vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/ build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.19 09:35:27 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.660 0.662 0.001- 3 2.77 7 2.77 2 2.77 10 2.77 11 2.77 5 2.77 17 2.80 19 2.80 18 2.80 2 0.410 0.913 0.001- 11 2.77 15 2.77 1 2.77 3 2.77 4 2.77 8 2.77 23 2.80 21 2.80 19 2.81 3 0.410 0.663 0.001- 1 2.77 7 2.77 2 2.77 14 2.77 12 2.77 4 2.77 19 2.80 25 2.80 26 2.80 4 0.160 0.913 0.001- 6 2.77 8 2.77 9 2.77 2 2.77 12 2.77 3 2.77 23 2.79 32 2.80 26 2.81 5 0.910 0.412 0.001- 8 2.77 7 2.77 6 2.77 16 2.77 10 2.77 1 2.77 20 2.80 18 2.80 24 2.80 6 0.910 0.162 0.001- 8 2.77 5 2.77 4 2.77 9 2.77 7 2.77 13 2.77 29 2.80 24 2.80 32 2.82 7 0.660 0.413 0.001- 5 2.77 1 2.77 3 2.77 14 2.77 6 2.77 13 2.77 18 2.80 29 2.80 25 2.81 8 0.160 0.163 0.001- 6 2.77 5 2.77 16 2.77 4 2.77 2 2.77 15 2.77 23 2.80 24 2.80 22 2.81 9 0.910 0.913 0.001- 6 2.77 13 2.77 4 2.77 12 2.77 10 2.77 11 2.77 30 2.80 32 2.80 28 2.80 10 0.910 0.663 0.001- 1 2.77 11 2.77 9 2.77 5 2.77 12 2.77 16 2.77 17 2.80 20 2.80 28 2.80 11 0.660 0.913 0.001- 2 2.77 15 2.77 10 2.77 13 2.77 1 2.77 9 2.77 21 2.80 30 2.80 17 2.80 12 0.160 0.662 0.001- 14 2.77 4 2.77 16 2.77 3 2.77 9 2.77 10 2.77 28 2.80 26 2.80 27 2.81 13 0.660 0.162 0.001- 9 2.77 14 2.77 11 2.77 15 2.77 6 2.77 7 2.77 29 2.80 30 2.80 31 2.81 14 0.410 0.412 0.001- 13 2.77 7 2.77 12 2.77 3 2.77 15 2.77 16 2.77 25 2.80 31 2.80 27 2.80 15 0.410 0.162 0.001- 11 2.77 2 2.77 16 2.77 13 2.77 14 2.77 8 2.77 22 2.80 31 2.80 21 2.80 16 0.160 0.412 0.001- 8 2.77 15 2.77 5 2.77 12 2.77 14 2.77 10 2.77 20 2.80 22 2.80 27 2.80 17 0.744 0.746 0.080- 40 2.76 38 2.76 36 2.77 30 2.77 18 2.77 21 2.77 20 2.77 19 2.77 28 2.78 10 2.80 1 2.80 11 2.80 18 0.744 0.496 0.080- 36 2.75 41 2.77 29 2.77 17 2.77 44 2.77 24 2.77 25 2.77 19 2.77 20 2.77 5 2.80 7 2.80 1 2.80 19 0.493 0.746 0.080- 38 2.76 45 2.76 23 2.77 21 2.77 25 2.77 17 2.77 26 2.77 18 2.77 41 2.78 3 2.80 1 2.80 2 2.81 20 0.994 0.496 0.080- 34 2.75 36 2.76 28 2.77 27 2.77 35 2.77 22 2.77 24 2.77 17 2.77 18 2.77 16 2.80 5 2.80 10 2.80 21 0.494 0.996 0.080- 39 2.76 37 2.77 38 2.77 23 2.77 19 2.77 22 2.77 30 2.77 31 2.77 17 2.77 11 2.80 15 2.80 2 2.80 22 0.244 0.246 0.080- 35 2.76 39 2.77 31 2.77 24 2.77 33 2.77 20 2.77 23 2.77 27 2.77 21 2.77 15 2.80 16 2.80 8 2.81 23 0.244 0.996 0.080- 39 2.77 46 2.77 24 2.77 21 2.77 19 2.77 22 2.77 32 2.77 45 2.77 26 2.78 4 2.79 2 2.80 8 2.80 24 0.994 0.246 0.080- 35 2.76 46 2.76 22 2.77 23 2.77 20 2.77 44 2.77 18 2.77 29 2.77 32 2.78 5 2.80 8 2.80 6 2.80 25 0.493 0.496 0.080- 41 2.76 43 2.77 26 2.77 27 2.77 42 2.77 19 2.77 31 2.77 18 2.77 29 2.78 14 2.80 3 2.80 7 2.81 26 0.244 0.745 0.081- 45 2.76 32 2.76 28 2.77 25 2.77 27 2.77 43 2.77 19 2.77 47 2.78 23 2.78 12 2.80 3 2.80 4 2.81 27 0.244 0.496 0.080- 34 2.75 28 2.77 33 2.77 26 2.77 43 2.77 20 2.77 25 2.77 31 2.77 22 2.77 14 2.80 16 2.80 12 2.81 28 0.994 0.745 0.080- 34 2.76 40 2.76 27 2.77 26 2.77 32 2.77 20 2.77 17 2.78 30 2.78 47 2.78 12 2.80 10 2.80 9 2.80 29 0.744 0.246 0.080- 42 2.77 44 2.77 48 2.77 18 2.77 30 2.77 24 2.77 31 2.78 25 2.78 32 2.78 6 2.80 13 2.80 7 2.80 30 0.744 0.995 0.080- 40 2.76 37 2.76 48 2.77 17 2.77 21 2.77 32 2.77 29 2.77 31 2.78 28 2.78 9 2.80 11 2.80 13 2.80 31 0.493 0.246 0.080- 33 2.76 37 2.77 22 2.77 42 2.77 27 2.77 21 2.77 25 2.77 30 2.78 29 2.78 14 2.80 15 2.80 13 2.81 32 0.994 0.995 0.081- 46 2.75 48 2.76 26 2.76 28 2.77 23 2.77 30 2.77 29 2.78 24 2.78 47 2.79 9 2.80 4 2.80 6 2.82 33 0.328 0.328 0.158- 31 2.76 51 2.76 27 2.77 37 2.77 43 2.77 22 2.77 42 2.77 34 2.77 39 2.78 35 2.78 49 2.79 50 2.80 34 0.077 0.578 0.158- 27 2.75 20 2.75 28 2.76 47 2.76 35 2.77 36 2.77 33 2.77 40 2.78 43 2.78 55 2.79 51 2.79 53 2.80 35 0.077 0.328 0.158- 51 2.74 24 2.76 22 2.76 20 2.77 46 2.77 36 2.77 34 2.77 39 2.77 44 2.77 33 2.78 58 2.80 57 2.81 36 0.827 0.578 0.158- 18 2.75 20 2.76 55 2.77 17 2.77 44 2.77 41 2.77 35 2.77 38 2.77 34 2.77 40 2.78 64 2.80 58 2.81 37 0.578 0.079 0.158- 30 2.76 31 2.77 48 2.77 21 2.77 33 2.77 40 2.77 42 2.77 39 2.78 38 2.78 50 2.79 56 2.80 52 2.81 38 0.577 0.828 0.158- 19 2.76 17 2.76 21 2.77 45 2.77 36 2.77 39 2.77 40 2.77 41 2.78 37 2.78 61 2.79 56 2.79 64 2.80 39 0.327 0.078 0.158- 21 2.76 23 2.77 22 2.77 45 2.77 35 2.77 38 2.77 46 2.77 33 2.78 37 2.78 57 2.80 50 2.80 61 2.80 40 0.827 0.829 0.158- 28 2.76 30 2.76 17 2.76 37 2.77 48 2.77 38 2.77 47 2.77 55 2.78 34 2.78 36 2.78 54 2.80 56 2.80 41 0.577 0.578 0.158- 42 2.76 25 2.76 44 2.76 18 2.77 36 2.77 43 2.77 38 2.78 45 2.78 19 2.78 64 2.79 62 2.79 60 2.82 42 0.578 0.328 0.158- 44 2.76 41 2.76 29 2.77 48 2.77 31 2.77 25 2.77 37 2.77 33 2.77 43 2.78 49 2.78 52 2.81 60 2.81 43 0.327 0.578 0.158- 47 2.76 25 2.77 27 2.77 33 2.77 41 2.77 26 2.77 45 2.77 42 2.78 34 2.78 53 2.79 62 2.80 49 2.81 44 0.827 0.328 0.158- 42 2.76 41 2.76 29 2.77 36 2.77 48 2.77 24 2.77 46 2.77 35 2.77 18 2.77 58 2.79 59 2.80 60 2.81 45 0.327 0.828 0.158- 26 2.76 19 2.76 39 2.77 38 2.77 47 2.77 46 2.77 43 2.77 23 2.77 41 2.78 61 2.79 63 2.79 62 2.81 46 0.077 0.078 0.158- 32 2.75 24 2.76 48 2.77 23 2.77 35 2.77 44 2.77 45 2.77 39 2.77 47 2.78 57 2.79 59 2.80 63 2.80 47 0.078 0.827 0.159- 43 2.76 34 2.76 45 2.77 40 2.77 53 2.78 26 2.78 63 2.78 28 2.78 46 2.78 54 2.79 48 2.79 32 2.79 48 0.827 0.078 0.158- 32 2.76 30 2.77 42 2.77 37 2.77 46 2.77 44 2.77 40 2.77 29 2.77 47 2.79 59 2.79 54 2.80 52 2.81 49 0.414 0.409 0.237- 52 2.74 60 2.75 50 2.77 42 2.78 62 2.78 53 2.79 33 2.79 43 2.81 51 2.81 50 0.412 0.160 0.237- 56 2.76 51 2.76 49 2.77 52 2.77 61 2.77 57 2.78 37 2.79 39 2.80 33 2.80 51 0.161 0.407 0.235- 57 2.74 35 2.74 33 2.76 50 2.76 58 2.76 34 2.79 53 2.80 55 2.81 49 2.81 52 0.661 0.161 0.238- 49 2.74 54 2.76 60 2.77 59 2.77 50 2.77 56 2.77 37 2.81 48 2.81 42 2.81 53 0.161 0.659 0.237- 68 2.64 47 2.78 43 2.79 62 2.79 49 2.79 55 2.79 54 2.80 51 2.80 34 2.80 63 2.80 54 0.910 0.912 0.237- 52 2.76 59 2.77 56 2.77 55 2.78 47 2.79 63 2.79 53 2.80 40 2.80 48 2.80 55 0.908 0.662 0.236- 64 2.75 56 2.76 36 2.77 58 2.77 40 2.78 54 2.78 34 2.79 53 2.79 51 2.81 56 0.660 0.911 0.237- 50 2.76 55 2.76 61 2.77 54 2.77 52 2.77 64 2.78 38 2.79 40 2.80 37 2.80 57 0.161 0.160 0.237- 51 2.74 63 2.75 61 2.77 59 2.77 50 2.78 58 2.78 46 2.79 39 2.80 35 2.81 58 0.910 0.411 0.237- 51 2.76 60 2.76 59 2.77 64 2.77 55 2.77 57 2.78 44 2.79 35 2.80 36 2.81 59 0.911 0.161 0.237- 60 2.76 58 2.77 54 2.77 52 2.77 57 2.77 63 2.77 48 2.79 44 2.80 46 2.80 60 0.661 0.410 0.238- 49 2.75 58 2.76 59 2.76 52 2.77 62 2.77 64 2.77 42 2.81 44 2.81 41 2.82 61 0.411 0.910 0.237- 63 2.76 62 2.77 56 2.77 64 2.77 57 2.77 50 2.77 45 2.79 38 2.79 39 2.80 62 0.412 0.660 0.237- 66 2.26 64 2.76 61 2.77 60 2.77 63 2.78 49 2.78 53 2.79 41 2.79 43 2.80 45 2.81 63 0.161 0.911 0.237- 57 2.75 61 2.76 59 2.77 47 2.78 62 2.78 54 2.79 45 2.79 53 2.80 46 2.80 64 0.661 0.661 0.237- 55 2.75 62 2.76 58 2.77 61 2.77 60 2.77 56 2.78 41 2.79 36 2.80 38 2.80 65 0.602 0.340 0.326- 71 1.01 66 2.22 66 0.454 0.560 0.307- 69 1.06 65 2.22 62 2.26 67 0.246 0.504 0.327- 70 1.00 68 1.56 68 0.118 0.654 0.326- 70 0.96 67 1.56 53 2.64 69 0.426 0.598 0.341- 66 1.06 70 0.155 0.565 0.311- 68 0.96 67 1.00 71 0.597 0.343 0.361- 65 1.01 72 0.343 0.449 0.383- 73 0.458 0.479 0.380- IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6659 direct lattice vectors reciprocal lattice vectors 11.086898730 0.000000000 0.000000000 0.090196549 -0.052074996 0.000000000 5.543448940 9.601536190 0.000000000 0.000000000 0.104150001 0.000000000 0.000000000 0.000000000 29.052412550 0.000000000 0.000000000 0.034420549 length of vectors 11.086898730 11.086898726 29.052412550 0.104150001 0.104150001 0.034420549 position of ions in fractional coordinates (direct lattice) 0.660201690 0.662495430 0.001126260 0.410318490 0.912549650 0.001024170 0.410398800 0.662502690 0.001261380 0.160269770 0.912546010 0.001252750 0.910285640 0.412391140 0.001204520 0.910368100 0.162456350 0.001147700 0.660366110 0.412506810 0.001133240 0.160153290 0.162550360 0.000993580 0.910320940 0.912538890 0.001357180 0.910168310 0.662538970 0.001188330 0.660155560 0.912529930 0.001191840 0.160361580 0.662438000 0.001195540 0.660336090 0.162450570 0.001138420 0.410389680 0.412466590 0.001329500 0.410329740 0.162422910 0.001225820 0.160333380 0.412386390 0.001222040 0.743709180 0.745549790 0.080243270 0.743693550 0.495525890 0.080301940 0.493482240 0.745833230 0.080320170 0.993924670 0.495603540 0.080219280 0.493665350 0.995581250 0.080324550 0.243777890 0.245655870 0.080280850 0.243775820 0.995752040 0.080068350 0.994053050 0.245571310 0.080359520 0.493273270 0.495871310 0.080476720 0.243575160 0.745328980 0.080520110 0.243616590 0.495645050 0.080489240 0.994208040 0.745144550 0.080473390 0.743853100 0.245554010 0.080232460 0.743739580 0.995481630 0.080333870 0.493356780 0.245760360 0.080408130 0.994310490 0.994569720 0.080653850 0.327810720 0.328359430 0.158069060 0.077062160 0.578069210 0.157653640 0.077095010 0.328138820 0.157800120 0.827063740 0.577927370 0.157700720 0.577538290 0.078721860 0.157974160 0.577326870 0.828121560 0.157896240 0.327302150 0.078263270 0.157830020 0.827057970 0.828833450 0.157833180 0.577445880 0.577706210 0.158151290 0.577987320 0.328290970 0.158058680 0.327403520 0.578296650 0.158291690 0.826883670 0.328380640 0.158142280 0.327325050 0.828461080 0.157904110 0.076983660 0.078324110 0.157816350 0.078383590 0.826541410 0.158985470 0.827254080 0.078497340 0.157981210 0.413643340 0.408591750 0.236954530 0.411598860 0.160103240 0.236848850 0.160770900 0.407180190 0.235377220 0.661022970 0.160891310 0.237516740 0.161261160 0.659129110 0.236926340 0.909759950 0.911920630 0.236991350 0.908125990 0.661730580 0.235782560 0.660329370 0.911378620 0.236825430 0.161072050 0.159975560 0.236820650 0.910093890 0.410600730 0.236906980 0.910711160 0.160896850 0.236903690 0.661298790 0.410177350 0.238069220 0.411125190 0.910390840 0.236819000 0.411965870 0.660435110 0.237236260 0.161449110 0.911369770 0.236921100 0.660713660 0.660523110 0.236902380 0.602284310 0.340404240 0.326476420 0.454235510 0.559690730 0.307283490 0.245550570 0.503520210 0.327125780 0.118136240 0.654299590 0.326110750 0.425540570 0.597773480 0.341371400 0.155091430 0.565449400 0.310987170 0.596610030 0.343059550 0.361086710 0.343126760 0.448552880 0.383153430 0.457950910 0.479142020 0.379597720 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) 0.66020169 0.66249543 0.00112626 0.41031849 0.91254965 0.00102417 0.41039880 0.66250269 0.00126138 0.16026977 0.91254601 0.00125275 0.91028564 0.41239114 0.00120452 0.91036810 0.16245635 0.00114770 0.66036611 0.41250681 0.00113324 0.16015329 0.16255036 0.00099358 0.91032094 0.91253889 0.00135718 0.91016831 0.66253897 0.00118833 0.66015556 0.91252993 0.00119184 0.16036158 0.66243800 0.00119554 0.66033609 0.16245057 0.00113842 0.41038968 0.41246659 0.00132950 0.41032974 0.16242291 0.00122582 0.16033338 0.41238639 0.00122204 0.74370918 0.74554979 0.08024327 0.74369355 0.49552589 0.08030194 0.49348224 0.74583323 0.08032017 0.99392467 0.49560354 0.08021928 0.49366535 0.99558125 0.08032455 0.24377789 0.24565587 0.08028085 0.24377582 0.99575204 0.08006835 0.99405305 0.24557131 0.08035952 0.49327327 0.49587131 0.08047672 0.24357516 0.74532898 0.08052011 0.24361659 0.49564505 0.08048924 0.99420804 0.74514455 0.08047339 0.74385310 0.24555401 0.08023246 0.74373958 0.99548163 0.08033387 0.49335678 0.24576036 0.08040813 0.99431049 0.99456972 0.08065385 0.32781072 0.32835943 0.15806906 0.07706216 0.57806921 0.15765364 0.07709501 0.32813882 0.15780012 0.82706374 0.57792737 0.15770072 0.57753829 0.07872186 0.15797416 0.57732687 0.82812156 0.15789624 0.32730215 0.07826327 0.15783002 0.82705797 0.82883345 0.15783318 0.57744588 0.57770621 0.15815129 0.57798732 0.32829097 0.15805868 0.32740352 0.57829665 0.15829169 0.82688367 0.32838064 0.15814228 0.32732505 0.82846108 0.15790411 0.07698366 0.07832411 0.15781635 0.07838359 0.82654141 0.15898547 0.82725408 0.07849734 0.15798121 0.41364334 0.40859175 0.23695453 0.41159886 0.16010324 0.23684885 0.16077090 0.40718019 0.23537722 0.66102297 0.16089131 0.23751674 0.16126116 0.65912911 0.23692634 0.90975995 0.91192063 0.23699135 0.90812599 0.66173058 0.23578256 0.66032937 0.91137862 0.23682543 0.16107205 0.15997556 0.23682065 0.91009389 0.41060073 0.23690698 0.91071116 0.16089685 0.23690369 0.66129879 0.41017735 0.23806922 0.41112519 0.91039084 0.23681900 0.41196587 0.66043511 0.23723626 0.16144911 0.91136977 0.23692110 0.66071366 0.66052311 0.23690238 0.60228431 0.34040424 0.32647642 0.45423551 0.55969073 0.30728349 0.24555057 0.50352021 0.32712578 0.11813624 0.65429959 0.32611075 0.42554057 0.59777348 0.34137140 0.15509143 0.56544940 0.31098717 0.59661003 0.34305955 0.36108671 0.34312676 0.44855288 0.38315343 0.45795091 0.47914202 0.37959772 position of ions in cartesian coordinates (Angst): 10.99209887 6.36097385 0.03272057 9.60783194 8.76187849 0.02975461 8.22259977 6.36104355 0.03664613 6.83554692 8.76184354 0.03639541 12.37831393 3.95958846 0.03499421 10.99372741 1.55983052 0.03334345 9.60812262 3.96069906 0.03292336 2.67669293 1.56073316 0.02886590 15.15124882 8.76177518 0.03942935 13.76369483 6.36139190 0.03452385 12.37764091 8.76168915 0.03462583 5.45010383 6.36042243 0.03473332 8.22161580 1.55977503 0.03307385 6.83643630 3.96031289 0.03862518 5.44966738 1.55950945 0.03561303 4.06364284 3.95954285 0.03550321 12.37834556 7.15842329 2.33126058 10.99217754 4.75780977 2.33296509 9.60567605 7.16114475 2.33349471 13.76689508 4.75855533 2.33056362 10.99217157 9.55910940 2.33362196 4.06452155 2.35867373 2.33235237 8.22261842 9.56074925 2.32617874 12.38227752 2.35786182 2.33463793 8.21770808 4.76112633 2.33804287 6.83218628 7.15630317 2.33930345 5.44853549 4.75895388 2.33840661 15.15335462 7.15453236 2.33794613 9.60824011 2.35769571 2.33094653 13.76416699 9.55815290 2.33389273 6.83215666 2.35967699 2.33605017 16.53716617 9.54939716 2.34318892 5.45464799 3.15275495 4.59228754 4.05887751 5.55035244 4.58021859 2.67376536 3.15063676 4.58447419 12.37328280 5.54899056 4.58158638 6.83949915 0.75585079 4.58953047 10.99141413 7.95123913 4.58726670 4.06261423 0.75144762 4.58534285 13.76410387 7.95807437 4.58543466 9.60456887 5.54686708 4.59467652 8.22795111 3.15209763 4.59198598 6.83564762 5.55253621 4.59875548 10.98793682 3.15295860 4.59441476 8.22155138 7.95449904 4.58749535 1.28769575 0.75203178 4.58494571 5.45092103 7.93606726 4.61891146 9.60682821 0.75369505 4.58973529 6.85102932 3.92310847 6.88410076 5.45087901 1.53723705 6.88103050 4.03963328 3.90955533 6.83827610 8.22058749 1.54480374 6.90043432 5.44173472 6.32865200 6.88328177 15.14160188 8.75583893 6.88517047 13.73657057 6.35363011 6.85005221 12.37318570 8.75063480 6.88035009 2.67260586 1.53601113 6.88021122 12.36626297 3.94239777 6.88271932 10.98888588 1.54485693 6.88262374 9.60554991 3.93833267 6.91648519 9.60480848 8.74115060 6.88016329 8.22851219 6.34119161 6.89228570 6.84210172 8.75054983 6.88312954 10.98684157 6.34203654 6.88258568 8.56447868 3.26840363 9.48492764 8.13868008 5.37389080 8.92732672 5.51363288 4.83456752 9.50379312 4.93684090 6.28228119 9.47430405 8.03165197 5.73954370 9.91766275 4.85402286 5.42918288 9.03492756 8.51628808 3.29389868 10.49044007 6.29074163 4.30679671 11.13153152 7.73335469 4.60049945 11.02822956 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231 k-point 2 : 0.3333 0.0000 0.0000 plane waves: 56149 k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149 k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149 k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196 maximum and minimum number of plane-waves per node : 3542 3485 maximum number of plane-waves: 56231 maximum index in each direction: IXMAX= 18 IYMAX= 18 IZMAX= 47 IXMIN= -18 IYMIN= -18 IZMIN= -47 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 80 to avoid them WARNING: aliasing errors must be expected set NGY to 80 to avoid them NGZ is ok and might be reduce to 192 parallel 3D FFT for wavefunctions: minimum data exchange during FFTs selected (reduces bandwidth) parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 37 NGY = 37 NGZ = 95 (NGX =144 NGY =144 NGZ =384) gives a total of 130055 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 674.0000000 magnetization 73.0000000 keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for augmentation-charges 4609 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.122 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9008 total energy-change (2. order) : 0.4227682E+04 (-0.2539314E+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] -14311.224771 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.011997 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66433455 Ewald energy TEWEN = 355069.47845723 -Hartree energ DENC = -405556.44690852 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.21744772 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00275640 eigenvalues EBANDS = 2472.96344405 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4227.68208844 eV energy without entropy = 4227.67933204 energy(sigma->0) = 4227.68116964 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11008 total energy-change (2. order) :-0.4332422E+04 (-0.3927880E+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] -14311.224771 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.011997 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66433455 Ewald energy TEWEN = 355069.47845723 -Hartree energ DENC = -405556.44690852 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.21744772 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00172757 eigenvalues EBANDS = -1859.45790436 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -104.74028880 eV energy without entropy = -104.74201637 energy(sigma->0) = -104.74086466 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10256 total energy-change (2. order) :-0.3214978E+03 (-0.3008486E+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] -14311.224771 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.011997 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66433455 Ewald energy TEWEN = 355069.47845723 -Hartree energ DENC = -405556.44690852 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.21744772 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00570202 eigenvalues EBANDS = -2180.95967728 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.23808727 eV energy without entropy = -426.24378929 energy(sigma->0) = -426.23998794 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11000 total energy-change (2. order) :-0.8532923E+01 (-0.8415391E+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] -14311.224771 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.011997 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66433455 Ewald energy TEWEN = 355069.47845723 -Hartree energ DENC = -405556.44690852 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.21744772 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01084386 eigenvalues EBANDS = -2189.49774221 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.77101035 eV energy without entropy = -434.78185422 energy(sigma->0) = -434.77462497 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10976 total energy-change (2. order) :-0.2913890E+00 (-0.2904714E+00) number of electron 674.0000010 magnetization 69.7870325 augmentation part 188.6811790 magnetization 54.6178418 DIPCOR: dipole corrections for dipol direction 3 min pos 232, dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem Tr[quadrupol] -14311.224771 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.011997 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99788E+01 rms(broyden)= 0.99784E+01 rms(prec ) = 0.10046E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66433455 Ewald energy TEWEN = 355069.47845723 -Hartree energ DENC = -405556.44690852 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.21744772 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01066881 eigenvalues EBANDS = -2189.78895620 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.06239940 eV energy without entropy = -435.07306821 energy(sigma->0) = -435.06595567 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9716 total energy-change (2. order) : 0.5674868E+02 (-0.1138152E+02) number of electron 674.0000011 magnetization 66.4538991 augmentation part 198.5110703 magnetization 48.0571975 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 0.129672 electrons x Angstroem Tr[quadrupol] -14301.304729 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000492 eV added-field ion interaction -0.090296 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67945E+01 rms(broyden)= 0.67943E+01 rms(prec ) = 0.69836E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0641 1.0641 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.56154935 Ewald energy TEWEN = 355069.47845723 -Hartree energ DENC = -404809.39754192 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 378.23087609 PAW double counting = 52107.11542716 -50398.29667332 entropy T*S EENTRO = 0.00217445 eigenvalues EBANDS = -2797.95862548 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.31372313 eV energy without entropy = -378.31589758 energy(sigma->0) = -378.31444794 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9928 total energy-change (2. order) :-0.1191957E+03 (-0.1592306E+02) number of electron 674.0000010 magnetization 63.3267476 augmentation part 194.3963746 magnetization 52.7465038 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.754938 electrons x Angstroem Tr[quadrupol] -14324.781176 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016674 eV added-field ion interaction -15.241532 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90392E+01 rms(broyden)= 0.90389E+01 rms(prec ) = 0.10091E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8844 1.4169 0.3519 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.39413240 Ewald energy TEWEN = 355069.47845723 -Hartree energ DENC = -405625.46473509 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.19144123 PAW double counting = 57291.79560104 -55629.08417538 entropy T*S EENTRO = 0.01063983 eigenvalues EBANDS = -2025.78146598 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -497.50947141 eV energy without entropy = -497.52011124 energy(sigma->0) = -497.51301802 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9886 total energy-change (2. order) : 0.1078489E+03 (-0.5996325E+01) number of electron 674.0000011 magnetization 61.7463064 augmentation part 201.3347675 magnetization 46.3495213 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.637912 electrons x Angstroem Tr[quadrupol] -14313.107838 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011905 eV added-field ion interaction 12.878874 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40701E+01 rms(broyden)= 0.40699E+01 rms(prec ) = 0.49937E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9045 1.8255 0.5802 0.3078 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.51930660 Ewald energy TEWEN = 355069.47845723 -Hartree energ DENC = -405031.10272250 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.19285942 PAW double counting = 60546.62990640 -58919.15340826 entropy T*S EENTRO = -0.00348174 eigenvalues EBANDS = -2510.17212480 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.66057433 eV energy without entropy = -389.65709259 energy(sigma->0) = -389.65941375 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10288 total energy-change (2. order) :-0.1400654E+03 (-0.5072385E+01) number of electron 674.0000010 magnetization 59.4630490 augmentation part 196.7847942 magnetization 46.9948865 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -3.385313 electrons x Angstroem Tr[quadrupol] -14305.843246 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.335279 eV added-field ion interaction -48.145374 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92116E+01 rms(broyden)= 0.92114E+01 rms(prec ) = 0.12822E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8434 2.1987 0.7407 0.3083 0.1260 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1305.17168514 Ewald energy TEWEN = 355069.47845723 -Hartree energ DENC = -404931.83403745 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.04192503 PAW double counting = 61320.59666336 -59697.43354298 entropy T*S EENTRO = 0.00202464 eigenvalues EBANDS = -2682.69978211 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -529.72597382 eV energy without entropy = -529.72799847 energy(sigma->0) = -529.72664871 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10520 total energy-change (2. order) : 0.1411046E+03 (-0.4141570E+01) number of electron 674.0000011 magnetization 58.0332377 augmentation part 201.4309005 magnetization 41.3724301 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 0.848227 electrons x Angstroem Tr[quadrupol] -14313.990209 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.021049 eV added-field ion interaction 4.470947 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38773E+01 rms(broyden)= 0.38769E+01 rms(prec ) = 0.42244E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7560 2.2707 0.7507 0.3915 0.2591 0.1081 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.10223528 Ewald energy TEWEN = 355069.47845723 -Hartree energ DENC = -405069.92799611 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.35000225 PAW double counting = 62424.78246490 -60811.67834132 entropy T*S EENTRO = 0.00370717 eigenvalues EBANDS = -2450.68257351 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.62141080 eV energy without entropy = -388.62511797 energy(sigma->0) = -388.62264652 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9824 total energy-change (2. order) : 0.1590345E+02 (-0.8177953E+00) number of electron 674.0000010 magnetization 57.1075801 augmentation part 201.4346525 magnetization 40.6750465 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 0.176892 electrons x Angstroem Tr[quadrupol] -14313.121954 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000915 eV added-field ion interaction 0.404604 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17316E+01 rms(broyden)= 0.17315E+01 rms(prec ) = 0.18281E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7230 1.9835 0.7877 0.7877 0.3798 0.2904 0.1088 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.05602673 Ewald energy TEWEN = 355069.47845723 -Hartree energ DENC = -405069.28272687 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.56143174 PAW double counting = 62694.00735931 -61081.71985468 entropy T*S EENTRO = -0.00237033 eigenvalues EBANDS = -2429.76691423 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.71795778 eV energy without entropy = -372.71558744 energy(sigma->0) = -372.71716767 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10216 total energy-change (2. order) :-0.5000374E+01 (-0.4605766E+00) number of electron 674.0000011 magnetization 56.0541288 augmentation part 200.9927485 magnetization 39.4745178 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 -0.055296 electrons x Angstroem Tr[quadrupol] -14312.267934 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000089 eV added-field ion interaction 0.038505 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12375E+01 rms(broyden)= 0.12374E+01 rms(prec ) = 0.13342E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6975 1.9623 0.8236 0.8236 0.5354 0.3144 0.3144 0.1090 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.69075307 Ewald energy TEWEN = 355069.47845723 -Hartree energ DENC = -405071.44553221 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.14896847 PAW double counting = 62060.58589356 -60439.99556854 entropy T*S EENTRO = -0.00033302 eigenvalues EBANDS = -2437.13160345 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.71833158 eV energy without entropy = -377.71799856 energy(sigma->0) = -377.71822057 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10173 total energy-change (2. order) :-0.3110979E+01 (-0.1536711E+00) number of electron 674.0000011 magnetization 53.5366195 augmentation part 200.7923511 magnetization 37.2876599 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 -0.006189 electrons x Angstroem Tr[quadrupol] -14312.625766 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction 0.004310 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12200E+01 rms(broyden)= 0.12200E+01 rms(prec ) = 0.12862E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7163 2.0260 0.9496 0.9496 0.7850 0.1090 0.3345 0.3345 0.2422 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65664616 Ewald energy TEWEN = 355069.47845723 -Hartree energ DENC = -405093.03881636 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.89812273 PAW double counting = 62034.25051152 -60412.54820938 entropy T*S EENTRO = 0.00042820 eigenvalues EBANDS = -2417.47708402 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.82931060 eV energy without entropy = -380.82973880 energy(sigma->0) = -380.82945333 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10242 total energy-change (2. order) :-0.3422227E+01 (-0.9141708E-01) number of electron 674.0000011 magnetization 51.4644265 augmentation part 200.5330445 magnetization 35.4768487 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 0.084278 electrons x Angstroem Tr[quadrupol] -14313.852475 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000208 eV added-field ion interaction 0.444223 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10381E+01 rms(broyden)= 0.10381E+01 rms(prec ) = 0.11212E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7200 2.1234 0.9566 0.9566 0.9782 0.4787 0.1090 0.3673 0.2853 0.2251 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.09635245 Ewald energy TEWEN = 355069.47845723 -Hartree energ DENC = -405142.20406557 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.47668446 PAW double counting = 62144.34582656 -60522.56629468 entropy T*S EENTRO = -0.00743234 eigenvalues EBANDS = -2369.82169904 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.25153761 eV energy without entropy = -384.24410527 energy(sigma->0) = -384.24906016 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10191 total energy-change (2. order) :-0.2369940E+01 (-0.5349839E-01) number of electron 674.0000011 magnetization 48.6084395 augmentation part 200.4027755 magnetization 32.6323165 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 0.093764 electrons x Angstroem Tr[quadrupol] -14314.569021 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000257 eV added-field ion interaction 0.494222 eV (added to PSCEN) Broyden mixing: rms(total) = 0.81185E+00 rms(broyden)= 0.81183E+00 rms(prec ) = 0.87252E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7131 2.1635 1.0207 1.0207 0.9942 0.5941 0.1090 0.3565 0.3460 0.3131 0.2134 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.14630253 Ewald energy TEWEN = 355069.47845723 -Hartree energ DENC = -405170.70380786 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.67048489 PAW double counting = 62211.73830455 -60590.52238442 entropy T*S EENTRO = -0.00104295 eigenvalues EBANDS = -2341.37842528 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.62147799 eV energy without entropy = -386.62043504 energy(sigma->0) = -386.62113034 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10982 total energy-change (2. order) :-0.3873610E+01 (-0.9010476E-01) number of electron 674.0000010 magnetization 44.0629430 augmentation part 200.3028964 magnetization 28.8141018 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.066873 electrons x Angstroem Tr[quadrupol] -14315.162006 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000131 eV added-field ion interaction 0.552007 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71700E+00 rms(broyden)= 0.71698E+00 rms(prec ) = 0.74446E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7823 2.0780 2.0780 1.1026 0.7264 0.7264 0.6424 0.1090 0.3579 0.2963 0.2761 0.2120 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.20421351 Ewald energy TEWEN = 355069.47845723 -Hartree energ DENC = -405192.97022197 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.24765396 PAW double counting = 62179.53276041 -60558.37245241 entropy T*S EENTRO = -0.00975994 eigenvalues EBANDS = -2320.55637220 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.49508808 eV energy without entropy = -390.48532814 energy(sigma->0) = -390.49183477 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12080 total energy-change (2. order) :-0.5907952E+01 (-0.2216007E+00) number of electron 674.0000010 magnetization 39.7886979 augmentation part 200.1514593 magnetization 25.9012462 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 0.025724 electrons x Angstroem Tr[quadrupol] -14315.724183 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000019 eV added-field ion interaction 0.135588 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72045E+00 rms(broyden)= 0.72043E+00 rms(prec ) = 0.77596E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8219 2.5028 2.5028 1.0281 0.7692 0.7692 0.7132 0.1090 0.3481 0.3481 0.3003 0.2605 0.2112 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.78790679 Ewald energy TEWEN = 355069.47845723 -Hartree energ DENC = -405214.43703910 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.91528467 PAW double counting = 61980.23877582 -60357.39823412 entropy T*S EENTRO = -0.01199760 eigenvalues EBANDS = -2302.92682681 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.40303981 eV energy without entropy = -396.39104220 energy(sigma->0) = -396.39904060 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11985 total energy-change (2. order) :-0.4358004E+01 (-0.1924006E+00) number of electron 674.0000010 magnetization 37.1270422 augmentation part 200.0977072 magnetization 24.7986261 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.010673 electrons x Angstroem Tr[quadrupol] -14315.915284 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction -0.342849 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66011E+00 rms(broyden)= 0.66010E+00 rms(prec ) = 0.71166E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8173 2.6708 2.6708 0.8964 0.8964 0.7733 0.7733 0.3955 0.3955 0.1090 0.3018 0.2904 0.2417 0.2097 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.30948534 Ewald energy TEWEN = 355069.47845723 -Hartree energ DENC = -405219.47156910 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.37212674 PAW double counting = 61785.09755906 -60160.49342957 entropy T*S EENTRO = -0.02001920 eigenvalues EBANDS = -2300.98428781 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.76104400 eV energy without entropy = -400.74102480 energy(sigma->0) = -400.75437093 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11198 total energy-change (2. order) :-0.2517875E+01 (-0.7403252E-01) number of electron 674.0000010 magnetization 33.9287118 augmentation part 200.1008431 magnetization 22.7401203 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.013670 electrons x Angstroem Tr[quadrupol] -14315.972951 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000005 eV added-field ion interaction -0.520698 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62528E+00 rms(broyden)= 0.62528E+00 rms(prec ) = 0.66604E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8176 3.2051 2.4593 0.9769 0.9769 0.6916 0.6916 0.4984 0.4984 0.1090 0.3317 0.2932 0.2727 0.2118 0.2301 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.13163410 Ewald energy TEWEN = 355069.47845723 -Hartree energ DENC = -405214.86358045 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.63683585 PAW double counting = 61723.89864720 -60098.83251303 entropy T*S EENTRO = -0.02063718 eigenvalues EBANDS = -2306.65839608 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.27891905 eV energy without entropy = -403.25828187 energy(sigma->0) = -403.27203999 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11657 total energy-change (2. order) :-0.2591752E+01 (-0.8360148E-01) number of electron 674.0000010 magnetization 28.3592526 augmentation part 200.0709952 magnetization 18.3523742 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.013054 electrons x Angstroem Tr[quadrupol] -14316.002334 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000005 eV added-field ion interaction -0.536174 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57092E+00 rms(broyden)= 0.57092E+00 rms(prec ) = 0.61386E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9415 4.7799 2.1905 1.2230 1.2230 0.7713 0.7713 0.7969 0.6040 0.1090 0.3590 0.3199 0.3099 0.2577 0.2113 0.1960 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.11615920 Ewald energy TEWEN = 355069.47845723 -Hartree energ DENC = -405208.07720179 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.69120265 PAW double counting = 61700.99310255 -60075.95025650 entropy T*S EENTRO = -0.01255904 eigenvalues EBANDS = -2314.06020866 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.87067105 eV energy without entropy = -405.85811201 energy(sigma->0) = -405.86648470 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12728 total energy-change (2. order) :-0.3538675E+01 (-0.1741230E+00) number of electron 674.0000010 magnetization 22.4792862 augmentation part 200.0253784 magnetization 14.4136799 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.003715 electrons x Angstroem Tr[quadrupol] -14316.042943 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.141508 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50862E+00 rms(broyden)= 0.50861E+00 rms(prec ) = 0.55798E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1025 7.4828 2.0868 1.4439 1.4439 0.7955 0.7955 0.8576 0.5523 0.4514 0.1090 0.3371 0.3371 0.2817 0.2588 0.2103 0.1959 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.79384487 Ewald energy TEWEN = 355069.47845723 -Hartree energ DENC = -405192.91996224 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.74013148 PAW double counting = 61726.72008201 -60102.52992959 entropy T*S EENTRO = -0.02120086 eigenvalues EBANDS = -2329.62140221 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.40934601 eV energy without entropy = -409.38814515 energy(sigma->0) = -409.40227905 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12529 total energy-change (2. order) :-0.2784551E+01 (-0.1361378E+00) number of electron 674.0000010 magnetization 20.6165090 augmentation part 200.0370657 magnetization 15.3845853 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.039365 electrons x Angstroem Tr[quadrupol] -14315.744513 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000045 eV added-field ion interaction 1.381992 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57687E+00 rms(broyden)= 0.57685E+00 rms(prec ) = 0.61239E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0737 7.8517 2.0926 1.4924 1.4924 0.8055 0.8055 0.8350 0.5690 0.4510 0.3391 0.3391 0.1090 0.2760 0.2615 0.2098 0.1972 0.1259 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.03428394 Ewald energy TEWEN = 355069.47845723 -Hartree energ DENC = -405165.37414261 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.19476156 PAW double counting = 61717.89402610 -60094.37618615 entropy T*S EENTRO = -0.02936218 eigenvalues EBANDS = -2357.96636775 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.19389654 eV energy without entropy = -412.16453435 energy(sigma->0) = -412.18410914 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10473 total energy-change (2. order) :-0.1199665E+01 (-0.1208778E-01) number of electron 674.0000010 magnetization 20.8262483 augmentation part 200.0383203 magnetization 16.5263670 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.052614 electrons x Angstroem Tr[quadrupol] -14315.475197 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000081 eV added-field ion interaction 1.847124 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57056E+00 rms(broyden)= 0.57056E+00 rms(prec ) = 0.60444E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0261 7.7101 2.0829 1.4751 1.4751 0.8001 0.8001 0.8357 0.2889 0.5463 0.4914 0.1090 0.3428 0.3428 0.2704 0.2704 0.2250 0.2119 0.1926 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.49938087 Ewald energy TEWEN = 355069.47845723 -Hartree energ DENC = -405151.65122357 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.96010954 PAW double counting = 61697.40170195 -60073.95989286 entropy T*S EENTRO = -0.02338401 eigenvalues EBANDS = -2372.04934445 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.39356198 eV energy without entropy = -413.37017797 energy(sigma->0) = -413.38576731 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10865 total energy-change (2. order) :-0.1261827E+00 (-0.1814746E-02) number of electron 674.0000010 magnetization 21.2423859 augmentation part 200.0418595 magnetization 16.8355832 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.051869 electrons x Angstroem Tr[quadrupol] -14315.494343 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000079 eV added-field ion interaction 1.820966 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56789E+00 rms(broyden)= 0.56789E+00 rms(prec ) = 0.60122E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9851 7.6566 2.0844 1.4738 1.4738 0.7997 0.7997 0.8324 0.4794 0.5339 0.5059 0.3434 0.3434 0.1090 0.2699 0.2699 0.2156 0.2156 0.1909 0.1191 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.47322516 Ewald energy TEWEN = 355069.47845723 -Hartree energ DENC = -405153.02806445 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.83896163 PAW double counting = 61700.05625493 -60076.61453912 entropy T*S EENTRO = -0.02451912 eigenvalues EBANDS = -2370.65015422 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.51974464 eV energy without entropy = -413.49522553 energy(sigma->0) = -413.51157160 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10198 total energy-change (2. order) : 0.6748316E-01 (-0.4532030E-03) number of electron 674.0000010 magnetization 21.5834195 augmentation part 200.0423813 magnetization 16.9529720 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.051688 electrons x Angstroem Tr[quadrupol] -14315.526810 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000078 eV added-field ion interaction 1.814610 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55911E+00 rms(broyden)= 0.55911E+00 rms(prec ) = 0.59056E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9681 7.6041 2.0881 1.4804 1.4804 0.8192 0.8012 0.8012 0.8258 0.5470 0.4799 0.1090 0.3413 0.3413 0.2481 0.2481 0.2743 0.2635 0.2086 0.2086 0.1910 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.46686958 Ewald energy TEWEN = 355069.47845723 -Hartree energ DENC = -405154.82140611 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.91056234 PAW double counting = 61702.64147125 -60079.17598343 entropy T*S EENTRO = -0.02656716 eigenvalues EBANDS = -2368.87629850 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.45226148 eV energy without entropy = -413.42569432 energy(sigma->0) = -413.44340576 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10236 total energy-change (2. order) : 0.2874096E-01 (-0.1957984E-03) number of electron 674.0000010 magnetization 25.8716224 augmentation part 200.0418662 magnetization 21.0565044 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.051666 electrons x Angstroem Tr[quadrupol] -14315.534974 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000078 eV added-field ion interaction 1.813846 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55447E+00 rms(broyden)= 0.55447E+00 rms(prec ) = 0.58593E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0618 7.2468 3.1335 2.0832 1.5554 1.5554 0.8141 0.8141 0.7566 0.5792 0.5792 0.5917 0.1090 0.4207 0.3392 0.3392 0.2758 0.2758 0.2502 0.2108 0.1940 0.1735 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.46610586 Ewald energy TEWEN = 355069.47845723 -Hartree energ DENC = -405155.34682665 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.94401720 PAW double counting = 61703.45409220 -60079.97658883 entropy T*S EENTRO = -0.02798038 eigenvalues EBANDS = -2368.36543045 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.42352052 eV energy without entropy = -413.39554013 energy(sigma->0) = -413.41419372 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15982 total energy-change (2. order) : 0.2531846E+00 (-0.9658137E-02) number of electron 674.0000010 magnetization 30.6678184 augmentation part 200.0628128 magnetization 23.4099272 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.046573 electrons x Angstroem Tr[quadrupol] -14315.532991 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000063 eV added-field ion interaction 1.635062 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49838E+00 rms(broyden)= 0.49837E+00 rms(prec ) = 0.53392E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1774 7.2788 5.8280 1.9666 1.6321 1.6321 0.8555 0.8555 0.7055 0.7055 0.6530 0.6530 0.6255 0.1090 0.3567 0.3567 0.2997 0.2997 0.2581 0.2557 0.2106 0.1943 0.1711 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.28733579 Ewald energy TEWEN = 355069.47845723 -Hartree energ DENC = -405157.03823305 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.34542120 PAW double counting = 61726.93659801 -60103.60932374 entropy T*S EENTRO = -0.02518451 eigenvalues EBANDS = -2366.49604014 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.17033590 eV energy without entropy = -413.14515139 energy(sigma->0) = -413.16194106 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16940 total energy-change (2. order) : 0.4149340E+00 (-0.1678227E-01) number of electron 674.0000010 magnetization 33.7174143 augmentation part 200.0915553 magnetization 24.3922652 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.051179 electrons x Angstroem Tr[quadrupol] -14315.325252 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000077 eV added-field ion interaction 1.796764 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55616E+00 rms(broyden)= 0.55614E+00 rms(prec ) = 0.57547E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1854 7.0722 7.0497 1.7913 1.7913 1.6453 0.8867 0.8867 0.7359 0.7359 0.6724 0.6724 0.5879 0.1090 0.3591 0.3591 0.3018 0.3018 0.2627 0.2584 0.1942 0.2100 0.2087 0.1726 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.44902556 Ewald energy TEWEN = 355069.47845723 -Hartree energ DENC = -405149.22068635 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.14824097 PAW double counting = 61765.65865511 -60142.58778107 entropy T*S EENTRO = -0.00881301 eigenvalues EBANDS = -2374.62313368 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.75540192 eV energy without entropy = -412.74658891 energy(sigma->0) = -412.75246425 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14736 total energy-change (2. order) : 0.3265583E+00 (-0.4472448E-02) number of electron 674.0000010 magnetization 27.6702716 augmentation part 200.1038795 magnetization 17.6937419 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.047559 electrons x Angstroem Tr[quadrupol] -14315.232705 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000066 eV added-field ion interaction 1.669663 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66766E+00 rms(broyden)= 0.66766E+00 rms(prec ) = 0.68091E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0908 8.0270 4.1393 2.0329 1.6025 1.6025 0.8682 0.8537 0.8537 0.7231 0.7231 0.6716 0.6716 0.6253 0.1090 0.3598 0.3598 0.3052 0.3052 0.2716 0.2564 0.2401 0.2107 0.1943 0.1716 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.32193486 Ewald energy TEWEN = 355069.47845723 -Hartree energ DENC = -405146.22582540 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.70138932 PAW double counting = 61800.66994260 -60177.83814967 entropy T*S EENTRO = -0.00286210 eigenvalues EBANDS = -2377.48436378 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.42884363 eV energy without entropy = -412.42598153 energy(sigma->0) = -412.42788960 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16025 total energy-change (2. order) :-0.1111143E+01 (-0.1160267E-01) number of electron 674.0000010 magnetization 18.7169508 augmentation part 200.0822334 magnetization 10.2761360 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.068019 electrons x Angstroem Tr[quadrupol] -14315.216794 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000135 eV added-field ion interaction 2.387950 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49333E+00 rms(broyden)= 0.49332E+00 rms(prec ) = 0.50600E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1670 10.2788 2.5860 2.5860 2.0700 1.6190 1.6190 0.8976 0.8976 0.7790 0.7790 0.6462 0.6462 0.6096 0.4504 0.1090 0.3530 0.3530 0.3106 0.2895 0.2573 0.2529 0.1943 0.2107 0.2097 0.1715 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.04015278 Ewald energy TEWEN = 355069.47845723 -Hartree energ DENC = -405142.16953422 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.20695812 PAW double counting = 61732.94383539 -60109.66816846 entropy T*S EENTRO = -0.01146498 eigenvalues EBANDS = -2382.31085582 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.53998666 eV energy without entropy = -413.52852168 energy(sigma->0) = -413.53616500 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17554 total energy-change (2. order) :-0.2890215E+00 (-0.2910747E-01) number of electron 674.0000010 magnetization 9.3145348 augmentation part 200.0331137 magnetization 5.1981080 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.111257 electrons x Angstroem Tr[quadrupol] -14314.777414 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000362 eV added-field ion interaction 3.905921 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56687E+00 rms(broyden)= 0.56684E+00 rms(prec ) = 0.57189E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3143 13.9296 2.9488 2.9488 2.0097 1.7015 1.7015 1.0231 1.0231 0.7676 0.7676 0.6017 0.6017 0.5770 0.5770 0.1090 0.3759 0.3321 0.3321 0.2850 0.2850 0.2538 0.2538 0.2106 0.1943 0.1715 0.1895 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.55789672 Ewald energy TEWEN = 355069.47845723 -Hartree energ DENC = -405119.23602753 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.47515232 PAW double counting = 61665.44267649 -60042.01593241 entropy T*S EENTRO = -0.02545685 eigenvalues EBANDS = -2406.45640742 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.82900813 eV energy without entropy = -413.80355128 energy(sigma->0) = -413.82052252 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17362 total energy-change (2. order) :-0.6957424E+00 (-0.2994458E-01) number of electron 674.0000010 magnetization 5.0317917 augmentation part 200.0614374 magnetization 3.6340000 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.162207 electrons x Angstroem Tr[quadrupol] -14313.884527 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000770 eV added-field ion interaction 4.726718 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36024E+00 rms(broyden)= 0.36021E+00 rms(prec ) = 0.36610E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3222 15.2287 2.9659 2.9659 2.0149 1.6830 1.6830 1.0394 1.0394 0.7623 0.7623 0.6021 0.6021 0.5736 0.5736 0.3828 0.1090 0.3309 0.3309 0.2744 0.2744 0.2487 0.2355 0.2355 0.1715 0.1943 0.2112 0.2054 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.37828614 Ewald energy TEWEN = 355069.47845723 -Hartree energ DENC = -405082.23711778 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.40157234 PAW double counting = 61653.73834023 -60031.13798913 entropy T*S EENTRO = 0.01832344 eigenvalues EBANDS = -2443.11525626 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.52475048 eV energy without entropy = -414.54307392 energy(sigma->0) = -414.53085830 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15156 total energy-change (2. order) :-0.8460173E+00 (-0.5920029E-02) number of electron 674.0000010 magnetization 5.2570776 augmentation part 200.0985652 magnetization 4.4366461 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.178054 electrons x Angstroem Tr[quadrupol] -14313.436299 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000927 eV added-field ion interaction 4.657247 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24159E+00 rms(broyden)= 0.24158E+00 rms(prec ) = 0.24997E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2866 15.0386 2.9802 2.9802 1.9995 1.6728 1.6728 1.0282 1.0282 0.7503 0.7503 0.6244 0.6244 0.5708 0.5708 0.3677 0.3677 0.1090 0.3750 0.3326 0.3326 0.2873 0.2873 0.2551 0.2520 0.2106 0.1715 0.1943 0.1901 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.30865758 Ewald energy TEWEN = 355069.47845723 -Hartree energ DENC = -405064.48559716 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.42893774 PAW double counting = 61645.23261513 -60022.89338390 entropy T*S EENTRO = 0.00602301 eigenvalues EBANDS = -2460.39711072 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.37076777 eV energy without entropy = -415.37679078 energy(sigma->0) = -415.37277544 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10967 total energy-change (2. order) :-0.8278975E-01 (-0.4144675E-03) number of electron 674.0000010 magnetization 6.2168439 augmentation part 200.1047318 magnetization 5.3873068 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.174158 electrons x Angstroem Tr[quadrupol] -14313.329488 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000887 eV added-field ion interaction 4.555352 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22313E+00 rms(broyden)= 0.22313E+00 rms(prec ) = 0.23157E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3157 15.5346 3.1506 3.1506 1.8199 1.8199 1.7283 1.1094 1.1094 0.8205 0.8205 0.7725 0.7725 0.5653 0.5653 0.5837 0.5837 0.1090 0.3724 0.3367 0.3367 0.2946 0.2946 0.2559 0.2514 0.2311 0.2107 0.1715 0.1943 0.1900 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.20680239 Ewald energy TEWEN = 355069.47845723 -Hartree energ DENC = -405060.82659955 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.34263159 PAW double counting = 61655.36689576 -60033.05750824 entropy T*S EENTRO = 0.00637144 eigenvalues EBANDS = -2463.92124144 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.45355752 eV energy without entropy = -415.45992896 energy(sigma->0) = -415.45568133 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13957 total energy-change (2. order) :-0.1911242E+00 (-0.2213017E-02) number of electron 674.0000010 magnetization 4.3036226 augmentation part 200.1204543 magnetization 3.3759646 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.173301 electrons x Angstroem Tr[quadrupol] -14312.898568 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000879 eV added-field ion interaction 4.015856 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23570E+00 rms(broyden)= 0.23569E+00 rms(prec ) = 0.25095E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4013 18.4376 3.0523 3.0523 2.1896 2.1896 1.4250 1.3634 1.3634 0.7912 0.7912 0.8009 0.8009 0.6248 0.5248 0.5248 0.4740 0.4740 0.1090 0.3520 0.3520 0.3119 0.2950 0.2878 0.2561 0.2514 0.2107 0.1943 0.1902 0.1715 0.1779 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.66731462 Ewald energy TEWEN = 355069.47845723 -Hartree energ DENC = -405046.86368025 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.09049183 PAW double counting = 61701.00566327 -60079.01615853 entropy T*S EENTRO = 0.00902331 eigenvalues EBANDS = -2476.96642654 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.64468175 eV energy without entropy = -415.65370506 energy(sigma->0) = -415.64768952 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14818 total energy-change (2. order) :-0.2580229E+00 (-0.3570814E-02) number of electron 674.0000010 magnetization 0.8873080 augmentation part 200.1797534 magnetization 0.3439035 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.195495 electrons x Angstroem Tr[quadrupol] -14311.885862 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001118 eV added-field ion interaction 3.363589 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15005E+00 rms(broyden)= 0.15005E+00 rms(prec ) = 0.16949E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4889 21.9337 2.8109 2.8109 2.3843 2.3843 1.3856 1.3856 1.4355 0.8680 0.8680 0.7421 0.7421 0.6053 0.6053 0.5944 0.5587 0.5587 0.1090 0.3708 0.3425 0.3425 0.3008 0.2982 0.2734 0.2546 0.2524 0.2107 0.1943 0.1906 0.1715 0.1710 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.01480901 Ewald energy TEWEN = 355069.47845723 -Hartree energ DENC = -405009.93381597 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.53969840 PAW double counting = 61758.44708507 -60137.27072231 entropy T*S EENTRO = 0.00264340 eigenvalues EBANDS = -2512.13149284 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.90270469 eV energy without entropy = -415.90534809 energy(sigma->0) = -415.90358582 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14677 total energy-change (2. order) :-0.9186560E-01 (-0.3623393E-02) number of electron 674.0000010 magnetization -0.1218005 augmentation part 200.2252210 magnetization 0.0666856 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.218145 electrons x Angstroem Tr[quadrupol] -14311.164486 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001392 eV added-field ion interaction 1.800692 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15214E+00 rms(broyden)= 0.15214E+00 rms(prec ) = 0.16607E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4862 22.7722 2.7649 2.7649 2.4339 2.4339 1.5486 1.3658 1.3658 0.9127 0.9127 0.7565 0.7565 0.6808 0.6808 0.5625 0.5206 0.5206 0.1090 0.3881 0.3485 0.3485 0.3307 0.2943 0.2943 0.2547 0.2547 0.2443 0.2107 0.1943 0.1908 0.1716 0.1706 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.45163761 Ewald energy TEWEN = 355069.47845723 -Hartree energ DENC = -404984.49795821 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.24762062 PAW double counting = 61751.82959602 -60130.93365861 entropy T*S EENTRO = 0.00080462 eigenvalues EBANDS = -2535.52170288 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.99457029 eV energy without entropy = -415.99537491 energy(sigma->0) = -415.99483850 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12044 total energy-change (2. order) :-0.1444629E+00 (-0.7969012E-03) number of electron 674.0000010 magnetization 0.7395294 augmentation part 200.2287583 magnetization 1.1262351 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 0.221563 electrons x Angstroem Tr[quadrupol] -14310.713939 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001436 eV added-field ion interaction -0.154284 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13651E+00 rms(broyden)= 0.13651E+00 rms(prec ) = 0.14147E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4650 22.6168 2.7873 2.7873 2.4996 2.4996 1.6490 1.3823 1.3823 0.8933 0.8933 0.7748 0.7748 0.7360 0.7360 0.5518 0.5518 0.4839 0.4839 0.4402 0.1090 0.3541 0.3541 0.3044 0.3044 0.2926 0.2595 0.2540 0.2507 0.2107 0.1943 0.1908 0.1715 0.1704 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.49661759 Ewald energy TEWEN = 355069.47845723 -Hartree energ DENC = -404972.98576652 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.04612208 PAW double counting = 61747.23393621 -60126.27738536 entropy T*S EENTRO = 0.00275415 eigenvalues EBANDS = -2545.08440184 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.13903314 eV energy without entropy = -416.14178729 energy(sigma->0) = -416.13995119 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12720 total energy-change (2. order) :-0.3211208E+00 (-0.1499356E-02) number of electron 674.0000010 magnetization 1.0584389 augmentation part 200.2087011 magnetization 1.2547381 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.239402 electrons x Angstroem Tr[quadrupol] -14310.938712 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001677 eV added-field ion interaction 9.119032 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77434E-01 rms(broyden)= 0.77431E-01 rms(prec ) = 0.82396E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4630 22.8541 2.8078 2.8078 2.6800 2.6800 1.5369 1.4104 1.4104 0.9249 0.8417 0.8417 0.7830 0.7830 0.7792 0.7792 0.5133 0.5133 0.5252 0.5252 0.1090 0.3580 0.3580 0.3385 0.3088 0.2946 0.2882 0.2543 0.2543 0.2449 0.2107 0.1943 0.1908 0.1715 0.1703 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.76969252 Ewald energy TEWEN = 355069.47845723 -Hartree energ DENC = -404965.58237595 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.73103066 PAW double counting = 61758.99333676 -60137.85962820 entropy T*S EENTRO = 0.00031936 eigenvalues EBANDS = -2561.94161969 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.46015398 eV energy without entropy = -416.46047334 energy(sigma->0) = -416.46026043 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12970 total energy-change (2. order) :-0.1413299E+00 (-0.1734415E-02) number of electron 674.0000010 magnetization 0.7581251 augmentation part 200.2050709 magnetization 0.8674534 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.248657 electrons x Angstroem Tr[quadrupol] -14310.728729 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001809 eV added-field ion interaction 13.181083 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90969E-01 rms(broyden)= 0.90968E-01 rms(prec ) = 0.10195E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4398 23.0508 2.8099 2.8099 2.6732 2.6732 1.3927 1.3927 1.3188 1.3188 0.8456 0.8456 0.7601 0.7601 0.7775 0.7775 0.5638 0.5638 0.5140 0.5140 0.1090 0.3700 0.3700 0.3310 0.3310 0.2954 0.2954 0.2583 0.2542 0.2504 0.2107 0.2280 0.1943 0.1908 0.1715 0.1704 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.83161216 Ewald energy TEWEN = 355069.47845723 -Hartree energ DENC = -404952.95390671 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.55744759 PAW double counting = 61766.02107197 -60144.78143958 entropy T*S EENTRO = -0.00152679 eigenvalues EBANDS = -2578.70383304 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.60148386 eV energy without entropy = -416.59995707 energy(sigma->0) = -416.60097493 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11347 total energy-change (2. order) :-0.1037225E-01 (-0.4803689E-03) number of electron 674.0000010 magnetization 0.4821708 augmentation part 200.2080329 magnetization 0.6318008 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.249347 electrons x Angstroem Tr[quadrupol] -14310.583351 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001819 eV added-field ion interaction 14.705582 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76154E-01 rms(broyden)= 0.76153E-01 rms(prec ) = 0.84216E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4245 23.1418 2.8117 2.8117 2.7292 2.0260 2.0260 1.7319 1.2195 1.2195 0.8803 0.8803 0.7579 0.7579 0.8080 0.8080 0.6347 0.5127 0.5127 0.5424 0.5424 0.1090 0.3768 0.3453 0.3453 0.3000 0.3000 0.2829 0.2566 0.2523 0.2465 0.2107 0.1943 0.1908 0.1715 0.1703 0.1742 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.35610119 Ewald energy TEWEN = 355069.47845723 -Hartree energ DENC = -404946.24729062 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.52397037 PAW double counting = 61759.45399800 -60138.14466290 entropy T*S EENTRO = -0.00084696 eigenvalues EBANDS = -2586.98221573 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.61185612 eV energy without entropy = -416.61100916 energy(sigma->0) = -416.61157380 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11561 total energy-change (2. order) :-0.8179841E-01 (-0.5904925E-03) number of electron 674.0000010 magnetization 0.3090180 augmentation part 200.2088804 magnetization 0.4830292 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.240607 electrons x Angstroem Tr[quadrupol] -14310.418965 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001694 eV added-field ion interaction 14.908008 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55681E-01 rms(broyden)= 0.55681E-01 rms(prec ) = 0.58835E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4361 23.1357 2.8111 2.8111 3.0717 2.6026 2.6026 1.3118 1.3118 1.3127 0.9113 0.9113 0.7787 0.7787 0.8361 0.8361 0.6796 0.5716 0.5716 0.5146 0.5146 0.1090 0.3960 0.3516 0.3516 0.3225 0.2967 0.2967 0.2782 0.2561 0.2519 0.2460 0.2107 0.1943 0.1908 0.1715 0.1704 0.1662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.55865167 Ewald energy TEWEN = 355069.47845723 -Hartree energ DENC = -404940.97799723 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.44570234 PAW double counting = 61744.87972060 -60123.41771612 entropy T*S EENTRO = -0.00102545 eigenvalues EBANDS = -2592.61008089 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.69365453 eV energy without entropy = -416.69262907 energy(sigma->0) = -416.69331271 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12872 total energy-change (2. order) :-0.1202895E+00 (-0.1582706E-02) number of electron 674.0000010 magnetization 0.2666185 augmentation part 200.1950506 magnetization 0.4054395 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.217769 electrons x Angstroem Tr[quadrupol] -14310.081602 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001387 eV added-field ion interaction 12.843249 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46984E-01 rms(broyden)= 0.46983E-01 rms(prec ) = 0.48959E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4436 23.1748 3.5661 2.8156 2.8156 2.7956 2.7956 1.4183 1.4183 1.3039 0.9690 0.9690 0.7770 0.7770 0.8228 0.8228 0.6257 0.6257 0.6164 0.5125 0.5125 0.5159 0.1090 0.3783 0.3469 0.3469 0.3034 0.3034 0.2913 0.2734 0.2107 0.2556 0.2522 0.2442 0.1943 0.1908 0.1715 0.1704 0.1653 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.49419947 Ewald energy TEWEN = 355069.47845723 -Hartree energ DENC = -404934.46783624 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.36988977 PAW double counting = 61722.62774698 -60100.82872524 entropy T*S EENTRO = -0.00047547 eigenvalues EBANDS = -2597.43783387 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.81394406 eV energy without entropy = -416.81346859 energy(sigma->0) = -416.81378557 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12217 total energy-change (2. order) :-0.6284514E-01 (-0.9956192E-03) number of electron 674.0000010 magnetization 0.5167885 augmentation part 200.1910420 magnetization 0.6120636 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.205800 electrons x Angstroem Tr[quadrupol] -14309.775373 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001239 eV added-field ion interaction 11.523299 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56970E-01 rms(broyden)= 0.56969E-01 rms(prec ) = 0.63327E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4518 22.9300 5.1159 2.8124 2.8124 2.5183 2.5183 1.4955 1.4955 1.4733 1.0498 1.0498 0.8543 0.8543 0.7672 0.7672 0.6771 0.6771 0.5665 0.5665 0.5094 0.5094 0.4247 0.1090 0.3558 0.3558 0.3281 0.3205 0.2932 0.2932 0.2667 0.2564 0.2517 0.2439 0.2107 0.1943 0.1908 0.1715 0.1704 0.1652 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.17439758 Ewald energy TEWEN = 355069.47845723 -Hartree energ DENC = -404927.07606713 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.31814840 PAW double counting = 61718.52537688 -60096.61399771 entropy T*S EENTRO = -0.00045300 eigenvalues EBANDS = -2603.63328477 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.87678920 eV energy without entropy = -416.87633620 energy(sigma->0) = -416.87663820 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12186 total energy-change (2. order) :-0.3268536E-01 (-0.9290507E-03) number of electron 674.0000010 magnetization 0.5532693 augmentation part 200.1985775 magnetization 0.5515580 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.192959 electrons x Angstroem Tr[quadrupol] -14309.372102 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001089 eV added-field ion interaction 9.652861 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48853E-01 rms(broyden)= 0.48853E-01 rms(prec ) = 0.55770E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4765 22.7636 6.7929 2.8058 2.8058 2.3889 2.3889 2.1970 1.3226 1.3226 1.1487 1.1487 0.8799 0.8799 0.7714 0.7714 0.6975 0.6975 0.5863 0.5863 0.5098 0.5098 0.5494 0.1090 0.3869 0.3487 0.3487 0.3331 0.2998 0.2998 0.2899 0.2650 0.2557 0.2522 0.2438 0.2107 0.1943 0.1908 0.1715 0.1704 0.1652 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.30410950 Ewald energy TEWEN = 355069.47845723 -Hartree energ DENC = -404916.17783510 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.24371002 PAW double counting = 61733.31043943 -60111.52890229 entropy T*S EENTRO = -0.00042495 eigenvalues EBANDS = -2612.48966172 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.90947456 eV energy without entropy = -416.90904961 energy(sigma->0) = -416.90933291 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11801 total energy-change (2. order) :-0.8743963E-01 (-0.5445932E-03) number of electron 674.0000010 magnetization 0.3878476 augmentation part 200.2074909 magnetization 0.3378179 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.180963 electrons x Angstroem Tr[quadrupol] -14309.105553 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000958 eV added-field ion interaction 8.512813 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30831E-01 rms(broyden)= 0.30830E-01 rms(prec ) = 0.32140E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4920 22.8824 7.9927 2.8073 2.8073 2.5195 2.5195 2.3266 1.1984 1.1984 1.2088 1.2088 0.8981 0.8981 0.7712 0.7712 0.7200 0.7200 0.6014 0.6014 0.5156 0.5156 0.5666 0.4422 0.1090 0.3689 0.3463 0.3463 0.3063 0.3063 0.2916 0.2916 0.2107 0.2586 0.2572 0.2521 0.2439 0.1943 0.1908 0.1715 0.1704 0.1652 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.16419311 Ewald energy TEWEN = 355069.47845723 -Hartree energ DENC = -404908.31162330 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.11012548 PAW double counting = 61745.69571155 -60124.09651955 entropy T*S EENTRO = -0.00072086 eigenvalues EBANDS = -2618.98717117 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.99691419 eV energy without entropy = -416.99619333 energy(sigma->0) = -416.99667391 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11062 total energy-change (2. order) :-0.8654931E-01 (-0.1821032E-03) number of electron 674.0000010 magnetization 0.1904081 augmentation part 200.2105854 magnetization 0.1442860 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.171191 electrons x Angstroem Tr[quadrupol] -14308.957582 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000857 eV added-field ion interaction 7.542376 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19390E-01 rms(broyden)= 0.19389E-01 rms(prec ) = 0.19860E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5026 23.1776 8.8244 2.8124 2.8124 2.5522 2.5522 2.3835 1.2172 1.2172 1.1066 1.1066 1.0892 0.8561 0.8561 0.7695 0.7695 0.6839 0.6839 0.6605 0.5611 0.5611 0.5143 0.5143 0.1090 0.3949 0.3533 0.3533 0.3333 0.3114 0.2947 0.2947 0.2107 0.2704 0.2591 0.2531 0.2531 0.2432 0.1943 0.1908 0.1715 0.1704 0.1652 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.19385603 Ewald energy TEWEN = 355069.47845723 -Hartree energ DENC = -404904.53603988 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.00579341 PAW double counting = 61749.10646295 -60127.58206379 entropy T*S EENTRO = -0.00065174 eigenvalues EBANDS = -2621.69991101 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.08346350 eV energy without entropy = -417.08281176 energy(sigma->0) = -417.08324625 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10466 total energy-change (2. order) :-0.5166551E-01 (-0.4773244E-04) number of electron 674.0000010 magnetization -0.0501939 augmentation part 200.2110616 magnetization -0.0707226 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.164688 electrons x Angstroem Tr[quadrupol] -14308.905379 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000793 eV added-field ion interaction 6.764485 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10174E-01 rms(broyden)= 0.10174E-01 rms(prec ) = 0.10637E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5205 23.4182 9.8409 2.8167 2.8167 2.5191 2.5191 2.4116 1.4002 1.4002 1.2149 1.1048 1.1048 0.7700 0.7700 0.8026 0.8026 0.7576 0.7576 0.6422 0.6015 0.6015 0.5137 0.5137 0.5000 0.1090 0.3830 0.3493 0.3493 0.3300 0.3011 0.3011 0.2906 0.2107 0.2684 0.2559 0.2516 0.2432 0.2465 0.1943 0.1908 0.1715 0.1704 0.1652 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.41602919 Ewald energy TEWEN = 355069.47845723 -Hartree energ DENC = -404903.98499610 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.95823901 PAW double counting = 61747.54382364 -60126.01913897 entropy T*S EENTRO = -0.00073773 eigenvalues EBANDS = -2621.47743860 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.13512902 eV energy without entropy = -417.13439129 energy(sigma->0) = -417.13488311 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10506 total energy-change (2. order) :-0.4380694E-01 (-0.3218918E-04) number of electron 674.0000010 magnetization -0.0390513 augmentation part 200.2103552 magnetization -0.0162139 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.157369 electrons x Angstroem Tr[quadrupol] -14308.873939 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000725 eV added-field ion interaction 5.994342 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99479E-02 rms(broyden)= 0.99475E-02 rms(prec ) = 0.10406E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5329 23.3522 10.8761 2.8166 2.8166 2.5724 2.5724 2.4481 1.5399 1.5399 1.1342 1.1342 1.1783 0.8845 0.8845 0.7687 0.7687 0.7343 0.7343 0.6565 0.6565 0.6085 0.6085 0.5134 0.5134 0.1090 0.3986 0.3625 0.3488 0.3488 0.3200 0.2982 0.2982 0.2898 0.2107 0.2656 0.2562 0.2517 0.2441 0.2421 0.1943 0.1908 0.1715 0.1704 0.1652 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.64595519 Ewald energy TEWEN = 355069.47845723 -Hartree energ DENC = -404904.16562334 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.92247388 PAW double counting = 61746.01191867 -60124.48240302 entropy T*S EENTRO = -0.00066229 eigenvalues EBANDS = -2620.53968560 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.17893596 eV energy without entropy = -417.17827367 energy(sigma->0) = -417.17871519 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10348 total energy-change (2. order) :-0.2567615E-01 (-0.1373636E-04) number of electron 674.0000010 magnetization 0.0082974 augmentation part 200.2098547 magnetization 0.0255986 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.148957 electrons x Angstroem Tr[quadrupol] -14308.850832 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000649 eV added-field ion interaction 5.229469 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91983E-02 rms(broyden)= 0.91980E-02 rms(prec ) = 0.11180E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5691 23.1489 11.2931 2.8105 2.8105 2.5083 2.5083 1.6627 1.6627 1.3888 0.9205 0.9205 0.8167 0.8167 0.7018 0.7018 0.4904 0.4904 0.6087 0.5965 0.5965 0.4953 0.3956 0.1282 0.3476 0.3476 0.3389 0.1654 0.1717 0.1704 0.1907 0.1943 0.2107 0.3038 0.3061 0.2854 0.2663 0.2538 0.2538 0.2397 0.2436 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.88115801 Ewald energy TEWEN = 355069.47845723 -Hartree energ DENC = -404904.67438681 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.90311909 PAW double counting = 61747.92002018 -60126.41141900 entropy T*S EENTRO = -0.00079632 eigenvalues EBANDS = -2619.25139779 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.20461210 eV energy without entropy = -417.20381578 energy(sigma->0) = -417.20434666 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9909 total energy-change (2. order) :-0.4255594E-02 (-0.7382352E-05) number of electron 674.0000010 magnetization -0.0296988 augmentation part 200.2075558 magnetization -0.0246696 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.145534 electrons x Angstroem Tr[quadrupol] -14308.874115 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000620 eV added-field ion interaction 5.109289 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35354E-02 rms(broyden)= 0.35349E-02 rms(prec ) = 0.42789E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5630 23.2626 11.5761 2.8068 2.8068 2.5868 2.5868 1.7391 1.6012 1.6012 0.9577 0.9577 0.8136 0.8136 0.6975 0.6975 0.6999 0.5854 0.5854 0.5806 0.4856 0.4856 0.4011 0.1322 0.3722 0.3480 0.3480 0.3151 0.3151 0.1655 0.1717 0.1703 0.1908 0.1943 0.2107 0.2940 0.2720 0.2652 0.2538 0.2538 0.2384 0.2433 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.76100663 Ewald energy TEWEN = 355069.47845723 -Hartree energ DENC = -404905.84962080 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.91025843 PAW double counting = 61746.79635652 -60125.26307364 entropy T*S EENTRO = -0.00078265 eigenvalues EBANDS = -2617.99210273 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.20886770 eV energy without entropy = -417.20808505 energy(sigma->0) = -417.20860682 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7856 total energy-change (2. order) :-0.4465100E-02 (-0.3848503E-05) number of electron 674.0000010 magnetization -0.0403188 augmentation part 200.2082479 magnetization -0.0287547 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.142287 electrons x Angstroem Tr[quadrupol] -14308.862557 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000592 eV added-field ion interaction 4.570792 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32305E-02 rms(broyden)= 0.32302E-02 rms(prec ) = 0.35127E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5511 23.2485 11.7457 2.7983 2.7983 2.5664 2.5664 2.0659 1.5830 1.5830 0.9963 0.9963 0.8007 0.8007 0.6967 0.6967 0.7185 0.6541 0.6541 0.4880 0.4880 0.5907 0.5010 0.1305 0.3984 0.3610 0.3479 0.3479 0.1655 0.1717 0.1704 0.1909 0.1943 0.2108 0.3140 0.3040 0.2934 0.2370 0.2681 0.2430 0.2532 0.2532 0.2549 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.22253726 Ewald energy TEWEN = 355069.47845723 -Hartree energ DENC = -404906.25324910 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.90835905 PAW double counting = 61745.95551667 -60124.42526572 entropy T*S EENTRO = -0.00076032 eigenvalues EBANDS = -2617.04956118 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.21333280 eV energy without entropy = -417.21257248 energy(sigma->0) = -417.21307936 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7203 total energy-change (2. order) :-0.1562289E-02 (-0.1872114E-05) number of electron 674.0000010 magnetization -0.0122440 augmentation part 200.2082799 magnetization 0.0007958 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.138731 electrons x Angstroem Tr[quadrupol] -14308.852996 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000563 eV added-field ion interaction 4.042623 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29767E-02 rms(broyden)= 0.29764E-02 rms(prec ) = 0.32695E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5410 23.1820 11.8852 2.7897 2.7897 2.6496 2.4384 2.4384 1.6022 1.6022 1.0028 1.0028 0.8888 0.8060 0.8060 0.7965 0.7083 0.7083 0.4864 0.4864 0.5733 0.5733 0.5798 0.1323 0.3995 0.3861 0.3506 0.3429 0.3429 0.1655 0.1717 0.1703 0.1908 0.1943 0.2107 0.3123 0.3025 0.2903 0.2676 0.2356 0.2429 0.2539 0.2535 0.2500 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.69439736 Ewald energy TEWEN = 355069.47845723 -Hartree energ DENC = -404906.80493516 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.90967199 PAW double counting = 61745.12414280 -60123.59329802 entropy T*S EENTRO = -0.00076072 eigenvalues EBANDS = -2615.97320389 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.21489509 eV energy without entropy = -417.21413437 energy(sigma->0) = -417.21464151 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6712 total energy-change (2. order) :-0.7969118E-03 (-0.1337737E-05) number of electron 674.0000010 magnetization -0.0014762 augmentation part 200.2078683 magnetization 0.0043460 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.135326 electrons x Angstroem Tr[quadrupol] -14308.845435 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000536 eV added-field ion interaction 3.539636 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26717E-02 rms(broyden)= 0.26715E-02 rms(prec ) = 0.35788E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5360 23.2106 11.9594 2.7884 2.7884 2.9229 2.5085 2.5085 1.6841 1.6841 1.0227 1.0227 0.9126 0.9126 0.8029 0.8029 0.6940 0.6940 0.6064 0.6064 0.4936 0.4936 0.5707 0.4737 0.1309 0.3989 0.3788 0.3525 0.3525 0.1655 0.1717 0.1703 0.1908 0.1943 0.2107 0.3106 0.3106 0.3004 0.2834 0.2673 0.2355 0.2425 0.2544 0.2530 0.2478 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.19143755 Ewald energy TEWEN = 355069.47845723 -Hartree energ DENC = -404907.45893680 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.91232413 PAW double counting = 61744.60176165 -60123.06903974 entropy T*S EENTRO = -0.00078456 eigenvalues EBANDS = -2614.82154478 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.21569200 eV energy without entropy = -417.21490744 energy(sigma->0) = -417.21543048 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6670 total energy-change (2. order) :-0.8586656E-03 (-0.1104374E-05) number of electron 674.0000010 magnetization 0.0044055 augmentation part 200.2074425 magnetization 0.0062454 DIPCOR: dipole corrections for dipol direction 3 min pos 242, dipolmoment 0.000000 0.000000 0.130189 electrons x Angstroem Tr[quadrupol] -14308.662497 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000496 eV added-field ion interaction -0.479091 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38209E-02 rms(broyden)= 0.38208E-02 rms(prec ) = 0.53803E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5412 21.2535 11.9878 2.8373 2.8373 2.6403 2.5334 2.2531 1.2317 1.2317 1.0072 1.0072 0.7737 0.7737 0.6947 0.6947 0.5515 0.5515 0.5264 0.5264 0.4501 0.4501 0.4131 0.1421 0.3570 0.3369 0.3127 0.3127 0.1653 0.1704 0.1719 0.1926 0.1937 0.2919 0.2791 0.2666 0.2576 0.2327 0.2432 0.2496 0.2471 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.17275075 Ewald energy TEWEN = 355069.47845723 -Hartree energ DENC = -404908.05333355 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.91444995 PAW double counting = 61744.16818919 -60122.63598281 entropy T*S EENTRO = -0.00079138 eigenvalues EBANDS = -2610.21092337 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.21655066 eV energy without entropy = -417.21575929 energy(sigma->0) = -417.21628687 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6216 total energy-change (2. order) :-0.3963600E-04 (-0.3294767E-06) number of electron 674.0000010 magnetization -0.0009124 augmentation part 200.2070976 magnetization -0.0000591 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 0.129046 electrons x Angstroem Tr[quadrupol] -14308.565665 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000487 eV added-field ion interaction -2.400013 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33178E-02 rms(broyden)= 0.33177E-02 rms(prec ) = 0.45786E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5213 21.1542 11.9877 2.8663 2.8663 2.7923 2.6103 2.2334 1.2533 1.2533 1.0079 1.0079 0.7784 0.7784 0.7134 0.7134 0.5690 0.5690 0.6225 0.5181 0.4630 0.4630 0.4085 0.1509 0.3635 0.1654 0.1703 0.1721 0.1921 0.1944 0.3260 0.3260 0.3222 0.2943 0.2943 0.2311 0.2760 0.2670 0.2574 0.2429 0.2500 0.2467 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.25183736 Ewald energy TEWEN = 355069.47845723 -Hartree energ DENC = -404908.13245598 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.91476674 PAW double counting = 61743.83915081 -60122.30195543 entropy T*S EENTRO = -0.00079189 eigenvalues EBANDS = -2608.21623245 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.21659030 eV energy without entropy = -417.21579841 energy(sigma->0) = -417.21632634 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6054 total energy-change (2. order) :-0.2564159E-03 (-0.3123899E-06) number of electron 674.0000010 magnetization -0.0067119 augmentation part 200.2071755 magnetization -0.0050528 DIPCOR: dipole corrections for dipol direction 3 min pos 235, dipolmoment 0.000000 0.000000 0.129423 electrons x Angstroem Tr[quadrupol] -14308.527477 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000490 eV added-field ion interaction -3.179337 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14626E-02 rms(broyden)= 0.14621E-02 rms(prec ) = 0.17904E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5171 21.1860 11.9883 3.5105 2.8914 2.8914 2.5913 2.2064 1.2881 1.2881 1.0091 1.0091 0.8013 0.8013 0.8647 0.7252 0.6518 0.5234 0.5234 0.5172 0.4840 0.4840 0.0997 0.4413 0.4145 0.3420 0.3420 0.1651 0.1703 0.1719 0.1912 0.1938 0.3110 0.3110 0.2976 0.2261 0.2844 0.2696 0.2419 0.2431 0.2512 0.2565 0.2565 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.47251067 Ewald energy TEWEN = 355069.47845723 -Hartree energ DENC = -404908.28231301 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.91519926 PAW double counting = 61743.69447508 -60122.15807068 entropy T*S EENTRO = -0.00078698 eigenvalues EBANDS = -2607.28695160 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.21684672 eV energy without entropy = -417.21605974 energy(sigma->0) = -417.21658439 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6783 total energy-change (2. order) :-0.5161167E-03 (-0.1364656E-05) number of electron 674.0000010 magnetization -0.0118425 augmentation part 200.2073060 magnetization -0.0092562 DIPCOR: dipole corrections for dipol direction 3 min pos 241, dipolmoment 0.000000 0.000000 0.132215 electrons x Angstroem Tr[quadrupol] -14308.650857 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000511 eV added-field ion interaction -0.881028 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43711E-02 rms(broyden)= 0.43707E-02 rms(prec ) = 0.64916E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5021 21.1950 11.9945 3.5656 2.8834 2.8834 2.5846 2.2664 1.3084 1.3084 1.0109 1.0109 0.7749 0.7749 0.8347 0.8018 0.8018 0.7219 0.6452 0.4803 0.4803 0.5129 0.5129 0.0419 0.4013 0.3685 0.3345 0.3345 0.1651 0.1703 0.1720 0.1827 0.1940 0.1913 0.3060 0.3060 0.2958 0.2721 0.2663 0.2369 0.2550 0.2525 0.2463 0.2429 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.77079858 Ewald energy TEWEN = 355069.47845723 -Hartree energ DENC = -404908.65562868 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.91665324 PAW double counting = 61743.49545165 -60121.96113487 entropy T*S EENTRO = -0.00074987 eigenvalues EBANDS = -2609.21184341 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.21736283 eV energy without entropy = -417.21661297 energy(sigma->0) = -417.21711288 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5977 total energy-change (2. order) :-0.7014145E-04 (-0.2371616E-06) number of electron 674.0000010 magnetization -0.0164286 augmentation part 200.2071350 magnetization -0.0128745 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 0.131256 electrons x Angstroem Tr[quadrupol] -14308.691916 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000504 eV added-field ion interaction -0.091399 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16099E-02 rms(broyden)= 0.16095E-02 rms(prec ) = 0.22864E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5089 21.5580 11.9717 4.1417 2.8218 2.8218 2.5825 2.2673 1.4212 1.4212 1.0083 1.0083 0.7760 0.7760 0.9089 0.9089 0.8233 0.7302 0.6553 0.0363 0.4747 0.4747 0.5885 0.5116 0.5116 0.4005 0.3691 0.3341 0.3341 0.1650 0.1720 0.1703 0.1810 0.1913 0.1938 0.3066 0.3066 0.2948 0.2719 0.2664 0.2369 0.2554 0.2523 0.2461 0.2429 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.56043424 Ewald energy TEWEN = 355069.47845723 -Hartree energ DENC = -404908.74890178 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.91703214 PAW double counting = 61743.50457297 -60121.97135303 entropy T*S EENTRO = -0.00076782 eigenvalues EBANDS = -2609.90754025 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.21743297 eV energy without entropy = -417.21666516 energy(sigma->0) = -417.21717703 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5680 total energy-change (2. order) :-0.2178868E-03 (-0.2845135E-06) number of electron 674.0000010 magnetization -0.0141884 augmentation part 200.2072095 magnetization -0.0096079 DIPCOR: dipole corrections for dipol direction 3 min pos 242, dipolmoment 0.000000 0.000000 0.130316 electrons x Angstroem Tr[quadrupol] -14308.673320 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000497 eV added-field ion interaction -0.479559 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10360E-02 rms(broyden)= 0.10355E-02 rms(prec ) = 0.10560E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2014 12.2936 6.2431 4.4856 2.3245 2.3245 2.3663 2.1730 1.3919 1.1870 0.8689 0.8689 0.7902 0.7902 0.8739 0.8739 0.0186 0.6857 0.6635 0.5031 0.5031 0.5608 0.5478 0.4072 0.1649 0.1715 0.1703 0.1781 0.1910 0.3599 0.3337 0.3297 0.3061 0.3061 0.2912 0.2724 0.2642 0.2501 0.2364 0.2413 0.2450 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.17228160 Ewald energy TEWEN = 355069.47845723 -Hartree energ DENC = -404908.89996963 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.91748061 PAW double counting = 61743.51277085 -60121.98114446 entropy T*S EENTRO = -0.00077468 eigenvalues EBANDS = -2609.36738568 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.21765086 eV energy without entropy = -417.21687618 energy(sigma->0) = -417.21739263 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4845 total energy-change (2. order) :-0.1336432E-03 (-0.1925202E-06) number of electron 674.0000010 magnetization -0.0121958 augmentation part 200.2072248 magnetization -0.0082872 DIPCOR: dipole corrections for dipol direction 3 min pos 241, dipolmoment 0.000000 0.000000 0.129778 electrons x Angstroem Tr[quadrupol] -14308.653590 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000493 eV added-field ion interaction -0.864789 eV (added to PSCEN) Broyden mixing: rms(total) = 0.95856E-03 rms(broyden)= 0.95806E-03 rms(prec ) = 0.11224E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2083 12.3358 6.5706 4.5784 2.2938 2.2938 2.3642 2.1878 1.8115 1.1467 0.9440 0.9440 0.7698 0.7698 0.8904 0.8904 0.0214 0.6691 0.6691 0.4993 0.4993 0.5761 0.5761 0.5468 0.4031 0.1649 0.1714 0.1703 0.1784 0.1910 0.3385 0.3385 0.3256 0.3049 0.3049 0.2911 0.2723 0.2641 0.2363 0.2497 0.2414 0.2450 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.78705573 Ewald energy TEWEN = 355069.47845723 -Hartree energ DENC = -404909.02520864 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.91779272 PAW double counting = 61743.60082803 -60122.07058108 entropy T*S EENTRO = -0.00077771 eigenvalues EBANDS = -2608.85598411 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.21778450 eV energy without entropy = -417.21700679 energy(sigma->0) = -417.21752527 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5551 total energy-change (2. order) :-0.7550501E-04 (-0.2647450E-06) number of electron 674.0000010 magnetization -0.0093159 augmentation part 200.2071676 magnetization -0.0059372 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.127629 electrons x Angstroem Tr[quadrupol] -14308.923176 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000477 eV added-field ion interaction 4.480706 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22559E-02 rms(broyden)= 0.22556E-02 rms(prec ) = 0.32654E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2041 12.3481 6.7096 4.6745 2.2934 2.2934 2.3620 2.2542 1.9710 1.1626 1.0062 1.0062 0.7595 0.7595 0.8902 0.8902 0.0199 0.7006 0.6691 0.6691 0.5002 0.5002 0.5839 0.5502 0.4058 0.3607 0.1649 0.1772 0.1714 0.1703 0.1910 0.3352 0.3265 0.3107 0.3107 0.2921 0.2356 0.2408 0.2509 0.2449 0.2752 0.2693 0.2649 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.13256732 Ewald energy TEWEN = 355069.47845723 -Hartree energ DENC = -404909.10804142 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.91800802 PAW double counting = 61743.66696028 -60122.13745795 entropy T*S EENTRO = -0.00078540 eigenvalues EBANDS = -2614.11820141 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.21786001 eV energy without entropy = -417.21707461 energy(sigma->0) = -417.21759821 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3252 total energy-change (2. order) :-0.5881033E-04 (-0.5946204E-07) number of electron 674.0000010 magnetization -0.0092732 augmentation part 200.2071172 magnetization -0.0066545 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.126546 electrons x Angstroem Tr[quadrupol] -14309.038523 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000468 eV added-field ion interaction 6.708103 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21390E-02 rms(broyden)= 0.21388E-02 rms(prec ) = 0.31446E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2007 12.3459 6.2534 5.0510 2.4628 2.4628 2.4328 2.3046 1.9832 1.1083 1.1083 1.0771 0.9138 0.9138 0.7357 0.7357 0.0279 0.7231 0.6983 0.6190 0.6190 0.5123 0.5123 0.5490 0.4847 0.4099 0.1649 0.1778 0.1713 0.1703 0.1910 0.3613 0.3354 0.3264 0.3100 0.3100 0.2924 0.2356 0.2409 0.2499 0.2451 0.2722 0.2641 0.2663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.35997207 Ewald energy TEWEN = 355069.47845723 -Hartree energ DENC = -404909.17567887 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.91825534 PAW double counting = 61743.69056779 -60122.16123765 entropy T*S EENTRO = -0.00078553 eigenvalues EBANDS = -2616.27810251 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.21791882 eV energy without entropy = -417.21713329 energy(sigma->0) = -417.21765698 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3291 total energy-change (2. order) :-0.6023391E-04 (-0.6186666E-07) number of electron 674.0000010 magnetization -0.0078335 augmentation part 200.2071059 magnetization -0.0052072 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.126550 electrons x Angstroem Tr[quadrupol] -14309.096850 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000469 eV added-field ion interaction 7.841054 eV (added to PSCEN) Broyden mixing: rms(total) = 0.93768E-03 rms(broyden)= 0.93715E-03 rms(prec ) = 0.13146E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2047 12.3333 5.5456 5.5456 2.7797 2.7797 2.5204 2.3485 2.0074 1.2591 1.2591 0.9848 0.9848 0.9600 0.7253 0.7253 0.7443 0.7094 0.6588 0.6588 0.0288 0.4910 0.4910 0.5481 0.5481 0.4004 0.4004 0.3526 0.3526 0.1649 0.1776 0.1713 0.1703 0.1910 0.3277 0.3030 0.3030 0.2912 0.2724 0.2648 0.2358 0.2407 0.2451 0.2501 0.2537 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.49292315 Ewald energy TEWEN = 355069.47845723 -Hartree energ DENC = -404909.21978487 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.91841431 PAW double counting = 61743.66748459 -60122.13808558 entropy T*S EENTRO = -0.00077869 eigenvalues EBANDS = -2617.36724251 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.21797905 eV energy without entropy = -417.21720037 energy(sigma->0) = -417.21771949 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5307 total energy-change (2. order) :-0.5670290E-04 (-0.2420300E-06) number of electron 674.0000010 magnetization -0.0015505 augmentation part 200.2071183 magnetization 0.0007106 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.127328 electrons x Angstroem Tr[quadrupol] -14309.097629 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000474 eV added-field ion interaction 7.889266 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10847E-02 rms(broyden)= 0.10841E-02 rms(prec ) = 0.15341E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1112 12.1943 5.2136 3.4241 2.0420 2.0420 1.5299 1.5299 1.2896 1.2896 1.3568 1.1542 0.6644 0.6644 0.8138 0.7445 0.7445 0.6837 0.6837 0.6229 0.0255 0.5330 0.4398 0.4076 0.1649 0.1705 0.1774 0.1903 0.3664 0.3353 0.3353 0.2168 0.3094 0.2393 0.2424 0.2482 0.2482 0.2904 0.2701 0.2670 0.2843 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.54112986 Ewald energy TEWEN = 355069.47845723 -Hartree energ DENC = -404909.25194196 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.91850235 PAW double counting = 61743.65633804 -60122.12692484 entropy T*S EENTRO = -0.00076890 eigenvalues EBANDS = -2617.38346085 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.21803576 eV energy without entropy = -417.21726685 energy(sigma->0) = -417.21777946 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.1499491E-04 (-0.2885060E-07) number of electron 674.0000010 magnetization -0.0037358 augmentation part 200.2070793 magnetization -0.0030378 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.127350 electrons x Angstroem Tr[quadrupol] -14309.096998 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000474 eV added-field ion interaction 7.890594 eV (added to PSCEN) Broyden mixing: rms(total) = 0.93972E-03 rms(broyden)= 0.93924E-03 rms(prec ) = 0.13816E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0951 12.1968 5.1995 3.3936 2.0468 2.0468 1.6862 1.6862 1.3411 1.1838 1.0680 0.8841 0.8841 0.8530 0.8530 0.6418 0.6418 0.7188 0.7188 0.0301 0.6456 0.5368 0.5368 0.4103 0.3670 0.3460 0.3460 0.1648 0.1704 0.1765 0.1903 0.3263 0.2162 0.3107 0.2964 0.2383 0.2383 0.2466 0.2530 0.2718 0.2718 0.2642 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.54245775 Ewald energy TEWEN = 355069.47845723 -Hartree energ DENC = -404909.27787991 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.91864555 PAW double counting = 61743.68374390 -60122.15425543 entropy T*S EENTRO = -0.00077119 eigenvalues EBANDS = -2617.35908198 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.21805075 eV energy without entropy = -417.21727957 energy(sigma->0) = -417.21779369 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2415 total energy-change (2. order) :-0.2524767E-04 (-0.5883264E-08) number of electron 674.0000010 magnetization -0.0058127 augmentation part 200.2070803 magnetization -0.0046674 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.127496 electrons x Angstroem Tr[quadrupol] -14309.076251 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000476 eV added-field ion interaction 7.519229 eV (added to PSCEN) Broyden mixing: rms(total) = 0.81173E-03 rms(broyden)= 0.81118E-03 rms(prec ) = 0.11753E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1213 12.2247 5.2532 3.4140 2.3444 2.3444 2.1431 2.0366 1.5346 1.1878 1.1878 0.8705 0.8705 0.8686 0.7624 0.7624 0.6039 0.6039 0.6824 0.6824 0.5840 0.5840 0.0308 0.4104 0.4104 0.3625 0.3625 0.3574 0.1648 0.1704 0.1774 0.1907 0.3296 0.2158 0.3093 0.2930 0.2352 0.2352 0.2448 0.2498 0.2731 0.2656 0.2616 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.17109144 Ewald energy TEWEN = 355069.47845723 -Hartree energ DENC = -404909.27993265 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.91860333 PAW double counting = 61743.66297096 -60122.13348067 entropy T*S EENTRO = -0.00077181 eigenvalues EBANDS = -2616.98564714 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.21807600 eV energy without entropy = -417.21730419 energy(sigma->0) = -417.21781873 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2655 total energy-change (2. order) :-0.3011370E-04 (-0.1923455E-07) number of electron 674.0000010 magnetization -0.0045708 augmentation part 200.2070924 magnetization -0.0029945 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.127663 electrons x Angstroem Tr[quadrupol] -14309.054578 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000477 eV added-field ion interaction 7.148200 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52336E-03 rms(broyden)= 0.52249E-03 rms(prec ) = 0.70009E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1106 12.2265 5.4783 3.4190 2.6968 1.8685 1.8685 2.0013 1.6356 1.0019 1.0019 1.2578 1.1551 0.9079 0.7579 0.7579 0.6114 0.6114 0.0309 0.6685 0.6685 0.5998 0.5820 0.4581 0.4581 0.4086 0.3701 0.1648 0.1704 0.1773 0.1910 0.1983 0.3547 0.3236 0.3236 0.2227 0.3092 0.2966 0.2729 0.2662 0.2351 0.2465 0.2504 0.2495 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.80006056 Ewald energy TEWEN = 355069.47845723 -Hartree energ DENC = -404909.27357504 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.91852326 PAW double counting = 61743.64100996 -60122.11154495 entropy T*S EENTRO = -0.00077411 eigenvalues EBANDS = -2616.62089633 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.21810611 eV energy without entropy = -417.21733200 energy(sigma->0) = -417.21784808 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2616 total energy-change (2. order) :-0.1916918E-04 (-0.1607250E-07) number of electron 674.0000010 magnetization -0.0030478 augmentation part 200.2070994 magnetization -0.0018205 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.127911 electrons x Angstroem Tr[quadrupol] -14309.033611 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000479 eV added-field ion interaction 6.780462 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53074E-03 rms(broyden)= 0.52990E-03 rms(prec ) = 0.74373E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1432 12.2677 5.8077 3.8109 3.3194 1.7623 1.7623 1.9377 1.9377 1.4737 1.2370 1.1614 0.9694 0.9694 0.7877 0.7877 0.7679 0.5521 0.5521 0.0309 0.6689 0.6689 0.5895 0.5895 0.4720 0.4135 0.1648 0.1705 0.1761 0.1909 0.1909 0.3653 0.3653 0.3722 0.3334 0.3334 0.2194 0.3099 0.2937 0.2723 0.2662 0.2349 0.2507 0.2460 0.2480 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.43232143 Ewald energy TEWEN = 355069.47845723 -Hartree energ DENC = -404909.27038575 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.91848233 PAW double counting = 61743.64407820 -60122.11457126 entropy T*S EENTRO = -0.00077327 eigenvalues EBANDS = -2616.25636750 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.21812528 eV energy without entropy = -417.21735201 energy(sigma->0) = -417.21786753 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3252 total energy-change (2. order) :-0.1842766E-04 (-0.4415201E-07) number of electron 674.0000010 magnetization -0.0013640 augmentation part 200.2070902 magnetization -0.0005775 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.128152 electrons x Angstroem Tr[quadrupol] -14309.011704 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000480 eV added-field ion interaction 6.410851 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28930E-03 rms(broyden)= 0.28774E-03 rms(prec ) = 0.39873E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1576 11.5167 5.9310 3.9990 3.2043 1.8703 1.8703 1.7814 1.2419 1.2419 1.2187 1.2187 0.8206 0.8206 0.7390 0.7043 0.5976 0.5976 0.0243 0.5760 0.5760 0.4642 0.4343 0.4134 0.3762 0.1651 0.1702 0.1773 0.1951 0.2050 0.3603 0.3287 0.3287 0.3147 0.3040 0.2708 0.2661 0.2346 0.2531 0.2449 0.2461 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.06270834 Ewald energy TEWEN = 355069.47845723 -Hartree energ DENC = -404909.26383045 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.91841436 PAW double counting = 61743.65056058 -60122.12095911 entropy T*S EENTRO = -0.00077489 eigenvalues EBANDS = -2615.89335309 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.21814371 eV energy without entropy = -417.21736882 energy(sigma->0) = -417.21788541 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2811 total energy-change (2. order) :-0.5246926E-05 (-0.2309057E-07) number of electron 674.0000010 magnetization -0.0013640 augmentation part 200.2070902 magnetization -0.0005775 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.128351 electrons x Angstroem Tr[quadrupol] -14308.971722 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000482 eV added-field ion interaction 5.654894 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.30674997 Ewald energy TEWEN = 355069.47845723 -Hartree energ DENC = -404909.26263255 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.91841189 PAW double counting = 61743.66490945 -60122.13527871 entropy T*S EENTRO = -0.00077492 eigenvalues EBANDS = -2615.13862462 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.21814896 eV energy without entropy = -417.21737404 energy(sigma->0) = -417.21789065 -------------------------------------------------------------------------------------------------------- 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 -73.9751 2 -73.9666 3 -73.9715 4 -73.9728 5 -73.9680 6 -73.9573 7 -73.9640 8 -73.9630 9 -73.9772 10 -73.9661 11 -73.9761 12 -73.9598 13 -73.9729 14 -73.9782 15 -73.9759 16 -73.9702 17 -74.4989 18 -74.4997 19 -74.4845 20 -74.4899 21 -74.4929 22 -74.4914 23 -74.4775 24 -74.5002 25 -74.4827 26 -74.4873 27 -74.4932 28 -74.4913 29 -74.4975 30 -74.5013 31 -74.4971 32 -74.4855 33 -74.5019 34 -74.4891 35 -74.5204 36 -74.5038 37 -74.4996 38 -74.4947 39 -74.4964 40 -74.5065 41 -74.4826 42 -74.4813 43 -74.4847 44 -74.4816 45 -74.4776 46 -74.4937 47 -74.5474 48 -74.4871 49 -73.9652 50 -73.9916 51 -74.0110 52 -74.0007 53 -74.1648 54 -73.9579 55 -73.9843 56 -74.0001 57 -73.9992 58 -73.9811 59 -73.9972 60 -73.9838 61 -73.9952 62 -73.9906 63 -73.9669 64 -74.0023 65 -40.2533 66 -39.5679 67 -39.7467 68 -40.7232 69 -76.9184 70 -76.9747 71 -76.9624 72 -75.6987 73 -94.7588 E-fermi : -0.3257 XC(G=0): -5.1203 alpha+bet : -5.3754 Fermi energy: -0.3256938001 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.3291 1.00000 2 -21.4364 1.00000 3 -20.9705 1.00000 4 -20.5248 1.00000 5 -12.3181 1.00000 6 -9.9300 1.00000 7 -9.7698 1.00000 8 -9.1970 1.00000 9 -8.5716 1.00000 10 -8.1005 1.00000 11 -8.0901 1.00000 12 -8.0895 1.00000 13 -8.0836 1.00000 14 -8.0803 1.00000 15 -8.0771 1.00000 16 -7.5122 1.00000 17 -7.4025 1.00000 18 -7.2859 1.00000 19 -7.1658 1.00000 20 -7.1578 1.00000 21 -7.1537 1.00000 22 -7.0871 1.00000 23 -7.0150 1.00000 24 -7.0131 1.00000 25 -7.0113 1.00000 26 -7.0001 1.00000 27 -6.9955 1.00000 28 -6.9923 1.00000 29 -6.9886 1.00000 30 -6.9750 1.00000 31 -6.8780 1.00000 32 -6.5640 1.00000 33 -6.5538 1.00000 34 -6.5501 1.00000 35 -6.4519 1.00000 36 -6.2561 1.00000 37 -6.2552 1.00000 38 -6.2519 1.00000 39 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392 3.3522 0.00000 393 3.3760 0.00000 394 3.3920 0.00000 395 3.4230 0.00000 396 3.4775 0.00000 397 4.0331 0.00000 398 4.1853 0.00000 399 4.3374 0.00000 400 4.3759 0.00000 401 4.3962 0.00000 402 4.4257 0.00000 403 4.6216 0.00000 404 4.8416 0.00000 405 5.0368 0.00000 406 5.1627 0.00000 407 5.1834 0.00000 408 5.2190 0.00000 409 5.2736 0.00000 410 5.2965 0.00000 411 5.3053 0.00000 412 5.3616 0.00000 413 5.6253 0.00000 414 5.6583 0.00000 415 5.6952 0.00000 416 5.7385 0.00000 417 5.7798 0.00000 418 5.8017 0.00000 419 5.8115 0.00000 420 5.8695 0.00000 421 5.9332 0.00000 422 6.1451 0.00000 423 6.1950 0.00000 424 6.2590 0.00000 425 6.2912 0.00000 426 6.3498 0.00000 427 6.3709 0.00000 428 6.3842 0.00000 429 6.4735 0.00000 430 6.5378 0.00000 431 6.7132 0.00000 432 6.7541 0.00000 433 6.8415 0.00000 434 6.8911 0.00000 435 6.8945 0.00000 436 6.9908 0.00000 437 7.0312 0.00000 438 7.0570 0.00000 439 7.0876 0.00000 440 7.1011 0.00000 441 7.1983 0.00000 442 7.2740 0.00000 443 7.3168 0.00000 444 7.3718 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Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.77515 E6 (eV) : -19.9778 E8 (eV) : -17.7973 % 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 390494.89165390197.07593************ -214.77610 -219.47485 -30.10353 Hartree400740.15946400456.82611************ -159.78954 -178.93621 20.53676 E(xc) -2991.43920 -2991.27308 -3009.53792 -0.20714 -0.17769 -0.23902 Local ************************809756.25805 362.68369 400.39291 -0.02286 n-local 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-.190E+02 -.916E-04 0.272E-05 -.337E-02 ----------------------------------------------------------------------------------------------- -.439E+02 -.104E+02 0.305E+02 -.455E-12 -.199E-12 -.180E-10 0.439E+02 0.104E+02 -.313E+02 -.662E-05 0.224E-03 0.822E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 10.99210 6.36097 0.03272 -0.001674 0.002648 0.017549 9.60783 8.76188 0.02975 0.002508 0.006654 0.006740 8.22260 6.36104 0.03665 0.002115 0.007245 0.022144 6.83555 8.76184 0.03640 -0.002386 0.000327 0.034270 12.37831 3.95959 0.03499 -0.002544 0.004057 0.015989 10.99373 1.55983 0.03334 0.007016 -0.002313 0.033302 9.60812 3.96070 0.03292 -0.001413 0.007056 0.027427 2.67669 1.56073 0.02887 0.004335 0.000801 -0.000327 15.15125 8.76178 0.03943 0.004408 0.002048 0.041079 13.76369 6.36139 0.03452 -0.003113 0.007799 0.009396 12.37764 8.76169 0.03463 0.000329 0.005302 0.016017 5.45010 6.36042 0.03473 0.005228 0.004156 0.025340 8.22162 1.55978 0.03307 -0.003110 0.003352 0.027151 6.83644 3.96031 0.03863 0.004488 0.003189 0.026941 5.44967 1.55951 0.03561 -0.000440 -0.000278 0.013634 4.06364 3.95954 0.03550 0.003339 0.001816 0.010307 12.37835 7.15842 2.33126 -0.005344 0.003517 -0.045687 10.99218 4.75781 2.33297 -0.020047 -0.002072 -0.019140 9.60568 7.16114 2.33349 -0.000266 -0.001556 -0.045631 13.76690 4.75856 2.33056 -0.023367 -0.000578 -0.079820 10.99217 9.55911 2.33362 0.002862 -0.006603 -0.038398 4.06452 2.35867 2.33235 -0.004615 -0.018997 -0.067507 8.22262 9.56075 2.32618 0.002985 -0.017195 -0.024093 12.38228 2.35786 2.33464 -0.024165 -0.026000 -0.052037 8.21771 4.76113 2.33804 0.022866 -0.006876 -0.032058 6.83219 7.15630 2.33930 0.011012 0.007168 -0.026314 5.44854 4.75895 2.33841 0.015978 -0.006695 -0.078030 15.15335 7.15453 2.33795 0.000261 0.018877 -0.040889 9.60824 2.35770 2.33095 0.006572 -0.014952 -0.025238 13.76417 9.55815 2.33389 -0.001780 0.005562 -0.026037 6.83216 2.35968 2.33605 0.027374 -0.016758 -0.040460 16.53717 9.54940 2.34319 0.001708 -0.006143 -0.003422 5.45465 3.15275 4.59229 0.016025 -0.027900 -0.075477 4.05888 5.55035 4.58022 -0.004919 -0.013101 -0.054177 2.67377 3.15064 4.58447 -0.062598 -0.031145 -0.099038 12.37328 5.54899 4.58159 -0.021697 -0.011452 -0.044550 6.83950 0.75585 4.58953 -0.000990 -0.007968 -0.018019 10.99141 7.95124 4.58727 0.005437 -0.002136 -0.017347 4.06261 0.75145 4.58534 -0.003565 0.000400 -0.016404 13.76410 7.95807 4.58543 -0.003591 0.010103 -0.021437 9.60457 5.54687 4.59468 -0.006475 0.015557 -0.024793 8.22795 3.15210 4.59199 0.017894 -0.011601 -0.030168 6.83565 5.55254 4.59876 0.008264 -0.026249 -0.053206 10.98794 3.15296 4.59441 -0.005309 -0.023498 -0.027259 8.22155 7.95450 4.58750 -0.000285 -0.015743 -0.004861 1.28770 0.75203 4.58495 -0.007587 -0.028068 -0.002043 5.45092 7.93607 4.61891 -0.007620 0.002079 0.000122 9.60683 0.75370 4.58974 0.019684 -0.022728 -0.008419 6.85103 3.92311 6.88410 -0.002456 -0.035902 0.015994 5.45088 1.53724 6.88103 -0.002585 -0.032865 0.047952 4.03963 3.90956 6.83828 -0.043188 -0.034901 -0.059496 8.22059 1.54480 6.90043 0.007829 -0.029386 0.013434 5.44173 6.32865 6.88328 0.012596 -0.022119 0.002237 15.14160 8.75584 6.88517 -0.010711 -0.011671 0.069532 13.73657 6.35363 6.85005 -0.014944 -0.011076 -0.007101 12.37319 8.75063 6.88035 -0.013256 0.002008 0.043351 2.67261 1.53601 6.88021 -0.030282 -0.039971 0.035211 12.36626 3.94240 6.88272 -0.017345 -0.005006 0.041418 10.98889 1.54486 6.88262 -0.004726 -0.013637 0.060939 9.60555 3.93833 6.91649 0.002503 0.001806 0.065886 9.60481 8.74115 6.88016 0.002107 -0.000962 0.038031 8.22851 6.34119 6.89229 0.009752 0.009623 -0.054432 6.84210 8.75055 6.88313 -0.004130 0.004062 0.064909 10.98684 6.34204 6.88259 -0.012230 0.011187 0.045741 8.56448 3.26840 9.48493 -0.042818 -0.258086 0.392371 8.13868 5.37389 8.92733 -0.228835 0.632010 1.009246 5.51363 4.83457 9.50379 -0.334751 0.253932 0.137267 4.93684 6.28228 9.47430 -0.074793 0.594713 0.589473 8.03165 5.73954 9.91766 0.078328 -0.831299 -1.497838 4.85402 5.42918 9.03493 0.354952 -0.419939 0.038056 8.51629 3.29390 10.49044 0.108853 -0.024393 -1.326142 6.29074 4.30680 11.13153 0.060315 0.036085 -1.164610 7.73335 4.60050 11.02823 0.226031 0.454679 2.213451 ----------------------------------------------------------------------------------- total drift: -0.000487 0.000165 -0.004668 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.9933007857 eV energy without entropy= -454.9925258667 energy(sigma->0) = -454.99304248 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.213 7.202 7.790 2 0.375 0.213 7.202 7.790 3 0.375 0.214 7.202 7.790 4 0.375 0.214 7.202 7.790 5 0.375 0.213 7.203 7.791 6 0.375 0.212 7.203 7.791 7 0.375 0.213 7.203 7.791 8 0.374 0.213 7.203 7.790 9 0.375 0.214 7.202 7.790 10 0.374 0.213 7.203 7.791 11 0.375 0.214 7.202 7.791 12 0.375 0.213 7.202 7.791 13 0.375 0.213 7.202 7.790 14 0.375 0.214 7.202 7.790 15 0.375 0.214 7.202 7.790 16 0.375 0.213 7.202 7.791 17 0.366 0.273 7.197 7.835 18 0.365 0.273 7.196 7.834 19 0.365 0.272 7.198 7.835 20 0.365 0.274 7.199 7.838 21 0.365 0.273 7.197 7.836 22 0.365 0.273 7.198 7.836 23 0.365 0.273 7.199 7.836 24 0.365 0.273 7.196 7.834 25 0.365 0.272 7.198 7.836 26 0.365 0.272 7.198 7.835 27 0.366 0.274 7.198 7.837 28 0.365 0.273 7.198 7.836 29 0.365 0.272 7.195 7.832 30 0.366 0.273 7.196 7.835 31 0.365 0.273 7.197 7.835 32 0.365 0.272 7.197 7.834 33 0.366 0.275 7.198 7.839 34 0.367 0.276 7.201 7.843 35 0.367 0.276 7.196 7.839 36 0.366 0.275 7.198 7.839 37 0.366 0.273 7.198 7.837 38 0.365 0.273 7.198 7.836 39 0.365 0.273 7.198 7.836 40 0.366 0.274 7.197 7.838 41 0.365 0.273 7.199 7.837 42 0.366 0.273 7.200 7.838 43 0.366 0.274 7.199 7.839 44 0.366 0.273 7.200 7.839 45 0.365 0.273 7.201 7.839 46 0.366 0.273 7.198 7.837 47 0.367 0.276 7.188 7.831 48 0.366 0.273 7.199 7.837 49 0.376 0.217 7.219 7.812 50 0.376 0.216 7.203 7.795 51 0.370 0.214 7.218 7.802 52 0.377 0.218 7.201 7.795 53 0.357 0.226 7.195 7.778 54 0.375 0.213 7.208 7.796 55 0.375 0.213 7.213 7.801 56 0.376 0.216 7.201 7.793 57 0.376 0.216 7.202 7.794 58 0.376 0.215 7.204 7.795 59 0.376 0.216 7.201 7.793 60 0.377 0.219 7.206 7.802 61 0.376 0.215 7.202 7.793 62 0.378 0.221 7.215 7.814 63 0.374 0.213 7.206 7.794 64 0.376 0.216 7.202 7.794 65 1.120 0.599 0.325 2.044 66 1.066 0.579 0.283 1.927 67 1.122 0.637 0.331 2.089 68 1.188 0.649 0.365 2.202 69 0.152 0.628 0.000 0.780 70 0.148 0.639 0.000 0.787 71 0.151 0.632 0.000 0.783 72 0.154 0.626 0.000 0.779 73 0.517 0.675 0.103 1.296 -------------------------------------------------- tot 29.30 21.29 462.26 512.86 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): 6042.045 User time (sec): 4788.940 System time (sec): 1253.105 Elapsed time (sec): 6047.634 Maximum memory used (kb): 222216. Average memory used (kb): N/A Minor page faults: 202927 Major page faults: 0 Voluntary context switches: 3780