO = -0.00034703 eigenvalues EBANDS = -2587.97599585 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.81183238 eV energy without entropy = -416.81148536 energy(sigma->0) = -416.81171671 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3118 total energy-change (2. order) :-0.2372998E-04 (-0.4025988E-07) number of electron 674.0000010 magnetization -0.0014589 augmentation part 200.2353250 magnetization -0.0009897 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.035532 electrons x Angstroem Tr[quadrupol] -14313.857644 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000037 eV added-field ion interaction 0.716416 eV (added to PSCEN) Broyden mixing: rms(total) = 0.93552E-04 rms(broyden)= 0.88634E-04 rms(prec ) = 0.10681E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2304 11.8720 6.5615 4.9963 2.7765 2.5284 2.0430 2.0430 1.7814 1.3215 1.3215 1.1082 0.9807 0.7025 0.7025 0.8241 0.7305 0.6784 0.5779 0.5779 0.6002 0.0250 0.4508 0.4123 0.3489 0.3489 0.3728 0.3659 0.1685 0.1671 0.1797 0.1814 0.3305 0.2231 0.3091 0.2414 0.2439 0.2518 0.2567 0.2874 0.2713 0.2832 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.36871724 Ewald energy TEWEN = 355392.78641952 -Hartree energ DENC = -405255.43511296 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.35724355 PAW double counting = 61466.94009492 -59845.62510647 entropy T*S EENTRO = -0.00034705 eigenvalues EBANDS = -2587.15439819 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.81185611 eV energy without entropy = -416.81150906 energy(sigma->0) = -416.81174043 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2907 total energy-change (2. order) :-0.1498883E-04 (-0.2769150E-07) number of electron 674.0000010 magnetization -0.0008064 augmentation part 200.2353207 magnetization -0.0004429 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.035482 electrons x Angstroem Tr[quadrupol] -14313.846256 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000037 eV added-field ion interaction 0.503681 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85228E-04 rms(broyden)= 0.79793E-04 rms(prec ) = 0.10501E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2528 11.8697 6.8255 5.8088 2.8437 2.5297 2.1143 2.0223 1.8194 1.4578 1.4578 1.1877 0.9817 0.8724 0.7068 0.7068 0.7746 0.6900 0.0292 0.6380 0.5640 0.5640 0.4809 0.4809 0.4098 0.3826 0.1672 0.1686 0.1794 0.1817 0.3328 0.3328 0.3510 0.3305 0.2219 0.2953 0.2953 0.2408 0.2436 0.2518 0.2549 0.2819 0.2710 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.15598207 Ewald energy TEWEN = 355392.78641952 -Hartree energ DENC = -405255.42652921 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.35718517 PAW double counting = 61466.94137247 -59845.62639829 entropy T*S EENTRO = -0.00034784 eigenvalues EBANDS = -2586.95018830 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.81187110 eV energy without entropy = -416.81152326 energy(sigma->0) = -416.81175516 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 73) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2584 total energy-change (2. order) :-0.7033974E-05 (-0.1621675E-07) number of electron 674.0000010 magnetization -0.0008064 augmentation part 200.2353207 magnetization -0.0004429 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.035443 electrons x Angstroem Tr[quadrupol] -14313.840675 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000037 eV added-field ion interaction 0.397378 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.04967939 Ewald energy TEWEN = 355392.78641952 -Hartree energ DENC = -405255.42730548 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.35717993 PAW double counting = 61466.94699814 -59845.63205866 entropy T*S EENTRO = -0.00034817 eigenvalues EBANDS = -2586.84307610 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.81187813 eV energy without entropy = -416.81152996 energy(sigma->0) = -416.81176208 -------------------------------------------------------------------------------------------------------- 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 -73.9347 2 -73.9274 3 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-0.8109 1.00000 306 -0.8061 1.00000 307 -0.7523 1.00000 308 -0.7486 1.00000 309 -0.6770 1.00000 310 -0.6359 1.00000 311 -0.6168 1.00000 312 -0.6121 1.00000 313 -0.6095 1.00000 314 -0.5960 1.00000 315 -0.5503 1.00000 316 -0.4998 1.00000 317 -0.4917 1.00000 318 -0.4432 1.00002 319 -0.4134 1.00044 320 -0.4087 1.00069 321 -0.4056 1.00092 322 -0.3079 0.91796 323 -0.2912 0.71299 324 -0.2492 0.08983 325 -0.2476 0.07561 326 -0.2451 0.05500 327 -0.2383 0.01097 328 -0.2365 0.00224 329 -0.2360 0.00017 330 -0.2354 -0.00268 331 -0.2305 -0.01939 332 -0.2282 -0.02486 333 -0.2258 -0.02924 334 -0.2230 -0.03274 335 -0.2118 -0.03411 336 -0.1820 -0.01023 337 -0.1815 -0.00992 338 -0.1767 -0.00730 339 -0.0365 -0.00000 340 -0.0282 -0.00000 341 -0.0056 -0.00000 342 -0.0040 -0.00000 343 0.0007 -0.00000 344 0.0018 -0.00000 345 0.0034 -0.00000 346 0.0108 -0.00000 347 0.0174 -0.00000 348 0.0197 -0.00000 349 0.0249 -0.00000 350 0.0258 -0.00000 351 0.0297 -0.00000 352 0.0326 -0.00000 353 0.1317 -0.00000 354 0.3021 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0.00000 407 5.2376 0.00000 408 5.2810 0.00000 409 5.3028 0.00000 410 5.3339 0.00000 411 5.3504 0.00000 412 5.3752 0.00000 413 5.5190 0.00000 414 5.6129 0.00000 415 5.7142 0.00000 416 5.7516 0.00000 417 5.7879 0.00000 418 5.8401 0.00000 419 5.8600 0.00000 420 5.8893 0.00000 421 5.9606 0.00000 422 6.1784 0.00000 423 6.2790 0.00000 424 6.3162 0.00000 425 6.3511 0.00000 426 6.3936 0.00000 427 6.4163 0.00000 428 6.4618 0.00000 429 6.4796 0.00000 430 6.5520 0.00000 431 6.7170 0.00000 432 6.7847 0.00000 433 6.8554 0.00000 434 6.8754 0.00000 435 6.9103 0.00000 436 7.0098 0.00000 437 7.0656 0.00000 438 7.0851 0.00000 439 7.1084 0.00000 440 7.1167 0.00000 441 7.2491 0.00000 442 7.3333 0.00000 443 7.3487 0.00000 444 7.3808 0.00000 445 7.4214 0.00000 446 7.4626 0.00000 447 7.5144 0.00000 448 7.5203 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -23.1796 1.00000 2 -21.5165 1.00000 3 -20.9807 1.00000 4 -20.5686 1.00000 5 -12.9113 1.00000 6 -9.8570 1.00000 7 -9.6406 1.00000 8 -9.2090 1.00000 9 -8.9618 1.00000 10 -8.3534 1.00000 11 -8.3489 1.00000 12 -8.2838 1.00000 13 -7.6646 1.00000 14 -7.5358 1.00000 15 -7.4613 1.00000 16 -7.4589 1.00000 17 -7.3330 1.00000 18 -7.1645 1.00000 19 -7.1300 1.00000 20 -7.1254 1.00000 21 -7.1123 1.00000 22 -7.1073 1.00000 23 -6.9463 1.00000 24 -6.9437 1.00000 25 -6.8905 1.00000 26 -6.8231 1.00000 27 -6.7871 1.00000 28 -6.7787 1.00000 29 -6.7457 1.00000 30 -6.7217 1.00000 31 -6.7206 1.00000 32 -6.6190 1.00000 33 -6.6124 1.00000 34 -6.5936 1.00000 35 -6.5132 1.00000 36 -6.5059 1.00000 37 -6.4989 1.00000 38 -6.4050 1.00000 39 -6.3882 1.00000 40 -6.3872 1.00000 41 -6.3675 1.00000 42 -6.3581 1.00000 43 -6.3078 1.00000 44 -6.2506 1.00000 45 -6.2427 1.00000 46 -6.2161 1.00000 47 -6.1632 1.00000 48 -6.1379 1.00000 49 -6.0989 1.00000 50 -6.0761 1.00000 51 -6.0738 1.00000 52 -6.0448 1.00000 53 -6.0378 1.00000 54 -6.0184 1.00000 55 -6.0143 1.00000 56 -5.9975 1.00000 57 -5.9839 1.00000 58 -5.9825 1.00000 59 -5.9787 1.00000 60 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N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | Specifying the vdW parameters | | VDW_A1 = 0.429 | | VDW_A2 = 4.441 | | VDW_S8 = 0.787 | | in the INCAR file will overwrite the defaults for pbe. Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.78989 E6 (eV) : -19.9855 E8 (eV) : -17.8044 % 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 390878.53254390401.03773************ -267.14424 -228.99636 3.55766 Hartree401122.86369400740.46431************ -193.25823 -179.53029 29.59852 E(xc) -2991.78372 -2991.99225 -3009.99719 -0.26804 -0.23891 -0.13610 Local ************************810348.73763 447.21497 409.67537 -36.19882 n-local 306.12764 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0.195E+03 0.135E+01 0.441E+00 0.101E+02 -.285E-05 0.157E-04 0.137E-03 -.233E+02 -.463E+01 -.227E+03 0.244E+02 0.278E+01 0.218E+03 -.975E+00 0.102E+01 0.765E+01 0.478E-05 -.198E-04 0.133E-03 -.248E+02 0.443E+02 -.317E+03 0.315E+02 -.499E+02 0.321E+03 -.599E+01 0.492E+01 -.357E+01 0.337E-04 -.148E-04 0.149E-03 0.904E+01 -.928E+02 -.339E+03 -.814E+01 0.101E+03 0.343E+03 -.111E+01 -.763E+01 -.324E+01 0.188E-04 -.303E-05 0.139E-03 -.114E+03 -.240E+03 -.171E+04 0.118E+03 0.275E+03 0.172E+04 -.413E+01 -.329E+02 -.958E+01 0.133E-05 -.116E-03 0.828E-03 0.174E+03 -.188E+02 -.183E+04 -.209E+03 0.341E+01 0.181E+04 0.338E+02 0.165E+02 0.223E+02 0.108E-03 -.736E-04 0.836E-03 -.187E+03 0.226E+03 -.173E+04 0.213E+03 -.247E+03 0.176E+04 -.263E+02 0.209E+02 -.286E+02 -.675E-04 0.926E-04 0.762E-03 0.259E+03 0.679E+02 -.171E+04 -.303E+03 -.718E+02 0.172E+04 0.457E+02 0.300E+01 -.564E+01 0.106E-03 -.284E-04 0.811E-03 -.114E+03 -.947E+01 -.182E+04 0.116E+03 0.146E+02 0.184E+04 -.172E+01 -.478E+01 -.195E+02 -.645E-05 -.341E-04 0.766E-03 ----------------------------------------------------------------------------------------------- -.405E+02 -.148E+01 0.301E+02 0.213E-12 0.401E-12 -.955E-11 0.405E+02 0.148E+01 -.300E+02 0.194E-03 -.191E-03 -.184E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 10.99072 6.35987 0.03855 -0.004314 0.003585 -0.013161 9.60564 8.76057 0.03675 0.005842 0.005907 -0.025925 8.22040 6.35972 0.04122 0.003827 0.006687 -0.004288 6.83403 8.76083 0.04059 -0.004222 0.000156 0.003706 12.37659 3.95862 0.04003 0.000051 0.004327 -0.006954 10.99143 1.55904 0.03839 0.007987 -0.002063 -0.000057 9.60627 3.95928 0.03836 -0.001433 0.008864 -0.007359 2.67506 1.55918 0.03627 0.002581 0.007467 -0.029245 15.14906 8.76069 0.04250 0.005746 0.002045 0.013465 13.76226 6.36004 0.04007 -0.004092 0.006148 -0.016610 12.37624 8.76030 0.04006 -0.003729 0.007664 -0.014127 5.44794 6.35948 0.03966 0.006676 0.001680 -0.005258 8.21999 1.55868 0.03853 -0.004187 0.004123 -0.007954 6.83434 3.95908 0.04225 0.003157 0.005916 0.006779 5.44790 1.55864 0.04067 -0.000980 0.000190 -0.010941 4.06170 3.95870 0.04052 0.003630 0.000737 -0.009009 12.37682 7.15814 2.33288 -0.004323 -0.003283 -0.042646 10.99113 4.75779 2.33349 -0.014317 -0.008062 -0.024386 9.60450 7.16052 2.33435 -0.005601 -0.007385 -0.037162 13.76587 4.75846 2.33400 -0.020129 -0.008924 -0.072519 10.99031 9.55865 2.33432 0.003646 -0.003061 -0.033066 4.06283 2.35882 2.33452 -0.003663 -0.015341 -0.056705 8.22069 9.55986 2.32915 -0.001305 -0.004258 -0.044961 12.38044 2.35825 2.33520 -0.009592 -0.015840 -0.036157 8.21599 4.76050 2.33759 0.012036 -0.006053 -0.026030 6.83073 7.15597 2.33835 0.007032 0.003138 -0.021339 5.44635 4.75902 2.34016 0.013465 -0.012488 -0.065900 15.15082 7.15403 2.33795 0.005440 0.013236 -0.032777 9.60579 2.35773 2.33233 0.008627 -0.008937 -0.034880 13.76243 9.55772 2.33425 0.001418 0.002902 -0.026425 6.83017 2.35921 2.33619 0.015574 -0.008215 -0.030946 16.53517 9.55182 2.34000 0.001282 -0.025714 0.008898 5.45074 3.15376 4.59386 0.025164 -0.025998 -0.021793 4.05949 5.55027 4.58481 -0.013408 -0.003214 -0.020792 2.67623 3.15223 4.58690 -0.060824 -0.032202 -0.042518 12.37340 5.54881 4.58088 -0.024960 -0.008713 0.003360 6.83727 0.75467 4.58584 -0.000042 -0.000013 0.039684 10.98953 7.95079 4.58478 0.002222 -0.003933 0.028560 4.06057 0.75076 4.58298 0.002252 0.000392 0.027416 13.76213 7.95575 4.58290 0.000123 0.017978 0.027088 9.60371 5.54619 4.58938 -0.019722 0.012438 0.059584 8.22353 3.15228 4.58701 0.024505 -0.006138 0.062242 6.83199 5.55299 4.59758 0.026852 -0.015679 0.022775 10.98750 3.15188 4.58962 -0.009487 -0.007209 0.041616 8.21896 7.95427 4.58383 0.006174 -0.021726 0.051281 1.28629 0.75230 4.58173 -0.005964 -0.018224 0.039700 5.44868 7.93897 4.60857 -0.002182 -0.020757 0.091560 9.60473 0.75425 4.58538 0.012157 -0.021559 0.047291 6.85083 3.92570 6.88985 -0.028227 -0.038952 -0.090154 5.44761 1.53465 6.87923 0.017679 0.005480 0.045461 4.04256 3.91650 6.85841 -0.048980 -0.070764 -0.174552 8.21902 1.54408 6.90130 -0.000155 -0.020848 -0.040086 5.43922 6.33696 6.89262 0.042434 -0.059845 -0.129208 15.13986 8.75609 6.88106 -0.007344 -0.009919 0.065838 13.73654 6.35282 6.85751 -0.013268 -0.004817 -0.049042 12.37152 8.74773 6.88063 -0.005024 0.022714 0.022046 2.67152 1.53622 6.87946 -0.016573 -0.023354 0.027983 12.36649 3.94158 6.88129 -0.028850 -0.000379 0.037667 10.98924 1.54331 6.88258 -0.024860 0.006406 0.032348 9.60294 3.93735 6.91752 0.043623 0.014968 -0.084792 9.60376 8.74093 6.88122 -0.009541 -0.009719 0.013073 8.23038 6.34242 6.89596 -0.018920 0.051652 -0.202936 6.84023 8.75104 6.88142 0.003447 -0.016539 0.045422 10.98703 6.34246 6.88321 -0.031778 -0.013630 0.022323 8.53441 3.28989 9.52296 -0.508611 -0.392203 -4.176577 8.14621 5.43201 8.93793 0.119023 -0.834831 -1.298678 5.53633 4.86500 9.46633 0.680889 -0.735238 0.765887 4.98803 6.28331 9.44735 -0.203734 0.225878 0.328594 8.03438 5.59984 9.88949 -0.273755 1.296265 2.192775 4.84150 5.40160 9.06171 -0.690714 1.062511 -0.533687 8.67514 3.30873 10.42829 -0.643579 0.238396 4.362077 6.21486 4.41690 11.06949 1.490067 -0.837198 -0.389503 7.70502 4.54186 11.07575 0.167759 0.343376 -0.545394 ----------------------------------------------------------------------------------- total drift: -0.000285 0.000339 -0.004596 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.6017688287 eV energy without entropy= -454.6014206542 energy(sigma->0) = -454.60165277 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.375 0.214 7.202 7.791 2 0.375 0.214 7.202 7.791 3 0.375 0.214 7.202 7.791 4 0.375 0.214 7.202 7.791 5 0.375 0.214 7.203 7.792 6 0.375 0.213 7.204 7.792 7 0.375 0.214 7.203 7.792 8 0.374 0.214 7.203 7.791 9 0.375 0.214 7.202 7.791 10 0.375 0.214 7.203 7.791 11 0.375 0.214 7.202 7.792 12 0.376 0.213 7.202 7.791 13 0.375 0.214 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 0.274 7.197 7.837 18 0.366 0.274 7.196 7.836 19 0.366 0.273 7.198 7.837 20 0.366 0.274 7.199 7.839 21 0.366 0.274 7.197 7.837 22 0.366 0.274 7.198 7.838 23 0.366 0.274 7.199 7.838 24 0.366 0.274 7.196 7.836 25 0.365 0.273 7.198 7.837 26 0.366 0.273 7.198 7.837 27 0.366 0.274 7.198 7.838 28 0.366 0.274 7.198 7.838 29 0.365 0.273 7.196 7.835 30 0.366 0.274 7.196 7.836 31 0.366 0.274 7.197 7.837 32 0.365 0.273 7.198 7.836 33 0.366 0.274 7.198 7.838 34 0.366 0.275 7.201 7.842 35 0.366 0.276 7.196 7.838 36 0.366 0.275 7.198 7.839 37 0.366 0.273 7.198 7.837 38 0.366 0.273 7.198 7.837 39 0.366 0.273 7.198 7.837 40 0.366 0.275 7.197 7.838 41 0.365 0.272 7.199 7.837 42 0.365 0.272 7.199 7.837 43 0.366 0.273 7.199 7.838 44 0.366 0.273 7.199 7.838 45 0.365 0.272 7.201 7.839 46 0.366 0.274 7.198 7.837 47 0.367 0.276 7.189 7.831 48 0.366 0.273 7.199 7.838 49 0.376 0.216 7.219 7.811 50 0.376 0.216 7.203 7.794 51 0.367 0.211 7.219 7.798 52 0.376 0.217 7.201 7.794 53 0.357 0.224 7.198 7.779 54 0.375 0.214 7.207 7.796 55 0.375 0.213 7.212 7.800 56 0.376 0.216 7.201 7.793 57 0.376 0.216 7.202 7.793 58 0.376 0.214 7.204 7.794 59 0.376 0.216 7.201 7.793 60 0.376 0.217 7.206 7.800 61 0.376 0.215 7.201 7.793 62 0.380 0.220 7.217 7.816 63 0.374 0.214 7.205 7.793 64 0.376 0.216 7.201 7.793 65 1.253 0.754 0.414 2.421 66 1.162 0.712 0.357 2.231 67 1.178 0.714 0.372 2.264 68 1.176 0.636 0.357 2.168 69 0.148 0.642 0.000 0.791 70 0.148 0.641 0.000 0.789 71 0.151 0.636 0.000 0.787 72 0.154 0.623 0.000 0.777 73 0.527 0.657 0.092 1.277 -------------------------------------------------- tot 29.59 21.65 462.46 513.70 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): 6023.252 User time (sec): 4964.998 System time (sec): 1058.254 Elapsed time (sec): 6027.987 Maximum memory used (kb): 223004. Average memory used (kb): N/A Minor page faults: 139188 Major page faults: 0 Voluntary context switches: 3406