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 2024.09.20 08:42:06 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 0.663 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 8 2.77 4 2.77 23 2.80 21 2.80 19 2.80 3 0.410 0.663 0.001- 1 2.77 7 2.77 2 2.77 12 2.77 4 2.77 14 2.77 19 2.79 25 2.80 26 2.80 4 0.160 0.913 0.001- 6 2.77 9 2.77 8 2.77 12 2.77 3 2.77 2 2.77 23 2.79 32 2.80 26 2.80 5 0.910 0.412 0.001- 7 2.77 6 2.77 8 2.77 1 2.77 16 2.77 10 2.77 20 2.79 18 2.80 24 2.80 6 0.910 0.162 0.001- 8 2.77 4 2.77 5 2.77 9 2.77 13 2.77 7 2.77 29 2.80 24 2.80 32 2.82 7 0.660 0.413 0.001- 5 2.77 1 2.77 14 2.77 3 2.77 13 2.77 6 2.77 18 2.80 29 2.80 25 2.80 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 22 2.80 23 2.80 24 2.80 9 0.910 0.913 0.001- 4 2.77 6 2.77 13 2.77 12 2.77 10 2.77 11 2.77 30 2.79 28 2.80 32 2.80 10 0.910 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.77 20 2.79 17 2.79 28 2.80 11 0.660 0.913 0.001- 2 2.77 15 2.77 10 2.77 13 2.77 1 2.77 9 2.77 21 2.80 17 2.80 30 2.80 12 0.160 0.662 0.001- 4 2.77 14 2.77 3 2.77 9 2.77 16 2.77 10 2.77 28 2.80 27 2.80 26 2.80 13 0.660 0.162 0.001- 14 2.77 11 2.77 9 2.77 15 2.77 7 2.77 6 2.77 29 2.80 31 2.80 30 2.80 14 0.410 0.413 0.001- 7 2.77 13 2.77 12 2.77 3 2.77 16 2.77 15 2.77 27 2.79 25 2.80 31 2.80 15 0.410 0.162 0.001- 11 2.77 2 2.77 16 2.77 13 2.77 8 2.77 14 2.77 22 2.79 31 2.80 21 2.80 16 0.160 0.412 0.001- 8 2.77 15 2.77 12 2.77 5 2.77 14 2.77 10 2.77 20 2.79 22 2.80 27 2.80 17 0.744 0.746 0.080- 38 2.77 40 2.77 36 2.77 21 2.77 30 2.77 20 2.77 19 2.77 18 2.77 28 2.78 10 2.79 1 2.80 11 2.80 18 0.744 0.495 0.080- 36 2.75 41 2.77 29 2.77 25 2.77 17 2.77 19 2.77 20 2.77 44 2.77 24 2.78 7 2.80 5 2.80 1 2.80 19 0.493 0.746 0.080- 38 2.76 45 2.76 23 2.77 21 2.77 25 2.77 17 2.77 26 2.77 18 2.77 41 2.78 3 2.79 1 2.80 2 2.80 20 0.994 0.496 0.080- 34 2.76 36 2.77 35 2.77 28 2.77 17 2.77 27 2.77 22 2.77 24 2.77 18 2.77 16 2.79 5 2.79 10 2.79 21 0.494 0.996 0.080- 39 2.76 23 2.77 19 2.77 37 2.77 38 2.77 22 2.77 17 2.77 30 2.77 31 2.77 11 2.80 15 2.80 2 2.80 22 0.244 0.245 0.080- 35 2.76 33 2.77 23 2.77 31 2.77 21 2.77 24 2.77 39 2.77 27 2.77 20 2.77 15 2.79 16 2.80 8 2.80 23 0.244 0.996 0.080- 39 2.77 19 2.77 24 2.77 21 2.77 22 2.77 46 2.77 32 2.77 45 2.78 26 2.78 4 2.79 2 2.80 8 2.80 24 0.994 0.245 0.080- 35 2.75 23 2.77 46 2.77 29 2.77 22 2.77 20 2.77 44 2.77 18 2.78 32 2.78 6 2.80 5 2.80 8 2.80 25 0.494 0.496 0.080- 41 2.76 43 2.76 26 2.77 27 2.77 18 2.77 42 2.77 19 2.77 31 2.77 29 2.78 14 2.80 3 2.80 7 2.80 26 0.244 0.745 0.080- 45 2.76 32 2.76 28 2.77 25 2.77 27 2.77 43 2.77 19 2.77 23 2.78 47 2.78 12 2.80 3 2.80 4 2.80 27 0.244 0.496 0.080- 34 2.76 28 2.77 26 2.77 33 2.77 43 2.77 25 2.77 31 2.77 20 2.77 22 2.77 14 2.79 16 2.80 12 2.80 28 0.994 0.745 0.080- 34 2.76 32 2.76 40 2.76 26 2.77 27 2.77 20 2.77 30 2.78 17 2.78 47 2.78 12 2.80 9 2.80 10 2.80 29 0.744 0.245 0.080- 42 2.77 44 2.77 18 2.77 24 2.77 30 2.77 48 2.77 31 2.77 25 2.78 32 2.78 6 2.80 13 2.80 7 2.80 30 0.744 0.996 0.080- 40 2.76 37 2.76 48 2.77 17 2.77 21 2.77 29 2.77 31 2.77 32 2.77 28 2.78 9 2.79 11 2.80 13 2.80 31 0.494 0.246 0.080- 33 2.76 37 2.77 42 2.77 22 2.77 27 2.77 30 2.77 21 2.77 25 2.77 29 2.77 14 2.80 15 2.80 13 2.80 32 0.994 0.994 0.081- 46 2.75 48 2.76 26 2.76 28 2.76 23 2.77 30 2.77 24 2.78 29 2.78 47 2.79 9 2.80 4 2.80 6 2.82 33 0.328 0.328 0.158- 31 2.76 51 2.76 37 2.77 43 2.77 27 2.77 22 2.77 39 2.77 42 2.77 34 2.78 35 2.79 49 2.79 50 2.81 34 0.077 0.578 0.157- 27 2.76 20 2.76 28 2.76 47 2.76 36 2.77 35 2.78 33 2.78 40 2.78 43 2.78 51 2.79 55 2.79 53 2.80 35 0.077 0.328 0.157- 51 2.74 24 2.75 22 2.76 46 2.77 44 2.77 20 2.77 36 2.77 39 2.77 34 2.78 33 2.79 58 2.81 57 2.82 36 0.827 0.578 0.158- 18 2.75 20 2.77 41 2.77 55 2.77 17 2.77 44 2.77 35 2.77 38 2.77 34 2.77 40 2.78 64 2.81 58 2.81 37 0.578 0.079 0.158- 30 2.76 33 2.77 40 2.77 31 2.77 48 2.77 21 2.77 42 2.77 39 2.78 38 2.78 50 2.79 56 2.80 52 2.81 38 0.577 0.828 0.158- 19 2.76 17 2.77 21 2.77 45 2.77 36 2.77 40 2.77 39 2.77 41 2.77 37 2.78 61 2.80 56 2.80 64 2.81 39 0.327 0.078 0.158- 21 2.76 23 2.77 45 2.77 22 2.77 35 2.77 38 2.77 33 2.77 46 2.78 37 2.78 57 2.80 50 2.80 61 2.81 40 0.827 0.829 0.158- 30 2.76 28 2.76 37 2.77 48 2.77 17 2.77 38 2.77 47 2.77 55 2.78 34 2.78 36 2.78 56 2.80 54 2.80 41 0.577 0.578 0.158- 42 2.76 25 2.76 36 2.77 44 2.77 43 2.77 18 2.77 45 2.77 38 2.77 19 2.78 62 2.79 64 2.79 60 2.83 42 0.578 0.328 0.158- 44 2.76 41 2.76 29 2.77 48 2.77 37 2.77 31 2.77 25 2.77 33 2.77 43 2.77 49 2.78 52 2.81 60 2.82 43 0.328 0.578 0.158- 47 2.76 25 2.76 41 2.77 33 2.77 27 2.77 26 2.77 45 2.77 42 2.77 34 2.78 53 2.79 62 2.79 49 2.81 44 0.827 0.328 0.158- 42 2.76 35 2.77 48 2.77 41 2.77 29 2.77 36 2.77 46 2.77 24 2.77 18 2.77 58 2.79 59 2.80 60 2.82 45 0.327 0.828 0.158- 26 2.76 19 2.76 39 2.77 38 2.77 46 2.77 47 2.77 43 2.77 41 2.77 23 2.78 61 2.79 63 2.80 62 2.80 46 0.077 0.078 0.158- 32 2.75 48 2.77 35 2.77 24 2.77 45 2.77 23 2.77 44 2.77 39 2.78 47 2.78 57 2.79 59 2.80 63 2.81 47 0.078 0.826 0.159- 43 2.76 34 2.76 45 2.77 40 2.77 53 2.77 26 2.78 46 2.78 63 2.78 28 2.78 48 2.79 54 2.79 32 2.79 48 0.828 0.078 0.158- 32 2.76 46 2.77 40 2.77 44 2.77 42 2.77 30 2.77 37 2.77 29 2.77 47 2.79 59 2.79 54 2.80 52 2.81 49 0.414 0.408 0.237- 52 2.74 60 2.76 50 2.76 42 2.78 53 2.79 62 2.79 33 2.79 43 2.81 51 2.82 50 0.412 0.160 0.237- 56 2.75 51 2.76 49 2.76 61 2.77 52 2.77 57 2.78 37 2.79 39 2.80 33 2.81 51 0.161 0.407 0.235- 57 2.74 35 2.74 58 2.76 33 2.76 50 2.76 34 2.79 53 2.80 55 2.81 49 2.82 52 0.661 0.161 0.238- 49 2.74 54 2.76 59 2.77 60 2.77 56 2.77 50 2.77 37 2.81 48 2.81 42 2.81 53 0.162 0.659 0.237- 68 2.69 47 2.77 62 2.79 49 2.79 43 2.79 55 2.80 54 2.80 63 2.80 51 2.80 34 2.80 54 0.910 0.912 0.237- 52 2.76 59 2.77 56 2.77 55 2.78 63 2.79 47 2.79 53 2.80 48 2.80 40 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 2.80 51 2.81 56 0.660 0.911 0.237- 50 2.75 55 2.76 61 2.77 52 2.77 54 2.77 64 2.78 38 2.80 37 2.80 40 2.80 57 0.161 0.160 0.237- 51 2.74 63 2.75 61 2.77 59 2.77 50 2.78 58 2.78 46 2.79 39 2.80 35 2.82 58 0.910 0.411 0.237- 60 2.76 51 2.76 59 2.76 64 2.77 55 2.77 57 2.78 44 2.79 35 2.81 36 2.81 59 0.911 0.161 0.237- 60 2.76 58 2.76 54 2.77 52 2.77 57 2.77 63 2.77 48 2.79 44 2.80 46 2.80 60 0.661 0.410 0.238- 49 2.76 58 2.76 59 2.76 52 2.77 64 2.77 62 2.77 42 2.82 44 2.82 41 2.83 61 0.411 0.910 0.237- 63 2.76 62 2.76 64 2.77 56 2.77 57 2.77 50 2.77 45 2.79 38 2.80 39 2.81 62 0.412 0.661 0.237- 66 2.31 64 2.76 61 2.76 60 2.77 63 2.78 53 2.79 41 2.79 49 2.79 43 2.79 45 2.80 63 0.161 0.911 0.237- 57 2.75 61 2.76 59 2.77 62 2.78 47 2.78 54 2.79 45 2.80 53 2.80 46 2.81 64 0.661 0.661 0.237- 55 2.75 62 2.76 61 2.77 58 2.77 60 2.77 56 2.78 41 2.79 38 2.81 36 2.81 65 0.603 0.338 0.326- 71 0.98 66 2.24 66 0.452 0.561 0.309- 69 0.97 65 2.24 62 2.31 67 0.243 0.504 0.328- 70 1.00 68 1.57 68 0.115 0.657 0.328- 70 0.97 67 1.57 53 2.69 69 0.427 0.596 0.340- 66 0.97 70 0.156 0.568 0.311- 68 0.97 67 1.00 71 0.594 0.344 0.360- 65 0.98 72 0.346 0.447 0.380- 73 0.460 0.481 0.382- 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) 0.660172010 0.662534050 0.001135870 0.410318040 0.912634870 0.000991530 0.410390120 0.662594370 0.001294460 0.160248760 0.912563600 0.001334040 0.910236250 0.412446480 0.001212640 0.910455200 0.162436050 0.001218650 0.660327210 0.412595630 0.001180870 0.160186450 0.162575320 0.000937940 0.910358910 0.912577090 0.001465430 0.910098820 0.662639420 0.001172270 0.660123810 0.912604760 0.001198420 0.160396010 0.662497620 0.001237100 0.660299400 0.162498880 0.001183450 0.410429090 0.412512630 0.001382240 0.410338770 0.162428070 0.001226690 0.160361110 0.412414690 0.001207460 0.743659790 0.745576480 0.080098500 0.743546120 0.495486570 0.080245350 0.493491520 0.745823540 0.080180810 0.993742110 0.495592240 0.079948660 0.493730660 0.995514680 0.080211800 0.243846560 0.245459280 0.080057680 0.243894070 0.995595430 0.079987050 0.993997840 0.245285750 0.080192060 0.493502820 0.495801360 0.080383040 0.243639260 0.745381970 0.080456630 0.243797070 0.495566510 0.080239760 0.994154400 0.745306630 0.080359910 0.744009630 0.245394010 0.080153050 0.743717200 0.995524180 0.080259860 0.493680600 0.245599800 0.080287100 0.994413160 0.994426200 0.080678500 0.328116780 0.328036320 0.157818600 0.077059950 0.577909040 0.157444350 0.076684600 0.327788510 0.157471740 0.826926290 0.577806500 0.157575610 0.577582780 0.078647540 0.157952170 0.577391930 0.828097490 0.157865790 0.327279190 0.078269070 0.157803950 0.826982910 0.828950940 0.157795460 0.577353160 0.577825620 0.158120020 0.578277400 0.328161580 0.158022700 0.327624960 0.578007100 0.158139290 0.826926270 0.328151500 0.158107950 0.327395040 0.828355720 0.157910140 0.077087240 0.078009120 0.157849660 0.078388040 0.826443790 0.159079840 0.827553320 0.078242560 0.158005000 0.413784200 0.408147440 0.236885910 0.411730420 0.159843520 0.237011510 0.160609810 0.406636010 0.235017000 0.661236780 0.160608560 0.237529710 0.161652260 0.658682990 0.236857690 0.909753980 0.911758830 0.237247750 0.908047710 0.661602990 0.235699070 0.660209610 0.911425970 0.236964680 0.161007660 0.159588880 0.236932120 0.909938550 0.410544040 0.237038580 0.910683370 0.160787800 0.237105890 0.661378640 0.410202350 0.238188730 0.411141890 0.910371510 0.236935730 0.411873520 0.660669890 0.236877120 0.161418640 0.911352610 0.237150720 0.660538460 0.660583030 0.237044450 0.603224510 0.338243920 0.326240000 0.451939610 0.561014660 0.309089640 0.243404860 0.504380470 0.328148680 0.115447220 0.656571760 0.327591080 0.426761490 0.596363200 0.340334990 0.155994540 0.567893720 0.311328780 0.593989530 0.343915540 0.359810170 0.346479140 0.447062440 0.380350840 0.459725160 0.481476760 0.382319470 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) 0.66017201 0.66253405 0.00113587 0.41031804 0.91263487 0.00099153 0.41039012 0.66259437 0.00129446 0.16024876 0.91256360 0.00133404 0.91023625 0.41244648 0.00121264 0.91045520 0.16243605 0.00121865 0.66032721 0.41259563 0.00118087 0.16018645 0.16257532 0.00093794 0.91035891 0.91257709 0.00146543 0.91009882 0.66263942 0.00117227 0.66012381 0.91260476 0.00119842 0.16039601 0.66249762 0.00123710 0.66029940 0.16249888 0.00118345 0.41042909 0.41251263 0.00138224 0.41033877 0.16242807 0.00122669 0.16036111 0.41241469 0.00120746 0.74365979 0.74557648 0.08009850 0.74354612 0.49548657 0.08024535 0.49349152 0.74582354 0.08018081 0.99374211 0.49559224 0.07994866 0.49373066 0.99551468 0.08021180 0.24384656 0.24545928 0.08005768 0.24389407 0.99559543 0.07998705 0.99399784 0.24528575 0.08019206 0.49350282 0.49580136 0.08038304 0.24363926 0.74538197 0.08045663 0.24379707 0.49556651 0.08023976 0.99415440 0.74530663 0.08035991 0.74400963 0.24539401 0.08015305 0.74371720 0.99552418 0.08025986 0.49368060 0.24559980 0.08028710 0.99441316 0.99442620 0.08067850 0.32811678 0.32803632 0.15781860 0.07705995 0.57790904 0.15744435 0.07668460 0.32778851 0.15747174 0.82692629 0.57780650 0.15757561 0.57758278 0.07864754 0.15795217 0.57739193 0.82809749 0.15786579 0.32727919 0.07826907 0.15780395 0.82698291 0.82895094 0.15779546 0.57735316 0.57782562 0.15812002 0.57827740 0.32816158 0.15802270 0.32762496 0.57800710 0.15813929 0.82692627 0.32815150 0.15810795 0.32739504 0.82835572 0.15791014 0.07708724 0.07800912 0.15784966 0.07838804 0.82644379 0.15907984 0.82755332 0.07824256 0.15800500 0.41378420 0.40814744 0.23688591 0.41173042 0.15984352 0.23701151 0.16060981 0.40663601 0.23501700 0.66123678 0.16060856 0.23752971 0.16165226 0.65868299 0.23685769 0.90975398 0.91175883 0.23724775 0.90804771 0.66160299 0.23569907 0.66020961 0.91142597 0.23696468 0.16100766 0.15958888 0.23693212 0.90993855 0.41054404 0.23703858 0.91068337 0.16078780 0.23710589 0.66137864 0.41020235 0.23818873 0.41114189 0.91037151 0.23693573 0.41187352 0.66066989 0.23687712 0.16141864 0.91135261 0.23715072 0.66053846 0.66058303 0.23704445 0.60322451 0.33824392 0.32624000 0.45193961 0.56101466 0.30908964 0.24340486 0.50438047 0.32814868 0.11544722 0.65657176 0.32759108 0.42676149 0.59636320 0.34033499 0.15599454 0.56789372 0.31132878 0.59398953 0.34391554 0.35981017 0.34647914 0.44706244 0.38035084 0.45972516 0.48147676 0.38231947 position of ions in cartesian coordinates (Angst): 10.99198390 6.36134466 0.03299976 9.60829936 8.76269673 0.02880634 8.22301176 6.36192382 0.03760719 6.83541149 8.76201243 0.03875708 12.37807313 3.96011980 0.03523012 10.99458055 1.55963561 0.03540472 9.60818371 3.96155187 0.03430712 2.67719893 1.56097282 0.02724942 15.15188155 8.76214196 0.04257428 13.76348124 6.36235637 0.03405727 12.37770372 8.76240763 0.03481699 5.45081605 6.36099487 0.03594074 8.22147682 1.56023888 0.03438208 6.83712846 3.96075495 0.04015741 5.44979610 1.55955899 0.03563830 4.06410716 3.95981457 0.03507963 12.37794593 7.15867956 2.32705467 10.99032503 4.75743223 2.33132101 9.60572522 7.16105171 2.32944597 13.76480841 4.75844683 2.32270145 10.99252662 9.55847023 2.33034630 4.06419310 2.35678616 2.32586875 8.22306129 9.55924555 2.32381678 12.38008242 2.35512001 2.32977281 8.21986531 4.76045470 2.33532124 6.83319069 7.15681196 2.33745921 5.45010107 4.75819978 2.33115861 15.15365840 7.15608858 2.33464926 9.60908859 2.35615947 2.32863948 13.76415474 9.55856144 2.33174256 6.83485677 2.35813537 2.33253395 16.53750886 9.54801915 2.34390507 5.45625010 3.14965260 4.58501108 4.05796512 5.54881456 4.57413821 2.66727326 3.14727324 4.57493396 12.37108886 5.54783002 4.57795163 6.83958041 0.75513720 4.58889161 10.99200201 7.95100802 4.58638206 4.06239183 0.75150331 4.58458546 13.76392298 7.95920245 4.58433880 9.60420284 5.54801360 4.59376805 8.23044993 3.15085529 4.59094067 6.83649760 5.54975609 4.59432789 10.98713890 3.15075850 4.59341739 8.22174329 7.95348742 4.58767053 1.28709800 0.74900739 4.58591344 5.45042921 7.93512996 4.62165314 9.60873349 0.75124877 4.59042644 6.85012802 3.91884242 6.88210718 5.45089786 1.53474334 6.88575617 4.03483066 3.90433037 6.82781084 8.22139057 1.54208890 6.90081113 5.44359776 6.32436857 6.88128733 15.14063877 8.75428540 6.89261951 13.73499540 6.35240505 6.84762662 12.37212041 8.75108944 6.88439564 2.66974843 1.53229841 6.88344970 12.36422648 3.94185346 6.88654262 10.98797326 1.54380988 6.88849813 9.60657379 3.93857271 6.91995725 9.60488648 8.74096500 6.88355458 8.22878981 6.34344586 6.88185181 6.84166877 8.75038507 6.88980055 10.98523131 6.34261187 6.88671315 8.56292695 3.24766124 9.47805907 8.12056481 5.38660256 8.97979974 5.49461241 4.84282734 9.53351083 4.91962366 6.30409751 9.51731120 8.03737037 5.72600285 9.88755253 4.87758551 5.45265210 9.04485216 8.49198000 3.30211750 10.45335350 6.31964695 4.29248620 11.05010952 7.76596813 4.62291654 11.10730297 -------------------------------------------------------------------------------------------------------- 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 4604 (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) : 0.4227488E+04 (-0.2539292E+05) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 232, dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem Tr[quadrupol] -14314.950581 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.011992 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66432994 Ewald energy TEWEN = 355080.32533634 -Hartree energ DENC = -405566.49094249 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.11306323 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00234000 eigenvalues EBANDS = 2472.07089896 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4227.48758299 eV energy without entropy = 4227.48524300 energy(sigma->0) = 4227.48680299 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11048 total energy-change (2. order) :-0.4333224E+04 (-0.3931917E+04) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 232, dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem Tr[quadrupol] -14314.950581 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.011992 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66432994 Ewald energy TEWEN = 355080.32533634 -Hartree energ DENC = -405566.49094249 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.11306323 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00086002 eigenvalues EBANDS = -1861.15195663 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -105.73675258 eV energy without entropy = -105.73761259 energy(sigma->0) = -105.73703925 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10248 total energy-change (2. order) :-0.3209381E+03 (-0.3005764E+03) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 232, dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem Tr[quadrupol] -14314.950581 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.011992 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66432994 Ewald energy TEWEN = 355080.32533634 -Hartree energ DENC = -405566.49094249 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.11306323 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00561031 eigenvalues EBANDS = -2182.09482635 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.67487201 eV energy without entropy = -426.68048232 energy(sigma->0) = -426.67674211 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10944 total energy-change (2. order) :-0.8432043E+01 (-0.8330871E+01) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 232, dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem Tr[quadrupol] -14314.950581 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.011992 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66432994 Ewald energy TEWEN = 355080.32533634 -Hartree energ DENC = -405566.49094249 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.11306323 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01070991 eigenvalues EBANDS = -2190.53196858 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.10691464 eV energy without entropy = -435.11762455 energy(sigma->0) = -435.11048461 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11136 total energy-change (2. order) :-0.2896521E+00 (-0.2887695E+00) number of electron 674.0000010 magnetization 69.7864969 augmentation part 188.7448363 magnetization 54.6337038 DIPCOR: dipole corrections for dipol direction 3 min pos 232, dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem Tr[quadrupol] -14314.950581 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.011992 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98980E+01 rms(broyden)= 0.98976E+01 rms(prec ) = 0.99658E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66432994 Ewald energy TEWEN = 355080.32533634 -Hartree energ DENC = -405566.49094249 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.11306323 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01059515 eigenvalues EBANDS = -2190.82150595 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.39656677 eV energy without entropy = -435.40716192 energy(sigma->0) = -435.40009848 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9714 total energy-change (2. order) : 0.5754355E+02 (-0.1151040E+02) number of electron 674.0000011 magnetization 66.4705469 augmentation part 198.5451037 magnetization 48.0359621 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 0.092206 electrons x Angstroem Tr[quadrupol] -14305.965745 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000249 eV added-field ion interaction -0.059748 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67324E+01 rms(broyden)= 0.67323E+01 rms(prec ) = 0.69252E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0606 1.0606 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.59234067 Ewald energy TEWEN = 355080.32533634 -Hartree energ DENC = -404841.94887445 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 378.52888320 PAW double counting = 52037.61789981 -50328.80304743 entropy T*S EENTRO = -0.00037271 eigenvalues EBANDS = -2776.11581617 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.85301742 eV energy without entropy = -377.85264470 energy(sigma->0) = -377.85289318 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9952 total energy-change (2. order) :-0.1239604E+03 (-0.1633016E+02) number of electron 674.0000010 magnetization 63.4658459 augmentation part 194.4551205 magnetization 52.3666645 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -1.287805 electrons x Angstroem Tr[quadrupol] -14328.430717 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.048519 eV added-field ion interaction -26.061910 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90316E+01 rms(broyden)= 0.90314E+01 rms(prec ) = 0.10188E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8690 1.3896 0.3484 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.54190919 Ewald energy TEWEN = 355080.32533634 -Hartree energ DENC = -405643.89251915 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.43270614 PAW double counting = 57106.27230644 -55443.42658542 entropy T*S EENTRO = 0.00626827 eigenvalues EBANDS = -2012.02351873 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -501.81346360 eV energy without entropy = -501.81973187 energy(sigma->0) = -501.81555302 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10002 total energy-change (2. order) : 0.9091660E+02 (-0.6516211E+01) number of electron 674.0000011 magnetization 62.0395387 augmentation part 200.5976745 magnetization 47.5238395 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 1.242840 electrons x Angstroem Tr[quadrupol] -14318.768674 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.045190 eV added-field ion interaction 25.151929 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50918E+01 rms(broyden)= 0.50916E+01 rms(prec ) = 0.64365E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8577 1.7412 0.5498 0.2823 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1378.75907754 Ewald energy TEWEN = 355080.32533634 -Hartree energ DENC = -405083.82363785 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.85744671 PAW double counting = 60157.33332180 -58528.21526532 entropy T*S EENTRO = -0.00141122 eigenvalues EBANDS = -2503.08236475 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.89686344 eV energy without entropy = -410.89545221 energy(sigma->0) = -410.89639303 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10222 total energy-change (2. order) :-0.8472188E+02 (-0.4483053E+01) number of electron 674.0000010 magnetization 59.5559023 augmentation part 198.1889303 magnetization 46.7525418 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -2.915568 electrons x Angstroem Tr[quadrupol] -14310.080500 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.248688 eV added-field ion interaction -41.605728 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83809E+01 rms(broyden)= 0.83806E+01 rms(prec ) = 0.11712E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8409 2.1956 0.7461 0.3023 0.1197 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1311.79792170 Ewald energy TEWEN = 355080.32533634 -Hartree energ DENC = -404932.15766832 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.27537294 PAW double counting = 60943.12034076 -59320.37616075 entropy T*S EENTRO = -0.01836932 eigenvalues EBANDS = -2665.53614554 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -495.61873887 eV energy without entropy = -495.60036955 energy(sigma->0) = -495.61261576 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10522 total energy-change (2. order) : 0.1039783E+03 (-0.4403640E+01) number of electron 674.0000011 magnetization 57.8813424 augmentation part 201.5168608 magnetization 40.6612846 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 1.002250 electrons x Angstroem Tr[quadrupol] -14318.418931 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.029387 eV added-field ion interaction 11.311957 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40531E+01 rms(broyden)= 0.40527E+01 rms(prec ) = 0.44847E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7584 2.2987 0.7423 0.3946 0.2515 0.1048 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.93490739 Ewald energy TEWEN = 355080.32533634 -Hartree energ DENC = -405091.57391853 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.60289445 PAW double counting = 62149.79220838 -60538.42640782 entropy T*S EENTRO = 0.00873529 eigenvalues EBANDS = -2447.25478210 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.64039328 eV energy without entropy = -391.64912857 energy(sigma->0) = -391.64330504 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9752 total energy-change (2. order) : 0.1779034E+02 (-0.7780616E+00) number of electron 674.0000011 magnetization 56.8141606 augmentation part 201.5401899 magnetization 40.1361013 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.310426 electrons x Angstroem Tr[quadrupol] -14318.019210 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002819 eV added-field ion interaction 3.503645 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19307E+01 rms(broyden)= 0.19307E+01 rms(prec ) = 0.20961E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7344 1.9447 0.8560 0.8560 0.3461 0.2973 0.1066 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.15316383 Ewald energy TEWEN = 355080.32533634 -Hartree energ DENC = -405109.10311876 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.24392192 PAW double counting = 62518.06145257 -60908.39020635 entropy T*S EENTRO = -0.00621728 eigenvalues EBANDS = -2402.08502335 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.85005776 eV energy without entropy = -373.84384048 energy(sigma->0) = -373.84798533 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10155 total energy-change (2. order) :-0.3671828E+01 (-0.5136588E+00) number of electron 674.0000011 magnetization 55.9951670 augmentation part 200.9673531 magnetization 39.5590822 DIPCOR: dipole corrections for dipol direction 3 min pos 242, dipolmoment 0.000000 0.000000 -0.000140 electrons x Angstroem Tr[quadrupol] -14317.050041 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.000507 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12978E+01 rms(broyden)= 0.12978E+01 rms(prec ) = 0.13553E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6979 1.8976 0.8960 0.8960 0.4980 0.2954 0.2954 0.1066 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65284499 Ewald energy TEWEN = 355080.32533634 -Hartree energ DENC = -405107.50064007 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.58766301 PAW double counting = 61750.45128583 -60130.54330061 entropy T*S EENTRO = -0.00661231 eigenvalues EBANDS = -2411.43909672 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.52188623 eV energy without entropy = -377.51527392 energy(sigma->0) = -377.51968213 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10201 total energy-change (2. order) :-0.2350460E+01 (-0.1360813E+00) number of electron 674.0000011 magnetization 54.1388431 augmentation part 200.8691142 magnetization 37.8820759 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -0.059622 electrons x Angstroem Tr[quadrupol] -14317.176188 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000104 eV added-field ion interaction -0.317145 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11356E+01 rms(broyden)= 0.11355E+01 rms(prec ) = 0.11939E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6934 1.9387 0.9683 0.9683 0.6912 0.1065 0.3150 0.3150 0.2439 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.33508909 Ewald energy TEWEN = 355080.32533634 -Hartree energ DENC = -405117.45769714 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.47786620 PAW double counting = 61728.71476948 -60107.99179227 entropy T*S EENTRO = -0.00577865 eigenvalues EBANDS = -2402.22077266 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.87234631 eV energy without entropy = -379.86656766 energy(sigma->0) = -379.87042009 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10133 total energy-change (2. order) :-0.2775721E+01 (-0.7390444E-01) number of electron 674.0000011 magnetization 51.2065397 augmentation part 200.7331878 magnetization 35.0903177 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -0.100523 electrons x Angstroem Tr[quadrupol] -14317.965981 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000296 eV added-field ion interaction -0.534710 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98786E+00 rms(broyden)= 0.98784E+00 rms(prec ) = 0.10360E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7587 2.0843 1.2022 1.2022 0.8238 0.5672 0.1066 0.3083 0.3083 0.2253 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.11733203 Ewald energy TEWEN = 355080.32533634 -Hartree energ DENC = -405147.89618308 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.42756604 PAW double counting = 61806.75391722 -60185.86004123 entropy T*S EENTRO = -0.00640228 eigenvalues EBANDS = -2372.46022528 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.64806693 eV energy without entropy = -382.64166465 energy(sigma->0) = -382.64593283 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10819 total energy-change (2. order) :-0.4447696E+01 (-0.1065588E+00) number of electron 674.0000011 magnetization 48.4573760 augmentation part 200.5099957 magnetization 32.8674858 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 -0.031480 electrons x Angstroem Tr[quadrupol] -14319.336531 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000029 eV added-field ion interaction -0.073526 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98042E+00 rms(broyden)= 0.98039E+00 rms(prec ) = 0.10389E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7576 2.2026 1.2833 1.2833 0.9483 0.6159 0.1066 0.3428 0.2906 0.2906 0.2120 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.57878273 Ewald energy TEWEN = 355080.32533634 -Hartree energ DENC = -405197.46094422 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.64553679 PAW double counting = 61854.60695810 -60233.11254861 entropy T*S EENTRO = -0.00740919 eigenvalues EBANDS = -2325.62210862 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.09576337 eV energy without entropy = -387.08835418 energy(sigma->0) = -387.09329364 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10792 total energy-change (2. order) :-0.3524490E+01 (-0.7980339E-01) number of electron 674.0000011 magnetization 46.0676124 augmentation part 200.3387821 magnetization 30.9189641 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 0.026055 electrons x Angstroem Tr[quadrupol] -14320.464326 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000020 eV added-field ion interaction -0.016883 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78083E+00 rms(broyden)= 0.78080E+00 rms(prec ) = 0.88010E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7406 2.1419 1.2673 1.2673 0.9995 0.6230 0.6230 0.1066 0.3157 0.3157 0.2715 0.2147 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.63543464 Ewald energy TEWEN = 355080.32533634 -Hartree energ DENC = -405237.19500433 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.44127842 PAW double counting = 61834.39129655 -60212.29590502 entropy T*S EENTRO = -0.00952995 eigenvalues EBANDS = -2287.86379347 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.62025350 eV energy without entropy = -390.61072355 energy(sigma->0) = -390.61707685 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11083 total energy-change (2. order) :-0.3035448E+01 (-0.8002843E-01) number of electron 674.0000011 magnetization 41.6192749 augmentation part 200.2125740 magnetization 27.0258006 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 -0.060356 electrons x Angstroem Tr[quadrupol] -14321.072411 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000107 eV added-field ion interaction 0.039110 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63197E+00 rms(broyden)= 0.63195E+00 rms(prec ) = 0.65380E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8147 2.2737 2.2737 0.9824 0.9824 0.9364 0.7238 0.1066 0.4119 0.3078 0.3078 0.2564 0.2136 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.69134076 Ewald energy TEWEN = 355080.32533634 -Hartree energ DENC = -405256.30476090 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.52499926 PAW double counting = 61751.59401037 -60128.94284206 entropy T*S EENTRO = -0.01162550 eigenvalues EBANDS = -2270.48279346 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.65570187 eV energy without entropy = -393.64407637 energy(sigma->0) = -393.65182670 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12192 total energy-change (2. order) :-0.5622885E+01 (-0.2032722E+00) number of electron 674.0000011 magnetization 38.9650137 augmentation part 200.1382781 magnetization 25.9986603 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.213240 electrons x Angstroem Tr[quadrupol] -14321.356751 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001330 eV added-field ion interaction -6.860345 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78422E+00 rms(broyden)= 0.78420E+00 rms(prec ) = 0.92022E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8104 2.4828 2.4828 1.0028 1.0028 0.8046 0.8046 0.4643 0.1066 0.3167 0.3167 0.2863 0.2515 0.2129 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.79066223 Ewald energy TEWEN = 355080.32533634 -Hartree energ DENC = -405272.86637290 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.24503777 PAW double counting = 61562.38577666 -59938.23891313 entropy T*S EENTRO = -0.01025566 eigenvalues EBANDS = -2250.86049164 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.27858702 eV energy without entropy = -399.26833136 energy(sigma->0) = -399.27516847 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11378 total energy-change (2. order) :-0.2398331E+01 (-0.8132811E-01) number of electron 674.0000011 magnetization 36.3275890 augmentation part 200.1226875 magnetization 24.4265919 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.223360 electrons x Angstroem Tr[quadrupol] -14321.475917 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001460 eV added-field ion interaction -10.518050 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68688E+00 rms(broyden)= 0.68687E+00 rms(prec ) = 0.78014E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7911 2.5577 2.5577 1.0441 1.0441 0.7905 0.7905 0.4376 0.4376 0.1066 0.2937 0.2937 0.2820 0.2270 0.2121 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.13282855 Ewald energy TEWEN = 355080.32533634 -Hartree energ DENC = -405274.46276101 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.77407047 PAW double counting = 61470.58026060 -59845.58776484 entropy T*S EENTRO = -0.02127227 eigenvalues EBANDS = -2247.36824938 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.67691823 eV energy without entropy = -401.65564596 energy(sigma->0) = -401.66982747 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11459 total energy-change (2. order) :-0.2399346E+01 (-0.6844773E-01) number of electron 674.0000011 magnetization 32.1254323 augmentation part 200.0977177 magnetization 21.4388043 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.189618 electrons x Angstroem Tr[quadrupol] -14321.704648 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001052 eV added-field ion interaction -8.929140 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57728E+00 rms(broyden)= 0.57728E+00 rms(prec ) = 0.60673E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7963 2.6508 2.6508 1.1583 1.1583 0.7105 0.7105 0.5699 0.5699 0.1066 0.3552 0.3165 0.3165 0.2571 0.2133 0.1997 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.72214627 Ewald energy TEWEN = 355080.32533634 -Hartree energ DENC = -405271.80614097 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.99557649 PAW double counting = 61422.54857504 -59797.26343830 entropy T*S EENTRO = -0.01802727 eigenvalues EBANDS = -2252.53092502 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.07626411 eV energy without entropy = -404.05823683 energy(sigma->0) = -404.07025502 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12171 total energy-change (2. order) :-0.3175777E+01 (-0.1103405E+00) number of electron 674.0000011 magnetization 24.5172950 augmentation part 200.0741245 magnetization 15.1546588 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.174354 electrons x Angstroem Tr[quadrupol] -14321.939845 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000889 eV added-field ion interaction -8.210361 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46231E+00 rms(broyden)= 0.46230E+00 rms(prec ) = 0.47809E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0181 5.8897 2.1139 1.4523 1.4523 0.8541 0.8541 0.8025 0.5781 0.5781 0.1066 0.3200 0.3107 0.3107 0.2573 0.2126 0.1967 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.44108728 Ewald energy TEWEN = 355080.32533634 -Hartree energ DENC = -405264.74953984 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.37140812 PAW double counting = 61411.12727331 -59786.39946911 entropy T*S EENTRO = -0.00502493 eigenvalues EBANDS = -2260.31374538 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.25204089 eV energy without entropy = -407.24701596 energy(sigma->0) = -407.25036592 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13662 total energy-change (2. order) :-0.3779303E+01 (-0.2598248E+00) number of electron 674.0000011 magnetization 21.5034031 augmentation part 200.0574222 magnetization 15.4352185 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.162461 electrons x Angstroem Tr[quadrupol] -14322.266477 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000772 eV added-field ion interaction -6.680881 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54792E+00 rms(broyden)= 0.54790E+00 rms(prec ) = 0.56639E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0466 6.8959 2.0774 1.5551 1.5551 0.8980 0.8980 0.7752 0.5959 0.5959 0.1066 0.3267 0.3267 0.2881 0.2659 0.2135 0.2261 0.1924 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.97068448 Ewald energy TEWEN = 355080.32533634 -Hartree energ DENC = -405246.97176015 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.23373654 PAW double counting = 61434.83892106 -59811.65813568 entropy T*S EENTRO = -0.02914742 eigenvalues EBANDS = -2278.69161284 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.03134435 eV energy without entropy = -411.00219693 energy(sigma->0) = -411.02162854 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11292 total energy-change (2. order) :-0.1958952E+01 (-0.3655986E-01) number of electron 674.0000011 magnetization 21.3320081 augmentation part 200.0531300 magnetization 16.7975818 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.149095 electrons x Angstroem Tr[quadrupol] -14322.132699 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000650 eV added-field ion interaction -5.686378 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55596E+00 rms(broyden)= 0.55595E+00 rms(prec ) = 0.57154E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9878 6.8281 2.0732 1.5402 1.5402 0.8919 0.8919 0.7826 0.5942 0.5942 0.1066 0.3273 0.3273 0.2848 0.2717 0.2387 0.2130 0.1938 0.0802 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.96530900 Ewald energy TEWEN = 355080.32533634 -Hartree energ DENC = -405231.33209223 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.31307861 PAW double counting = 61434.38964762 -59811.76623487 entropy T*S EENTRO = -0.02443747 eigenvalues EBANDS = -2294.81153690 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.99029658 eV energy without entropy = -412.96585911 energy(sigma->0) = -412.98215076 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10648 total energy-change (2. order) :-0.4179561E+00 (-0.2455536E-02) number of electron 674.0000011 magnetization 22.4881582 augmentation part 200.0593881 magnetization 18.0454176 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.148768 electrons x Angstroem Tr[quadrupol] -14322.097770 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000647 eV added-field ion interaction -5.673918 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55137E+00 rms(broyden)= 0.55137E+00 rms(prec ) = 0.56648E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9510 6.7177 2.0434 1.5295 1.5295 0.8892 0.8892 0.7830 0.3893 0.5966 0.5966 0.1066 0.3304 0.3304 0.2811 0.2811 0.2473 0.2129 0.1941 0.1206 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.97777265 Ewald energy TEWEN = 355080.32533634 -Hartree energ DENC = -405230.13080344 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.88566905 PAW double counting = 61433.44698082 -59810.85759330 entropy T*S EENTRO = -0.02393242 eigenvalues EBANDS = -2295.98231574 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.40825272 eV energy without entropy = -413.38432030 energy(sigma->0) = -413.40027524 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10344 total energy-change (2. order) : 0.2701277E+00 (-0.2717372E-02) number of electron 674.0000011 magnetization 23.8296751 augmentation part 200.0661280 magnetization 18.6978300 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.152723 electrons x Angstroem Tr[quadrupol] -14322.215330 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000682 eV added-field ion interaction -5.824747 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52058E+00 rms(broyden)= 0.52058E+00 rms(prec ) = 0.53270E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9557 6.5182 2.0301 1.2564 1.5249 1.5249 0.8946 0.8946 0.7718 0.5921 0.5921 0.1066 0.3124 0.3124 0.3257 0.3257 0.2943 0.2586 0.2126 0.1966 0.1699 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.82690842 Ewald energy TEWEN = 355080.32533634 -Hartree energ DENC = -405237.02370807 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.17350423 PAW double counting = 61453.15629950 -59830.52883680 entropy T*S EENTRO = -0.02891128 eigenvalues EBANDS = -2288.98935063 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.13812498 eV energy without entropy = -413.10921370 energy(sigma->0) = -413.12848788 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10850 total energy-change (2. order) : 0.2363222E+00 (-0.3353934E-02) number of electron 674.0000011 magnetization 27.0641258 augmentation part 200.0758069 magnetization 21.0999176 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.155732 electrons x Angstroem Tr[quadrupol] -14322.291406 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000710 eV added-field ion interaction -5.939514 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48207E+00 rms(broyden)= 0.48207E+00 rms(prec ) = 0.49255E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0162 6.6218 2.7421 2.0462 1.5340 1.5340 0.9049 0.9049 0.7686 0.5731 0.5731 0.4867 0.4867 0.1066 0.3251 0.3251 0.2924 0.2924 0.2543 0.2128 0.1954 0.1602 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.71211393 Ewald energy TEWEN = 355080.32533634 -Hartree energ DENC = -405241.96254565 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.43761173 PAW double counting = 61472.65216096 -59850.00128929 entropy T*S EENTRO = -0.02999141 eigenvalues EBANDS = -2283.98583268 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.90180275 eV energy without entropy = -412.87181134 energy(sigma->0) = -412.89180562 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12611 total energy-change (2. order) : 0.4206463E+00 (-0.1023144E-01) number of electron 674.0000011 magnetization 29.6487959 augmentation part 200.1065423 magnetization 21.7566566 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.162902 electrons x Angstroem Tr[quadrupol] -14322.327746 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000776 eV added-field ion interaction -6.212966 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43641E+00 rms(broyden)= 0.43640E+00 rms(prec ) = 0.44473E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1003 6.9057 4.4292 2.0035 1.6246 1.6246 0.9508 0.9508 0.6824 0.6824 0.7251 0.5774 0.5774 0.1066 0.3452 0.3452 0.2998 0.2998 0.2540 0.2540 0.2127 0.1955 0.1588 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.43859550 Ewald energy TEWEN = 355080.32533634 -Hartree energ DENC = -405247.05057667 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.03414218 PAW double counting = 61506.17451108 -59883.53576311 entropy T*S EENTRO = -0.01540880 eigenvalues EBANDS = -2278.80262629 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.48115646 eV energy without entropy = -412.46574766 energy(sigma->0) = -412.47602020 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13258 total energy-change (2. order) :-0.1875214E+00 (-0.9782465E-02) number of electron 674.0000011 magnetization 33.7463706 augmentation part 200.1441647 magnetization 24.7900349 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.168871 electrons x Angstroem Tr[quadrupol] -14322.096410 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000834 eV added-field ion interaction -6.440616 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51822E+00 rms(broyden)= 0.51821E+00 rms(prec ) = 0.53278E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1396 6.6512 6.2106 1.8975 1.7356 1.7356 0.9889 0.9889 0.7222 0.7222 0.6776 0.5997 0.5997 0.1066 0.3508 0.3508 0.3003 0.3003 0.2574 0.2574 0.2128 0.1962 0.1890 0.1599 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.21088793 Ewald energy TEWEN = 355080.32533634 -Hartree energ DENC = -405238.37292064 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.09470524 PAW double counting = 61553.58166062 -59931.48892390 entropy T*S EENTRO = -0.00914507 eigenvalues EBANDS = -2286.96091169 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.66867786 eV energy without entropy = -412.65953279 energy(sigma->0) = -412.66562950 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12829 total energy-change (2. order) : 0.4421286E+00 (-0.9206769E-02) number of electron 674.0000011 magnetization 30.4962959 augmentation part 200.1795879 magnetization 20.4787265 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.179486 electrons x Angstroem Tr[quadrupol] -14321.824297 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000942 eV added-field ion interaction -6.845459 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64326E+00 rms(broyden)= 0.64325E+00 rms(prec ) = 0.65226E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0679 7.1713 4.8180 1.9601 1.6879 1.6879 0.9784 0.9784 0.7367 0.7367 0.6811 0.5914 0.5914 0.3009 0.1066 0.3561 0.3561 0.3022 0.3022 0.2650 0.2556 0.2128 0.1950 0.1989 0.1595 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.80593624 Ewald energy TEWEN = 355080.32533634 -Hartree energ DENC = -405230.32794322 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.81953779 PAW double counting = 61630.90581584 -60009.56114486 entropy T*S EENTRO = -0.00447953 eigenvalues EBANDS = -2294.14024117 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.22654925 eV energy without entropy = -412.22206972 energy(sigma->0) = -412.22505607 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11276 total energy-change (2. order) :-0.7909862E+00 (-0.4642928E-02) number of electron 674.0000011 magnetization 21.6176750 augmentation part 200.1583409 magnetization 12.3656392 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.166195 electrons x Angstroem Tr[quadrupol] -14321.848014 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000808 eV added-field ion interaction -6.338541 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52318E+00 rms(broyden)= 0.52318E+00 rms(prec ) = 0.53087E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1299 10.0265 2.1064 2.1064 1.9532 1.7531 1.7531 0.9688 0.9688 0.8609 0.8609 0.5659 0.5659 0.5434 0.5434 0.1066 0.3535 0.3240 0.3037 0.3037 0.2649 0.2549 0.2127 0.1955 0.1929 0.1592 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.31298849 Ewald energy TEWEN = 355080.32533634 -Hartree energ DENC = -405228.10450237 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.83922501 PAW double counting = 61579.09143755 -59957.40146560 entropy T*S EENTRO = -0.00907883 eigenvalues EBANDS = -2297.02210935 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.01753544 eV energy without entropy = -413.00845661 energy(sigma->0) = -413.01450916 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15335 total energy-change (2. order) :-0.9273510E+00 (-0.4905865E-01) number of electron 674.0000011 magnetization 15.4307723 augmentation part 200.1313395 magnetization 9.5977921 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.111199 electrons x Angstroem Tr[quadrupol] -14321.273963 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000362 eV added-field ion interaction -4.241044 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48169E+00 rms(broyden)= 0.48166E+00 rms(prec ) = 0.49010E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2341 12.7276 2.4047 2.4047 1.9761 1.7785 1.7785 0.9823 0.9823 0.8861 0.8861 0.5521 0.5521 0.5343 0.5343 0.4715 0.1066 0.3303 0.3303 0.2979 0.2979 0.2568 0.2568 0.2127 0.1955 0.1908 0.1592 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.41093154 Ewald energy TEWEN = 355080.32533634 -Hartree energ DENC = -405195.17959280 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.47380793 PAW double counting = 61475.66090911 -59853.77113455 entropy T*S EENTRO = -0.03042298 eigenvalues EBANDS = -2331.78535431 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.94488640 eV energy without entropy = -413.91446342 energy(sigma->0) = -413.93474540 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14165 total energy-change (2. order) :-0.5706947E+00 (-0.1801369E-01) number of electron 674.0000011 magnetization 7.3247991 augmentation part 200.1180512 magnetization 4.4278612 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.072265 electrons x Angstroem Tr[quadrupol] -14320.526192 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000153 eV added-field ion interaction -2.109295 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53341E+00 rms(broyden)= 0.53339E+00 rms(prec ) = 0.53703E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3385 16.1399 2.5072 2.5072 2.0095 1.7217 1.7217 1.0458 1.0458 0.8397 0.8397 0.6141 0.6141 0.5250 0.5250 0.5372 0.1066 0.3414 0.3414 0.2995 0.2995 0.2853 0.2614 0.2531 0.2127 0.1955 0.1905 0.1592 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.54289002 Ewald energy TEWEN = 355080.32533634 -Hartree energ DENC = -405162.81630852 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.58730781 PAW double counting = 61427.35962295 -59805.61531563 entropy T*S EENTRO = -0.00984214 eigenvalues EBANDS = -2365.83990528 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.51558112 eV energy without entropy = -414.50573897 energy(sigma->0) = -414.51230040 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14151 total energy-change (2. order) :-0.7382661E+00 (-0.2064240E-01) number of electron 674.0000011 magnetization 5.8788914 augmentation part 200.1413380 magnetization 4.6912981 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.037184 electrons x Angstroem Tr[quadrupol] -14319.778730 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000040 eV added-field ion interaction -0.974398 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28585E+00 rms(broyden)= 0.28583E+00 rms(prec ) = 0.29292E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3090 16.5539 2.5158 2.5158 2.0149 1.7007 1.7007 1.0580 1.0580 0.8293 0.8293 0.6142 0.6142 0.5201 0.5201 0.4992 0.1066 0.3358 0.3358 0.2908 0.2908 0.2714 0.2714 0.2483 0.2128 0.1592 0.1905 0.1961 0.1999 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.67789907 Ewald energy TEWEN = 355080.32533634 -Hartree energ DENC = -405130.57602756 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.61762879 PAW double counting = 61363.72454986 -59742.02564076 entropy T*S EENTRO = 0.01541589 eigenvalues EBANDS = -2398.96364219 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.25384724 eV energy without entropy = -415.26926313 energy(sigma->0) = -415.25898587 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10445 total energy-change (2. order) :-0.4464727E+00 (-0.1181931E-02) number of electron 674.0000011 magnetization 6.1019182 augmentation part 200.1490010 magnetization 5.1031231 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.031220 electrons x Angstroem Tr[quadrupol] -14319.617073 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000029 eV added-field ion interaction -0.818125 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22785E+00 rms(broyden)= 0.22785E+00 rms(prec ) = 0.23316E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2810 16.4275 2.5500 2.5500 2.0068 1.7046 1.7046 1.0628 1.0628 0.8158 0.8158 0.6166 0.6166 0.5308 0.5308 0.3953 0.3953 0.4549 0.1066 0.3338 0.3338 0.2952 0.2952 0.2739 0.2602 0.2515 0.2127 0.1955 0.1904 0.1592 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.83418440 Ewald energy TEWEN = 355080.32533634 -Hartree energ DENC = -405123.56778723 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.13129711 PAW double counting = 61355.36234584 -59733.65811346 entropy T*S EENTRO = 0.01025463 eigenvalues EBANDS = -2406.08847090 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.70031996 eV energy without entropy = -415.71057459 energy(sigma->0) = -415.70373817 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10285 total energy-change (2. order) :-0.5007783E-01 (-0.3903409E-03) number of electron 674.0000011 magnetization 6.2405179 augmentation part 200.1533477 magnetization 5.2406676 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.028926 electrons x Angstroem Tr[quadrupol] -14319.546839 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000024 eV added-field ion interaction -0.499078 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22441E+00 rms(broyden)= 0.22441E+00 rms(prec ) = 0.22993E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3085 16.9893 2.6919 2.6919 1.8574 1.8032 1.8032 1.1141 1.1141 0.8121 0.8121 0.7334 0.7334 0.6369 0.6369 0.5872 0.5872 0.5066 0.1066 0.3423 0.3423 0.3019 0.3019 0.2918 0.2584 0.2546 0.2127 0.1592 0.1955 0.1906 0.1878 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.15323529 Ewald energy TEWEN = 355080.32533634 -Hartree energ DENC = -405120.65071484 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.07743459 PAW double counting = 61364.62498458 -59742.95742444 entropy T*S EENTRO = 0.01087726 eigenvalues EBANDS = -2409.28475989 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.75039779 eV energy without entropy = -415.76127504 energy(sigma->0) = -415.75402354 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11914 total energy-change (2. order) :-0.2150429E+00 (-0.1502510E-02) number of electron 674.0000011 magnetization 3.5929718 augmentation part 200.1722627 magnetization 2.6204133 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.020582 electrons x Angstroem Tr[quadrupol] -14319.025805 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000012 eV added-field ion interaction -0.293708 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20172E+00 rms(broyden)= 0.20172E+00 rms(prec ) = 0.21047E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3844 19.7060 2.5058 2.5058 2.1309 2.1309 1.3945 1.3945 1.4764 0.9169 0.9169 0.6637 0.6637 0.5977 0.5977 0.6313 0.6043 0.6043 0.1066 0.3725 0.3474 0.3208 0.3031 0.3031 0.2778 0.2553 0.2553 0.2127 0.1955 0.1592 0.1905 0.1751 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.35861743 Ewald energy TEWEN = 355080.32533634 -Hartree energ DENC = -405103.14598314 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.77642063 PAW double counting = 61404.89293449 -59783.54335083 entropy T*S EENTRO = 0.01047006 eigenvalues EBANDS = -2426.59051897 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.96544067 eV energy without entropy = -415.97591073 energy(sigma->0) = -415.96893069 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13669 total energy-change (2. order) :-0.2878933E+00 (-0.4021728E-02) number of electron 674.0000011 magnetization 1.0648960 augmentation part 200.2338662 magnetization 0.6070763 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.013473 electrons x Angstroem Tr[quadrupol] -14317.904281 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000005 eV added-field ion interaction 0.111863 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12535E+00 rms(broyden)= 0.12535E+00 rms(prec ) = 0.13788E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4321 21.8263 2.2915 2.2915 2.3015 2.3015 1.5245 1.5245 1.4189 0.9544 0.9544 0.6884 0.6884 0.7056 0.6046 0.6046 0.5928 0.5928 0.5507 0.1066 0.3459 0.3459 0.3025 0.3025 0.3067 0.2637 0.2547 0.2513 0.2127 0.1955 0.1905 0.1592 0.1740 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.76419584 Ewald energy TEWEN = 355080.32533634 -Hartree energ DENC = -405062.89856331 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.21994676 PAW double counting = 61443.58388160 -59822.81694600 entropy T*S EENTRO = 0.00208559 eigenvalues EBANDS = -2466.38390409 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.25333395 eV energy without entropy = -416.25541954 energy(sigma->0) = -416.25402915 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12889 total energy-change (2. order) :-0.1157347E+00 (-0.2369591E-02) number of electron 674.0000011 magnetization 0.5832628 augmentation part 200.2611848 magnetization 0.6604638 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.061852 electrons x Angstroem Tr[quadrupol] -14317.334176 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000112 eV added-field ion interaction 2.728083 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11705E+00 rms(broyden)= 0.11704E+00 rms(prec ) = 0.11941E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4121 22.0553 2.2862 2.2862 2.3604 2.3604 1.5038 1.5038 1.4607 0.9787 0.9787 0.7265 0.7265 0.7457 0.6083 0.6083 0.5618 0.5618 0.5683 0.1066 0.3587 0.3429 0.3227 0.3012 0.3012 0.2715 0.2715 0.2550 0.2550 0.2127 0.1955 0.1906 0.1592 0.1736 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.38030901 Ewald energy TEWEN = 355080.32533634 -Hartree energ DENC = -405038.93311755 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.97234399 PAW double counting = 61436.43231187 -59815.69387748 entropy T*S EENTRO = 0.00099893 eigenvalues EBANDS = -2492.80400711 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.36906868 eV energy without entropy = -416.37006761 energy(sigma->0) = -416.36940166 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11117 total energy-change (2. order) :-0.1672747E+00 (-0.7403411E-03) number of electron 674.0000011 magnetization 0.6701828 augmentation part 200.2584606 magnetization 0.8628519 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.078596 electrons x Angstroem Tr[quadrupol] -14317.039606 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000181 eV added-field ion interaction 4.639124 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10150E+00 rms(broyden)= 0.10150E+00 rms(prec ) = 0.10383E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4016 22.2170 2.4346 2.4346 2.2945 2.2945 1.5521 1.4585 1.4585 0.9950 0.9950 0.7734 0.7734 0.8039 0.6227 0.6227 0.5593 0.5593 0.5376 0.5376 0.1066 0.3601 0.3601 0.3037 0.3037 0.3135 0.2963 0.2591 0.2551 0.2127 0.2420 0.1955 0.1592 0.1905 0.1737 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.29128089 Ewald energy TEWEN = 355080.32533634 -Hartree energ DENC = -405027.87893714 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.78302469 PAW double counting = 61437.90768621 -59817.03921232 entropy T*S EENTRO = 0.00119493 eigenvalues EBANDS = -2505.87735034 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.53634343 eV energy without entropy = -416.53753836 energy(sigma->0) = -416.53674174 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11401 total energy-change (2. order) :-0.1247890E+00 (-0.9063368E-03) number of electron 674.0000011 magnetization 0.4901275 augmentation part 200.2497316 magnetization 0.6749388 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.078700 electrons x Angstroem Tr[quadrupol] -14316.733130 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000181 eV added-field ion interaction 5.114874 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89057E-01 rms(broyden)= 0.89055E-01 rms(prec ) = 0.93199E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4211 22.8591 2.6807 2.6807 2.2976 2.2976 1.9497 1.3535 1.3535 1.1872 0.9319 0.9319 0.7793 0.7793 0.5918 0.5918 0.6268 0.6268 0.6302 0.6302 0.1066 0.3889 0.3532 0.3253 0.3023 0.3023 0.3008 0.2608 0.2533 0.2533 0.2127 0.1592 0.1955 0.1905 0.1736 0.1811 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.76703004 Ewald energy TEWEN = 355080.32533634 -Hartree energ DENC = -405019.40406600 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.66101616 PAW double counting = 61440.24242378 -59819.21102489 entropy T*S EENTRO = 0.00059910 eigenvalues EBANDS = -2514.99308027 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.66113244 eV energy without entropy = -416.66173154 energy(sigma->0) = -416.66133214 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12471 total energy-change (2. order) :-0.1256346E+00 (-0.2041784E-02) number of electron 674.0000011 magnetization 0.2994142 augmentation part 200.2336625 magnetization 0.5118903 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.070749 electrons x Angstroem Tr[quadrupol] -14316.186705 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000146 eV added-field ion interaction 4.598100 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71335E-01 rms(broyden)= 0.71334E-01 rms(prec ) = 0.75380E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4101 23.2200 2.6975 2.6975 2.2996 2.2996 2.1707 1.3333 1.3333 1.2679 0.9527 0.9527 0.7418 0.7418 0.5958 0.5958 0.6361 0.6361 0.6187 0.6187 0.4675 0.1066 0.3518 0.3322 0.3322 0.3023 0.3023 0.2907 0.2613 0.2535 0.2503 0.2127 0.1955 0.1905 0.1592 0.1739 0.1701 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.25029112 Ewald energy TEWEN = 355080.32533634 -Hartree energ DENC = -405004.93783332 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.53682985 PAW double counting = 61431.05611676 -59809.66321001 entropy T*S EENTRO = 0.00052201 eigenvalues EBANDS = -2529.30545306 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.78676700 eV energy without entropy = -416.78728901 energy(sigma->0) = -416.78694100 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11073 total energy-change (2. order) :-0.7250964E-01 (-0.4950171E-03) number of electron 674.0000011 magnetization 0.0351518 augmentation part 200.2288071 magnetization 0.2628224 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.073059 electrons x Angstroem Tr[quadrupol] -14316.021428 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000156 eV added-field ion interaction 4.748267 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54692E-01 rms(broyden)= 0.54691E-01 rms(prec ) = 0.56238E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4201 23.5346 3.0718 2.3098 2.3098 2.4400 2.4400 1.4640 1.3286 1.3286 0.9940 0.9940 0.7516 0.7516 0.5934 0.5934 0.7348 0.7348 0.6450 0.6450 0.6547 0.1066 0.3926 0.3561 0.3196 0.3196 0.3012 0.3012 0.2699 0.2586 0.2536 0.2127 0.2443 0.1955 0.1905 0.1592 0.1739 0.1681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.40044883 Ewald energy TEWEN = 355080.32533634 -Hartree energ DENC = -404999.92555547 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.46823298 PAW double counting = 61419.44736205 -59797.88144992 entropy T*S EENTRO = 0.00039714 eigenvalues EBANDS = -2534.64468191 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.85927663 eV energy without entropy = -416.85967377 energy(sigma->0) = -416.85940901 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11864 total energy-change (2. order) :-0.9566826E-01 (-0.9758591E-03) number of electron 674.0000011 magnetization 0.1263285 augmentation part 200.2242826 magnetization 0.3488566 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.073336 electrons x Angstroem Tr[quadrupol] -14315.732517 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000157 eV added-field ion interaction 4.547475 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67127E-01 rms(broyden)= 0.67126E-01 rms(prec ) = 0.79199E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4189 23.5529 4.0120 2.3095 2.3095 2.2027 2.2027 1.7682 1.3566 1.3566 0.9940 0.9940 0.7926 0.7926 0.7484 0.6818 0.6818 0.6555 0.6555 0.5946 0.5946 0.4744 0.1066 0.3760 0.3448 0.3350 0.3020 0.3020 0.3014 0.2673 0.2559 0.2547 0.2127 0.2423 0.1955 0.1905 0.1592 0.1738 0.1679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.19965516 Ewald energy TEWEN = 355080.32533634 -Hartree energ DENC = -404991.17583884 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.36619767 PAW double counting = 61408.37346341 -59786.66583516 entropy T*S EENTRO = 0.00079622 eigenvalues EBANDS = -2543.32935300 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.95494489 eV energy without entropy = -416.95574111 energy(sigma->0) = -416.95521030 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11991 total energy-change (2. order) :-0.3215100E-01 (-0.9630317E-03) number of electron 674.0000011 magnetization 0.0746365 augmentation part 200.2250016 magnetization 0.2368293 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.061777 electrons x Angstroem Tr[quadrupol] -14315.384442 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000112 eV added-field ion interaction 3.646369 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46297E-01 rms(broyden)= 0.46297E-01 rms(prec ) = 0.51943E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4357 23.6042 4.7844 2.3050 2.3050 2.3186 2.3186 1.9909 1.3146 1.3146 1.0429 1.0429 0.9301 0.9301 0.7885 0.6977 0.6977 0.5966 0.5966 0.6233 0.6233 0.6301 0.1066 0.3983 0.3521 0.3310 0.3310 0.3020 0.3020 0.2987 0.2653 0.2561 0.2536 0.2127 0.2416 0.1955 0.1905 0.1592 0.1739 0.1679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.29859496 Ewald energy TEWEN = 355080.32533634 -Hartree energ DENC = -404981.77230461 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.30399175 PAW double counting = 61415.54391412 -59793.89636108 entropy T*S EENTRO = 0.00008525 eigenvalues EBANDS = -2551.74098594 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.98709589 eV energy without entropy = -416.98718114 energy(sigma->0) = -416.98712431 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12347 total energy-change (2. order) :-0.6570037E-01 (-0.1130769E-02) number of electron 674.0000011 magnetization 0.0094976 augmentation part 200.2273032 magnetization 0.1188790 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.034819 electrons x Angstroem Tr[quadrupol] -14315.008519 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000035 eV added-field ion interaction 1.847429 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34625E-01 rms(broyden)= 0.34622E-01 rms(prec ) = 0.40145E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4403 23.6557 5.3256 2.5405 2.5405 2.3038 2.3038 2.0077 1.2916 1.2916 1.1388 1.1388 0.9442 0.9442 0.8247 0.7089 0.7089 0.5944 0.5944 0.6158 0.6158 0.6219 0.1066 0.3896 0.3896 0.3668 0.3229 0.3229 0.3014 0.3014 0.2865 0.2652 0.2548 0.2548 0.2127 0.2401 0.1955 0.1905 0.1592 0.1738 0.1679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.49973156 Ewald energy TEWEN = 355080.32533634 -Hartree energ DENC = -404972.38483922 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.21558873 PAW double counting = 61419.34203211 -59797.77936235 entropy T*S EENTRO = -0.00026311 eigenvalues EBANDS = -2559.22165363 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.05279626 eV energy without entropy = -417.05253315 energy(sigma->0) = -417.05270856 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11537 total energy-change (2. order) :-0.3488541E-01 (-0.4840206E-03) number of electron 674.0000011 magnetization 0.0074600 augmentation part 200.2280383 magnetization 0.0800479 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.020722 electrons x Angstroem Tr[quadrupol] -14314.858236 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000013 eV added-field ion interaction 1.037620 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22693E-01 rms(broyden)= 0.22693E-01 rms(prec ) = 0.26913E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4645 23.6048 6.9269 2.3020 2.3020 2.5129 2.5129 1.9010 1.2883 1.2883 1.3338 1.3338 0.9620 0.9620 0.7416 0.7416 0.7959 0.5938 0.5938 0.6254 0.6254 0.5918 0.5918 0.4666 0.1066 0.3713 0.3397 0.3397 0.3023 0.3023 0.2982 0.2766 0.2127 0.2611 0.2556 0.2523 0.2408 0.1955 0.1905 0.1592 0.1738 0.1679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.68994553 Ewald energy TEWEN = 355080.32533634 -Hartree energ DENC = -404968.64182939 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.18764756 PAW double counting = 61413.95475637 -59792.37045871 entropy T*S EENTRO = 0.00008888 eigenvalues EBANDS = -2562.18380156 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.08768167 eV energy without entropy = -417.08777055 energy(sigma->0) = -417.08771129 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11202 total energy-change (2. order) :-0.6294342E-01 (-0.2453821E-03) number of electron 674.0000011 magnetization 0.0897542 augmentation part 200.2272723 magnetization 0.1331511 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.012757 electrons x Angstroem Tr[quadrupol] -14314.748603 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000005 eV added-field ion interaction 0.600709 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25466E-01 rms(broyden)= 0.25465E-01 rms(prec ) = 0.26576E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4956 23.4723 9.0076 2.2998 2.2998 2.4472 2.4472 2.1808 1.5083 1.3031 1.3031 1.2298 0.9629 0.9629 0.7850 0.7850 0.5940 0.5940 0.7000 0.6705 0.6705 0.6360 0.6360 0.5300 0.1066 0.3912 0.3518 0.3328 0.3328 0.3020 0.3020 0.3011 0.2127 0.2673 0.2589 0.2542 0.2484 0.2393 0.1955 0.1905 0.1592 0.1738 0.1679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.25304216 Ewald energy TEWEN = 355080.32533634 -Hartree energ DENC = -404965.93457193 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.13251484 PAW double counting = 61412.37519051 -59790.77015639 entropy T*S EENTRO = 0.00017967 eigenvalues EBANDS = -2564.48279360 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.15062509 eV energy without entropy = -417.15080476 energy(sigma->0) = -417.15068498 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11279 total energy-change (2. order) :-0.1054859E+00 (-0.1784295E-03) number of electron 674.0000011 magnetization 0.0532186 augmentation part 200.2303311 magnetization 0.0669762 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.005038 electrons x Angstroem Tr[quadrupol] -14314.607996 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction 0.222208 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12685E-01 rms(broyden)= 0.12684E-01 rms(prec ) = 0.13217E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5158 23.5157 10.2753 2.6260 2.6260 2.2995 2.2995 2.3503 1.3151 1.3151 1.2187 1.2187 0.9438 0.9438 0.9315 0.9315 0.7268 0.7268 0.5949 0.5949 0.6906 0.6359 0.6359 0.5651 0.4416 0.1066 0.3846 0.3437 0.3437 0.3023 0.3023 0.3089 0.3007 0.2127 0.2676 0.2569 0.2543 0.2468 0.2397 0.1955 0.1905 0.1592 0.1738 0.1679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.87454484 Ewald energy TEWEN = 355080.32533634 -Hartree energ DENC = -404962.00071308 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.01326909 PAW double counting = 61421.86859043 -59800.35858504 entropy T*S EENTRO = -0.00006731 eigenvalues EBANDS = -2567.92911954 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.25611097 eV energy without entropy = -417.25604365 energy(sigma->0) = -417.25608853 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10622 total energy-change (2. order) :-0.5116278E-01 (-0.4427405E-04) number of electron 674.0000011 magnetization 0.0233224 augmentation part 200.2348387 magnetization 0.0351918 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.000480 electrons x Angstroem Tr[quadrupol] -14314.560008 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.019733 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10901E-01 rms(broyden)= 0.10900E-01 rms(prec ) = 0.12532E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5173 23.5474 10.9158 2.7211 2.7211 2.3970 2.2998 2.2998 1.3151 1.3151 1.2777 1.2777 1.1283 0.9503 0.9503 0.7433 0.7433 0.7766 0.7334 0.5946 0.5946 0.6336 0.6336 0.5450 0.4605 0.4605 0.1066 0.3585 0.3585 0.3196 0.3196 0.3014 0.3014 0.2951 0.2127 0.2669 0.2573 0.2541 0.2466 0.2391 0.1955 0.1905 0.1592 0.1738 0.1679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.63260477 Ewald energy TEWEN = 355080.32533634 -Hartree energ DENC = -404960.47971662 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.95046818 PAW double counting = 61427.45925386 -59806.03792089 entropy T*S EENTRO = -0.00022154 eigenvalues EBANDS = -2569.10771116 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.30727375 eV energy without entropy = -417.30705221 energy(sigma->0) = -417.30719990 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10379 total energy-change (2. order) :-0.1336120E-01 (-0.1881348E-04) number of electron 674.0000011 magnetization -0.0009501 augmentation part 200.2372075 magnetization 0.0078189 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.005760 electrons x Angstroem Tr[quadrupol] -14314.559996 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction -0.219667 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10685E-01 rms(broyden)= 0.10684E-01 rms(prec ) = 0.12254E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5498 23.3368 11.2262 2.1511 2.1511 2.5845 2.5845 1.9419 1.1767 1.1767 1.1690 1.1690 0.6198 0.6198 0.7490 0.7490 0.6635 0.6635 0.6859 0.6859 0.6003 0.4744 0.1193 0.3899 0.3713 0.3555 0.1590 0.1679 0.1740 0.1905 0.1954 0.2127 0.3278 0.3123 0.2979 0.2391 0.2768 0.2455 0.2542 0.2566 0.2669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.43267006 Ewald energy TEWEN = 355080.32533634 -Hartree energ DENC = -404960.53099664 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.93605755 PAW double counting = 61428.73626041 -59807.34514032 entropy T*S EENTRO = -0.00024640 eigenvalues EBANDS = -2568.82520927 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.32063495 eV energy without entropy = -417.32038855 energy(sigma->0) = -417.32055282 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10391 total energy-change (2. order) :-0.2503363E-02 (-0.1360750E-04) number of electron 674.0000011 magnetization -0.0026521 augmentation part 200.2343559 magnetization 0.0025628 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.013805 electrons x Angstroem Tr[quadrupol] -14314.611400 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000006 eV added-field ion interaction -0.485307 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51408E-02 rms(broyden)= 0.51403E-02 rms(prec ) = 0.61833E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5455 23.3767 11.6930 2.1441 2.1441 2.4530 2.4530 2.3966 1.4129 1.2518 1.2518 0.8757 0.8757 0.6056 0.6056 0.6851 0.6851 0.6943 0.6943 0.6837 0.6288 0.4843 0.4843 0.1186 0.3831 0.3647 0.3569 0.1590 0.1679 0.1740 0.1905 0.1954 0.2127 0.3226 0.3123 0.2979 0.2388 0.2447 0.2540 0.2566 0.2650 0.2709 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.16702540 Ewald energy TEWEN = 355080.32533634 -Hartree energ DENC = -404962.62202130 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.95260442 PAW double counting = 61424.11059425 -59802.65454152 entropy T*S EENTRO = -0.00012699 eigenvalues EBANDS = -2566.55264222 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.32313832 eV energy without entropy = -417.32301132 energy(sigma->0) = -417.32309599 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8229 total energy-change (2. order) :-0.2704459E-02 (-0.4268753E-05) number of electron 674.0000011 magnetization -0.0270552 augmentation part 200.2339254 magnetization -0.0230384 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.016983 electrons x Angstroem Tr[quadrupol] -14314.625726 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000008 eV added-field ion interaction -0.546376 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41974E-02 rms(broyden)= 0.41972E-02 rms(prec ) = 0.54893E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5351 23.4324 11.8709 2.1471 2.1471 2.5500 2.5500 2.3946 1.4336 1.2978 1.2978 0.9139 0.9139 0.6026 0.6026 0.7167 0.7167 0.6814 0.6814 0.6639 0.6639 0.5889 0.4830 0.1186 0.3920 0.3714 0.3579 0.3385 0.1590 0.1679 0.1740 0.1905 0.1954 0.2127 0.3172 0.3086 0.2968 0.2390 0.2443 0.2550 0.2550 0.2620 0.2684 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.10595280 Ewald energy TEWEN = 355080.32533634 -Hartree energ DENC = -404963.12890495 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.95240704 PAW double counting = 61424.08398698 -59802.62671199 entropy T*S EENTRO = -0.00017059 eigenvalues EBANDS = -2565.98837172 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.32584278 eV energy without entropy = -417.32567218 energy(sigma->0) = -417.32578591 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7438 total energy-change (2. order) :-0.1534693E-02 (-0.2501863E-05) number of electron 674.0000011 magnetization -0.0265111 augmentation part 200.2338530 magnetization -0.0178883 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.018494 electrons x Angstroem Tr[quadrupol] -14314.634860 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000010 eV added-field ion interaction -0.594987 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34138E-02 rms(broyden)= 0.34136E-02 rms(prec ) = 0.38839E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5183 23.4262 11.9539 2.1403 2.1403 2.6418 2.6418 2.3309 1.2220 1.2220 1.2730 1.0941 1.0941 0.6101 0.6101 0.7454 0.7454 0.6615 0.6615 0.7110 0.7110 0.6134 0.5054 0.4725 0.1139 0.3841 0.3589 0.3589 0.1590 0.3285 0.1679 0.1740 0.3126 0.1905 0.1953 0.2127 0.2963 0.2899 0.2676 0.2386 0.2444 0.2583 0.2556 0.2524 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.05734042 Ewald energy TEWEN = 355080.32533634 -Hartree energ DENC = -404963.51143976 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.95191389 PAW double counting = 61423.79923750 -59802.34390095 entropy T*S EENTRO = -0.00014013 eigenvalues EBANDS = -2565.55635809 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.32737747 eV energy without entropy = -417.32723734 energy(sigma->0) = -417.32733076 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6858 total energy-change (2. order) :-0.7344394E-03 (-0.1194164E-05) number of electron 674.0000011 magnetization -0.0054995 augmentation part 200.2339547 magnetization 0.0028755 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.020637 electrons x Angstroem Tr[quadrupol] -14314.648455 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000012 eV added-field ion interaction -0.602363 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28243E-02 rms(broyden)= 0.28241E-02 rms(prec ) = 0.31698E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5051 23.3910 12.0145 2.1177 2.1177 2.6465 2.6465 2.3420 1.4659 1.4659 1.2125 1.2125 0.8514 0.8514 0.6185 0.6185 0.7485 0.7485 0.7613 0.6622 0.6622 0.6210 0.5594 0.4851 0.1140 0.3833 0.3735 0.3629 0.3520 0.1590 0.1679 0.1740 0.3198 0.3130 0.1905 0.1954 0.2127 0.2977 0.2757 0.2669 0.2388 0.2438 0.2560 0.2550 0.2507 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.04996214 Ewald energy TEWEN = 355080.32533634 -Hartree energ DENC = -404963.94431955 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.95261834 PAW double counting = 61423.76701054 -59802.31480157 entropy T*S EENTRO = -0.00013412 eigenvalues EBANDS = -2565.11441734 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.32811191 eV energy without entropy = -417.32797779 energy(sigma->0) = -417.32806720 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6695 total energy-change (2. order) :-0.5340613E-03 (-0.9664323E-06) number of electron 674.0000011 magnetization 0.0051472 augmentation part 200.2337898 magnetization 0.0089078 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.023296 electrons x Angstroem Tr[quadrupol] -14314.666721 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000016 eV added-field ion interaction -0.610458 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17740E-02 rms(broyden)= 0.17737E-02 rms(prec ) = 0.22543E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4618 18.9337 12.0953 1.9779 1.9779 2.7704 2.2839 2.2839 1.9585 1.0854 0.9661 0.9661 0.7121 0.7121 0.8449 0.7385 0.5524 0.5524 0.6204 0.6204 0.5190 0.4545 0.1284 0.3920 0.3689 0.3450 0.3307 0.1589 0.1679 0.1739 0.1906 0.1951 0.3144 0.2987 0.2706 0.2680 0.2582 0.2551 0.2390 0.2421 0.2476 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.04186368 Ewald energy TEWEN = 355080.32533634 -Hartree energ DENC = -404964.60892393 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.95479621 PAW double counting = 61423.77348115 -59802.32304967 entropy T*S EENTRO = -0.00013942 eigenvalues EBANDS = -2564.44264365 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.32864597 eV energy without entropy = -417.32850655 energy(sigma->0) = -417.32859950 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6566 total energy-change (2. order) :-0.4704443E-03 (-0.6731602E-06) number of electron 674.0000011 magnetization -0.0021202 augmentation part 200.2332093 magnetization -0.0010799 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.025313 electrons x Angstroem Tr[quadrupol] -14314.684783 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000019 eV added-field ion interaction -0.587799 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16790E-02 rms(broyden)= 0.16787E-02 rms(prec ) = 0.22177E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4583 18.9458 12.0966 3.0624 1.9547 1.9547 2.5350 2.2367 2.0591 1.2299 0.9510 0.9510 1.0076 0.7121 0.7121 0.7205 0.7127 0.5628 0.5628 0.5864 0.5191 0.4984 0.1291 0.3892 0.3892 0.3710 0.1589 0.1679 0.1739 0.1950 0.1905 0.3358 0.3299 0.3101 0.2981 0.2712 0.2668 0.2578 0.2549 0.2390 0.2419 0.2469 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.06452018 Ewald energy TEWEN = 355080.32533634 -Hartree energ DENC = -404965.27041262 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.95730556 PAW double counting = 61423.39872264 -59801.94465259 entropy T*S EENTRO = -0.00015039 eigenvalues EBANDS = -2563.81041885 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.32911641 eV energy without entropy = -417.32896603 energy(sigma->0) = -417.32906628 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6522 total energy-change (2. order) :-0.6783554E-03 (-0.6687928E-06) number of electron 674.0000011 magnetization -0.0107331 augmentation part 200.2330657 magnetization -0.0088334 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.026618 electrons x Angstroem Tr[quadrupol] -14314.708491 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000021 eV added-field ion interaction -0.379845 eV (added to PSCEN) Broyden mixing: rms(total) = 0.93543E-03 rms(broyden)= 0.93493E-03 rms(prec ) = 0.10432E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4724 19.4773 12.0422 3.6206 2.6137 1.8883 1.8883 2.1938 1.9743 1.5207 1.1142 1.1142 0.9761 0.7183 0.7183 0.7428 0.7428 0.5724 0.5724 0.6681 0.5681 0.5078 0.4293 0.1274 0.4029 0.3726 0.3565 0.1587 0.3331 0.1679 0.1738 0.1946 0.1905 0.3210 0.3026 0.2965 0.2710 0.2667 0.2583 0.2550 0.2389 0.2419 0.2468 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.27247219 Ewald energy TEWEN = 355080.32533634 -Hartree energ DENC = -404965.80549685 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.95857669 PAW double counting = 61423.10815420 -59801.65490734 entropy T*S EENTRO = -0.00014734 eigenvalues EBANDS = -2563.48441598 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.32979477 eV energy without entropy = -417.32964743 energy(sigma->0) = -417.32974566 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6529 total energy-change (2. order) :-0.5582376E-03 (-0.5768482E-06) number of electron 674.0000011 magnetization -0.0065293 augmentation part 200.2330799 magnetization -0.0027847 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.030079 electrons x Angstroem Tr[quadrupol] -14314.657941 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000026 eV added-field ion interaction -1.506176 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23422E-02 rms(broyden)= 0.23420E-02 rms(prec ) = 0.32690E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4798 19.5812 12.0535 4.2596 2.0024 2.0024 2.6342 2.3510 1.8551 1.8551 1.0415 1.0415 0.7101 0.7101 0.8982 0.8070 0.8070 0.5800 0.5800 0.6633 0.6254 0.5622 0.5047 0.0834 0.3937 0.3937 0.3738 0.1591 0.1679 0.1738 0.1952 0.1905 0.3476 0.3331 0.3167 0.3024 0.2953 0.2710 0.2670 0.2602 0.2551 0.2468 0.2386 0.2418 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.14613527 Ewald energy TEWEN = 355080.32533634 -Hartree energ DENC = -404966.12405307 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.95913813 PAW double counting = 61422.91904959 -59801.46722903 entropy T*S EENTRO = -0.00014988 eigenvalues EBANDS = -2562.03921367 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.33035301 eV energy without entropy = -417.33020312 energy(sigma->0) = -417.33030305 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4744 total energy-change (2. order) :-0.2831684E-03 (-0.2348296E-06) number of electron 674.0000011 magnetization -0.0014453 augmentation part 200.2330474 magnetization 0.0011557 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.032142 electrons x Angstroem Tr[quadrupol] -14314.636700 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000030 eV added-field ion interaction -2.088963 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20758E-02 rms(broyden)= 0.20756E-02 rms(prec ) = 0.30009E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4713 19.5461 12.1114 4.6301 2.0358 2.0358 2.6337 2.3186 1.9219 1.9219 0.9344 0.9344 0.9691 0.9691 0.7197 0.7197 0.8088 0.5966 0.5966 0.6732 0.6732 0.5631 0.5100 0.0853 0.4263 0.3912 0.3912 0.3770 0.1590 0.1679 0.1738 0.1953 0.1905 0.3374 0.3338 0.3150 0.2987 0.2927 0.2708 0.2670 0.2602 0.2550 0.2386 0.2416 0.2468 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.56334413 Ewald energy TEWEN = 355080.32533634 -Hartree energ DENC = -404966.33191094 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.95962428 PAW double counting = 61422.86497828 -59801.41372032 entropy T*S EENTRO = -0.00014691 eigenvalues EBANDS = -2561.24877433 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.33063618 eV energy without entropy = -417.33048926 energy(sigma->0) = -417.33058720 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4150 total energy-change (2. order) :-0.9749263E-04 (-0.9180848E-07) number of electron 674.0000011 magnetization -0.0048061 augmentation part 200.2330035 magnetization -0.0035764 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.032563 electrons x Angstroem Tr[quadrupol] -14314.629464 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000031 eV added-field ion interaction -2.310636 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11793E-02 rms(broyden)= 0.11789E-02 rms(prec ) = 0.16999E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2246 11.8134 7.0312 4.2777 2.0256 2.0256 2.4017 2.4017 1.9795 1.4379 1.1706 0.8577 0.8577 0.7938 0.7938 0.6697 0.6697 0.5559 0.5559 0.5847 0.5847 0.0447 0.5127 0.4347 0.3794 0.3738 0.1588 0.1739 0.1905 0.1679 0.3316 0.3217 0.3135 0.2928 0.2834 0.2699 0.2649 0.2547 0.2468 0.2381 0.2412 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.34167021 Ewald energy TEWEN = 355080.32533634 -Hartree energ DENC = -404966.42504788 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.95992464 PAW double counting = 61422.87534362 -59801.42423951 entropy T*S EENTRO = -0.00014431 eigenvalues EBANDS = -2560.93421009 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.33073367 eV energy without entropy = -417.33058935 energy(sigma->0) = -417.33068556 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5837 total energy-change (2. order) :-0.5960074E-04 (-0.2753782E-06) number of electron 674.0000011 magnetization -0.0076544 augmentation part 200.2330537 magnetization -0.0058841 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.031810 electrons x Angstroem Tr[quadrupol] -14314.633369 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000030 eV added-field ion interaction -2.257240 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10804E-02 rms(broyden)= 0.10798E-02 rms(prec ) = 0.14936E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2183 11.8840 6.7324 4.6218 2.0958 2.0958 2.3837 2.3837 2.0450 1.5733 1.1832 0.8192 0.8192 0.8658 0.8658 0.6787 0.6787 0.5665 0.5665 0.0362 0.6022 0.6022 0.5697 0.4323 0.1588 0.1680 0.1738 0.1905 0.3720 0.3720 0.3436 0.3436 0.3230 0.3174 0.2918 0.2796 0.2697 0.2657 0.2553 0.2376 0.2408 0.2472 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.39506843 Ewald energy TEWEN = 355080.32533634 -Hartree energ DENC = -404966.55356830 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.96028074 PAW double counting = 61422.71443227 -59801.26265958 entropy T*S EENTRO = -0.00013018 eigenvalues EBANDS = -2560.86018631 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.33079327 eV energy without entropy = -417.33066309 energy(sigma->0) = -417.33074988 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3809 total energy-change (2. order) :-0.9664783E-04 (-0.6120400E-07) number of electron 674.0000011 magnetization -0.0070156 augmentation part 200.2330473 magnetization -0.0045534 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.031670 electrons x Angstroem Tr[quadrupol] -14314.637570 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000029 eV added-field ion interaction -2.152759 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11032E-02 rms(broyden)= 0.11028E-02 rms(prec ) = 0.15272E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2129 11.9581 6.4289 4.8884 2.1145 2.1145 2.3830 2.3830 2.2129 1.7093 1.1789 0.9086 0.8625 0.8625 0.7014 0.7014 0.7524 0.5660 0.5660 0.7002 0.0361 0.6286 0.5751 0.4587 0.4587 0.3925 0.3688 0.1588 0.1679 0.1738 0.1905 0.3416 0.3232 0.3191 0.2909 0.2985 0.2698 0.2665 0.2369 0.2553 0.2526 0.2470 0.2407 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.49954909 Ewald energy TEWEN = 355080.32533634 -Hartree energ DENC = -404966.58696478 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.96032128 PAW double counting = 61422.69640920 -59801.24500360 entropy T*S EENTRO = -0.00012973 eigenvalues EBANDS = -2560.93104105 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.33088992 eV energy without entropy = -417.33076018 energy(sigma->0) = -417.33084667 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) :-0.7955167E-04 (-0.2060305E-07) number of electron 674.0000011 magnetization -0.0060784 augmentation part 200.2330562 magnetization -0.0037913 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.031527 electrons x Angstroem Tr[quadrupol] -14314.640846 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000029 eV added-field ion interaction -2.048977 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10481E-02 rms(broyden)= 0.10477E-02 rms(prec ) = 0.14622E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2039 12.0343 6.3657 4.8925 2.1305 2.1305 2.4158 2.4158 2.2729 1.7317 1.1402 1.1402 0.8794 0.8794 0.6995 0.6995 0.7207 0.7207 0.5677 0.5677 0.0353 0.6648 0.5830 0.5014 0.5014 0.3950 0.3712 0.1587 0.1679 0.1737 0.1905 0.3470 0.3262 0.3208 0.3011 0.2909 0.2366 0.2410 0.2435 0.2745 0.2700 0.2516 0.2554 0.2623 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.60333154 Ewald energy TEWEN = 355080.32533634 -Hartree energ DENC = -404966.61313876 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.96035614 PAW double counting = 61422.71828332 -59801.26732234 entropy T*S EENTRO = -0.00012976 eigenvalues EBANDS = -2561.00831926 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.33096947 eV energy without entropy = -417.33083971 energy(sigma->0) = -417.33092621 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2508 total energy-change (2. order) :-0.2861231E-04 (-0.7554941E-08) number of electron 674.0000011 magnetization -0.0045302 augmentation part 200.2330572 magnetization -0.0024977 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.031409 electrons x Angstroem Tr[quadrupol] -14314.643797 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000029 eV added-field ion interaction -1.947625 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77545E-03 rms(broyden)= 0.77490E-03 rms(prec ) = 0.10739E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2004 12.0679 6.3371 5.0327 2.1343 2.1343 2.5822 2.3167 2.3167 1.8648 1.2094 1.2094 0.7007 0.7007 0.8648 0.8648 0.7671 0.7671 0.5671 0.5671 0.0368 0.6395 0.6020 0.5370 0.5104 0.5104 0.3868 0.3726 0.1589 0.1676 0.1737 0.1872 0.1914 0.3363 0.3238 0.3163 0.2972 0.2898 0.2372 0.2404 0.2482 0.2544 0.2575 0.2697 0.2667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.70468353 Ewald energy TEWEN = 355080.32533634 -Hartree energ DENC = -404966.61002711 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.96031224 PAW double counting = 61422.74393081 -59801.29317895 entropy T*S EENTRO = -0.00013086 eigenvalues EBANDS = -2561.11255740 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.33099808 eV energy without entropy = -417.33086722 energy(sigma->0) = -417.33095446 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2804 total energy-change (2. order) :-0.3735159E-04 (-0.1921221E-07) number of electron 674.0000011 magnetization 0.0003341 augmentation part 200.2330217 magnetization 0.0019504 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.031546 electrons x Angstroem Tr[quadrupol] -14314.642051 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000029 eV added-field ion interaction -1.956112 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26640E-03 rms(broyden)= 0.26474E-03 rms(prec ) = 0.28124E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1254 12.0174 4.4376 4.4376 2.4210 1.9140 1.9140 1.7187 1.3085 1.3085 1.1659 0.9128 0.9128 0.7962 0.7962 0.4522 0.4522 0.6808 0.6808 0.6826 0.0220 0.5744 0.5189 0.3822 0.3822 0.3722 0.1676 0.1908 0.1845 0.1736 0.3333 0.3178 0.3080 0.2885 0.2742 0.2673 0.2673 0.2558 0.2404 0.2480 0.2356 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.69619616 Ewald energy TEWEN = 355080.32533634 -Hartree energ DENC = -404966.62636872 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.96037427 PAW double counting = 61422.77527301 -59801.32462672 entropy T*S EENTRO = -0.00013342 eigenvalues EBANDS = -2561.08771967 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.33103543 eV energy without entropy = -417.33090201 energy(sigma->0) = -417.33099096 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3538 total energy-change (2. order) :-0.2636162E-04 (-0.5708805E-07) number of electron 674.0000011 magnetization -0.0028790 augmentation part 200.2329566 magnetization -0.0025783 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.031314 electrons x Angstroem Tr[quadrupol] -14314.645715 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000029 eV added-field ion interaction -1.848276 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26056E-03 rms(broyden)= 0.25892E-03 rms(prec ) = 0.34602E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1211 12.1111 4.1442 4.1442 2.5736 2.1526 2.1526 1.7266 1.6786 1.2397 1.0611 0.9290 0.9290 0.8202 0.8202 0.7370 0.7370 0.4515 0.4515 0.6972 0.0222 0.6079 0.5892 0.4319 0.3832 0.3717 0.1677 0.1907 0.1772 0.1737 0.2060 0.3352 0.3257 0.3117 0.3036 0.2819 0.2748 0.2689 0.2575 0.2371 0.2429 0.2477 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.80403301 Ewald energy TEWEN = 355080.32533634 -Hartree energ DENC = -404966.65759744 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.96054177 PAW double counting = 61422.82805772 -59801.37734644 entropy T*S EENTRO = -0.00013589 eigenvalues EBANDS = -2561.16458418 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.33106179 eV energy without entropy = -417.33092591 energy(sigma->0) = -417.33101650 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2751 total energy-change (2. order) :-0.5338551E-04 (-0.1408765E-07) number of electron 674.0000011 magnetization -0.0025360 augmentation part 200.2329835 magnetization -0.0015876 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.031061 electrons x Angstroem Tr[quadrupol] -14314.648810 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000028 eV added-field ion interaction -1.740684 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36433E-03 rms(broyden)= 0.36316E-03 rms(prec ) = 0.49375E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1312 12.1153 4.3771 4.3771 2.9536 2.1340 2.1340 1.7360 1.7360 1.2833 1.0959 1.0959 0.8108 0.8108 0.7690 0.7690 0.7300 0.7300 0.4566 0.4566 0.6638 0.0220 0.5940 0.5073 0.4179 0.3835 0.3711 0.1676 0.1736 0.1736 0.1906 0.2043 0.3352 0.3174 0.3099 0.2974 0.2810 0.2745 0.2688 0.2575 0.2372 0.2420 0.2477 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.91162544 Ewald energy TEWEN = 355080.32533634 -Hartree energ DENC = -404966.65591030 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.96042075 PAW double counting = 61422.78723136 -59801.33655992 entropy T*S EENTRO = -0.00013403 eigenvalues EBANDS = -2561.27375814 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.33111518 eV energy without entropy = -417.33098115 energy(sigma->0) = -417.33107050 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2833 total energy-change (2. order) :-0.2422218E-04 (-0.2356814E-07) number of electron 674.0000011 magnetization -0.0005323 augmentation part 200.2329875 magnetization 0.0002967 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.030906 electrons x Angstroem Tr[quadrupol] -14314.651414 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000028 eV added-field ion interaction -1.639797 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16721E-03 rms(broyden)= 0.16463E-03 rms(prec ) = 0.17505E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1456 12.1155 4.8753 4.8753 3.3467 2.0106 1.8114 1.4890 1.4890 1.3147 1.2120 1.2120 1.0693 1.0693 0.7606 0.7606 0.7741 0.7741 0.6732 0.4428 0.4428 0.6020 0.0231 0.5656 0.4161 0.4161 0.3841 0.3675 0.1677 0.1730 0.1730 0.1904 0.2003 0.3348 0.3175 0.3085 0.2951 0.2798 0.2753 0.2688 0.2568 0.2371 0.2420 0.2478 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.01251324 Ewald energy TEWEN = 355080.32533634 -Hartree energ DENC = -404966.64713713 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.96033595 PAW double counting = 61422.79478866 -59801.34409740 entropy T*S EENTRO = -0.00013578 eigenvalues EBANDS = -2561.38337659 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.33113940 eV energy without entropy = -417.33100363 energy(sigma->0) = -417.33109414 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3121 total energy-change (2. order) :-0.2684868E-04 (-0.3160741E-07) number of electron 674.0000011 magnetization -0.0013746 augmentation part 200.2329913 magnetization -0.0010862 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.030719 electrons x Angstroem Tr[quadrupol] -14314.654371 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000028 eV added-field ion interaction -1.538222 eV (added to PSCEN) Broyden mixing: rms(total) = 0.94023E-04 rms(broyden)= 0.89389E-04 rms(prec ) = 0.11043E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1713 12.1681 5.0342 5.0342 4.0352 2.4150 1.8004 1.4134 1.4134 1.6132 1.1342 1.1342 1.2801 1.0667 0.9516 0.0208 0.7896 0.4570 0.4570 0.7478 0.6593 0.6593 0.6120 0.6120 0.5560 0.4169 0.3845 0.1677 0.1728 0.1728 0.1904 0.3690 0.3497 0.2001 0.3248 0.3166 0.3077 0.2937 0.2797 0.2747 0.2689 0.2561 0.2375 0.2417 0.2478 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.11408834 Ewald energy TEWEN = 355080.32533634 -Hartree energ DENC = -404966.65234720 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.96030773 PAW double counting = 61422.81916498 -59801.36840436 entropy T*S EENTRO = -0.00013569 eigenvalues EBANDS = -2561.47980970 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.33116625 eV energy without entropy = -417.33103056 energy(sigma->0) = -417.33112102 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2951 total energy-change (2. order) :-0.2188626E-04 (-0.2143945E-07) number of electron 674.0000011 magnetization -0.0019434 augmentation part 200.2330134 magnetization -0.0015413 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.030493 electrons x Angstroem Tr[quadrupol] -14314.661721 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000027 eV added-field ion interaction -1.344936 eV (added to PSCEN) Broyden mixing: rms(total) = 0.80349E-04 rms(broyden)= 0.74874E-04 rms(prec ) = 0.77412E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2305 12.0048 5.7619 5.4088 3.9785 2.3789 1.8299 1.5765 1.2907 1.2279 1.1074 1.1074 0.8274 0.8274 0.8651 0.6063 0.6063 0.6865 0.6865 0.0189 0.5734 0.4065 0.4065 0.4095 0.1728 0.1728 0.1672 0.3923 0.3775 0.3541 0.2047 0.3297 0.3219 0.3049 0.2926 0.2798 0.2690 0.2590 0.2372 0.2428 0.2475 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.30737440 Ewald energy TEWEN = 355080.32533634 -Hartree energ DENC = -404966.63402626 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.96017232 PAW double counting = 61422.81837207 -59801.36751175 entropy T*S EENTRO = -0.00013574 eigenvalues EBANDS = -2561.69140283 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.33118814 eV energy without entropy = -417.33105239 energy(sigma->0) = -417.33114289 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2554 total energy-change (2. order) :-0.9089577E-05 (-0.1279142E-07) number of electron 674.0000011 magnetization -0.0019434 augmentation part 200.2330134 magnetization -0.0015413 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.030231 electrons x Angstroem Tr[quadrupol] -14314.702009 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000027 eV added-field ion interaction -0.521606 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.13070454 Ewald energy TEWEN = 355080.32533634 -Hartree energ DENC = -404966.61932141 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.96009571 PAW double counting = 61422.81787950 -59801.36693282 entropy T*S EENTRO = -0.00013492 eigenvalues EBANDS = -2562.52945750 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.33119723 eV energy without entropy = -417.33106231 energy(sigma->0) = -417.33115225 -------------------------------------------------------------------------------------------------------- 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 -73.8990 2 -73.8897 3 -73.8960 4 -73.9003 5 -73.8940 6 -73.8861 7 -73.8902 8 -73.8878 9 -73.9066 10 -73.8902 11 -73.9009 12 -73.8854 13 -73.9001 14 -73.9055 15 -73.9019 16 -73.8959 17 -74.4185 18 -74.4233 19 -74.4037 20 -74.4099 21 -74.4136 22 -74.4130 23 -74.4002 24 -74.4233 25 -74.4054 26 -74.4081 27 -74.4147 28 -74.4118 29 -74.4210 30 -74.4241 31 -74.4211 32 -74.4097 33 -74.4189 34 -74.4068 35 -74.4351 36 -74.4187 37 -74.4171 38 -74.4091 39 -74.4110 40 -74.4220 41 -74.4026 42 -74.4014 43 -74.4081 44 -74.3990 45 -74.3968 46 -74.4127 47 -74.4621 48 -74.4050 49 -73.8767 50 -73.9055 51 -73.9323 52 -73.9220 53 -74.0842 54 -73.8676 55 -73.9025 56 -73.9166 57 -73.9163 58 -73.8948 59 -73.9135 60 -73.8931 61 -73.9133 62 -73.9090 63 -73.8798 64 -73.9169 65 -40.4209 66 -40.3878 67 -39.7076 68 -40.4720 69 -76.6616 70 -76.8424 71 -76.6958 72 -75.7853 73 -95.0892 E-fermi : -0.2466 XC(G=0): -5.1180 alpha+bet : -5.3846 Fermi energy: -0.2465811142 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.1666 1.00000 2 -21.2777 1.00000 3 -20.7653 1.00000 4 -20.4615 1.00000 5 -12.7362 1.00000 6 -9.9290 1.00000 7 -9.8424 1.00000 8 -9.1408 1.00000 9 -8.4929 1.00000 10 -8.0158 1.00000 11 -8.0085 1.00000 12 -8.0058 1.00000 13 -8.0036 1.00000 14 -7.9997 1.00000 15 -7.9968 1.00000 16 -7.4503 1.00000 17 -7.3279 1.00000 18 -7.2470 1.00000 19 -7.0814 1.00000 20 -7.0762 1.00000 21 -7.0714 1.00000 22 -6.9762 1.00000 23 -6.9334 1.00000 24 -6.9309 1.00000 25 -6.9293 1.00000 26 -6.9207 1.00000 27 -6.9159 1.00000 28 -6.9147 1.00000 29 -6.9119 1.00000 30 -6.9061 1.00000 31 -6.7454 1.00000 32 -6.4848 1.00000 33 -6.4717 1.00000 34 -6.4689 1.00000 35 -6.3748 1.00000 36 -6.1745 1.00000 37 -6.1734 1.00000 38 -6.1712 1.00000 39 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393 3.4569 0.00000 394 3.4659 0.00000 395 3.5017 0.00000 396 3.5312 0.00000 397 3.6038 0.00000 398 4.2734 0.00000 399 4.3671 0.00000 400 4.4105 0.00000 401 4.4607 0.00000 402 4.4662 0.00000 403 4.5325 0.00000 404 4.6340 0.00000 405 4.8615 0.00000 406 5.2342 0.00000 407 5.2708 0.00000 408 5.2971 0.00000 409 5.3314 0.00000 410 5.3409 0.00000 411 5.3675 0.00000 412 5.4045 0.00000 413 5.5461 0.00000 414 5.7172 0.00000 415 5.7496 0.00000 416 5.8029 0.00000 417 5.8393 0.00000 418 5.8625 0.00000 419 5.8835 0.00000 420 5.9263 0.00000 421 6.0184 0.00000 422 6.1905 0.00000 423 6.2868 0.00000 424 6.3515 0.00000 425 6.3815 0.00000 426 6.3984 0.00000 427 6.4165 0.00000 428 6.4411 0.00000 429 6.5039 0.00000 430 6.5981 0.00000 431 6.7509 0.00000 432 6.7691 0.00000 433 6.8329 0.00000 434 6.8518 0.00000 435 6.8844 0.00000 436 7.0074 0.00000 437 7.0412 0.00000 438 7.1043 0.00000 439 7.1328 0.00000 440 7.1611 0.00000 441 7.2334 0.00000 442 7.3137 0.00000 443 7.3341 0.00000 444 7.3799 0.00000 445 7.4154 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-0.000 0.000 0.000 0.000 0.000 0.000 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- ----------------------------------------------------------------------------- | | | 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 !!! | | | | Specifying the vdW parameters | | VDW_A1 = 0.429 | | VDW_A2 = 4.441 | | VDW_S8 = 0.787 | | in the INCAR file will overwrite the defaults for pbe. Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.76385 E6 (eV) : -19.9717 E8 (eV) : -17.7922 % 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 390487.22885390195.73990************ -210.96693 -193.67293 0.67960 Hartree400791.05421400517.17210************ -161.21841 -174.23126 28.48689 E(xc) -2991.52777 -2991.39069 -3009.53055 -0.19332 -0.10591 -0.16632 Local ************************809797.86822 360.98994 374.09015 -35.20122 n-local 306.24289 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-.117E-03 -.425E-04 -.178E-02 ----------------------------------------------------------------------------------------------- -.482E+02 -.139E+02 0.186E+02 -.711E-12 0.711E-13 0.568E-11 0.482E+02 0.139E+02 -.190E+02 -.138E-03 0.449E-04 0.409E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 10.99198 6.36134 0.03300 0.000643 0.001920 -0.010155 9.60830 8.76270 0.02881 0.000652 0.005142 -0.013870 8.22301 6.36192 0.03761 0.001095 0.005831 -0.007355 6.83541 8.76201 0.03876 0.001911 0.003142 0.006587 12.37807 3.96012 0.03523 -0.007012 0.003797 -0.015760 10.99458 1.55964 0.03540 0.000823 -0.001799 0.003369 9.60818 3.96155 0.03431 0.002623 0.002716 0.000120 2.67720 1.56097 0.02725 0.002313 -0.004462 -0.014962 15.15188 8.76214 0.04257 0.001912 0.004673 0.006566 13.76348 6.36236 0.03406 0.000115 0.007737 -0.016548 12.37770 8.76241 0.03482 0.001090 0.003463 -0.010713 5.45082 6.36099 0.03594 0.002708 0.007602 -0.005044 8.22148 1.56024 0.03438 0.002871 0.002145 -0.001508 6.83713 3.96075 0.04016 0.006543 0.000513 -0.011812 5.44980 1.55956 0.03564 0.002693 0.000173 -0.014486 4.06411 3.95981 0.03508 0.001289 0.003330 -0.026235 12.37795 7.15868 2.32705 -0.001317 0.002235 -0.001615 10.99033 4.75743 2.33132 -0.005204 -0.003124 0.006101 9.60573 7.16105 2.32945 0.005527 0.003648 -0.002614 13.76481 4.75845 2.32270 -0.004207 0.002523 -0.020709 10.99253 9.55847 2.33035 -0.001682 -0.004711 0.003664 4.06419 2.35679 2.32587 -0.002017 -0.008005 -0.018501 8.22306 9.55925 2.32382 0.005839 -0.009887 0.017466 12.38008 2.35512 2.32977 -0.013650 -0.019869 -0.017042 8.21987 4.76045 2.33532 0.006655 -0.003627 -0.003246 6.83319 7.15681 2.33746 0.000522 -0.004188 0.009734 5.45010 4.75820 2.33116 0.000130 -0.002115 -0.014999 15.15366 7.15609 2.33465 -0.001155 -0.003279 0.007257 9.60909 2.35616 2.32864 0.001213 -0.012339 0.009996 13.76415 9.55856 2.33174 -0.001207 -0.003731 0.009071 6.83486 2.35814 2.33253 0.010395 -0.009092 -0.004761 16.53751 9.54802 2.34391 0.002156 -0.008230 0.017006 5.45625 3.14965 4.58501 -0.015658 -0.022165 -0.047599 4.05797 5.54881 4.57414 -0.006151 -0.020057 -0.048902 2.66727 3.14727 4.57493 -0.021382 -0.014649 -0.050024 12.37109 5.54783 4.57795 -0.003199 -0.007452 -0.018832 6.83958 0.75514 4.58889 -0.000082 -0.010095 -0.011309 10.99200 7.95101 4.58638 0.000643 -0.001307 -0.011863 4.06239 0.75150 4.58459 -0.005444 -0.000843 -0.009369 13.76392 7.95920 4.58434 -0.002186 -0.006772 -0.007685 9.60420 5.54801 4.59377 0.017661 -0.010218 -0.029058 8.23045 3.15086 4.59094 0.014361 -0.012352 -0.017273 6.83650 5.54976 4.59433 -0.022540 -0.023026 -0.045866 10.98714 3.15076 4.59342 -0.007778 -0.020932 -0.005854 8.22174 7.95349 4.58767 -0.004394 0.018973 -0.027722 1.28710 0.74901 4.58591 -0.001988 -0.024084 0.006922 5.45043 7.93513 4.62165 -0.003782 -0.012290 -0.003829 9.60873 0.75125 4.59043 0.003254 -0.014994 0.007442 6.85013 3.91884 6.88211 -0.010349 -0.024614 -0.038816 5.45090 1.53474 6.88576 -0.017559 -0.017400 0.003829 4.03483 3.90433 6.82781 -0.007674 -0.008812 -0.031107 8.22139 1.54209 6.90081 0.005930 -0.012515 0.007356 5.44360 6.32437 6.88129 -0.002320 -0.031354 0.046353 15.14064 8.75429 6.89262 -0.006474 -0.023124 0.028207 13.73500 6.35241 6.84763 -0.001523 -0.019469 -0.014596 12.37212 8.75109 6.88440 -0.004003 -0.016940 0.017662 2.66975 1.53230 6.88345 -0.017084 -0.013113 -0.000825 12.36423 3.94185 6.88654 -0.006729 -0.010600 -0.007272 10.98797 1.54381 6.88850 -0.001804 -0.013215 0.032759 9.60657 3.93857 6.91996 -0.007351 -0.005871 0.004312 9.60489 8.74096 6.88355 0.002416 0.003017 0.017452 8.22879 6.34345 6.88185 0.007169 0.029544 -0.111051 6.84167 8.75039 6.88980 -0.016035 -0.006786 0.037404 10.98523 6.34261 6.88671 -0.003008 0.003023 0.014544 8.56293 3.24766 9.47806 -0.160161 0.195969 -0.532755 8.12056 5.38660 8.97980 0.035941 -0.678166 -1.110735 5.49461 4.84283 9.53351 0.036500 0.128311 0.241868 4.91962 6.30410 9.51731 -0.063240 0.015658 0.273682 8.03737 5.72600 9.88755 0.001739 0.538340 2.251763 4.87759 5.45265 9.04485 0.005922 0.309328 0.070174 8.49198 3.30212 10.45335 0.445197 0.087491 1.039496 6.31965 4.29249 11.05011 0.575465 0.486976 0.225854 7.76597 4.62292 11.10730 -0.756561 -0.695546 -2.009742 ----------------------------------------------------------------------------------- total drift: -0.000365 0.000028 -0.003510 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.0950515248 eV energy without entropy= -455.0949166094 energy(sigma->0) = -455.09500655 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.375 0.214 7.202 7.791 2 0.375 0.214 7.202 7.791 3 0.375 0.214 7.202 7.791 4 0.375 0.214 7.202 7.791 5 0.375 0.214 7.203 7.792 6 0.376 0.213 7.203 7.792 7 0.375 0.213 7.203 7.792 8 0.374 0.214 7.203 7.791 9 0.376 0.214 7.201 7.791 10 0.375 0.214 7.203 7.791 11 0.375 0.214 7.202 7.791 12 0.376 0.213 7.203 7.791 13 0.375 0.213 7.202 7.791 14 0.375 0.214 7.202 7.791 15 0.375 0.214 7.202 7.791 16 0.375 0.214 7.203 7.792 17 0.365 0.273 7.197 7.835 18 0.366 0.273 7.196 7.835 19 0.365 0.272 7.198 7.836 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 0.366 0.273 7.196 7.835 25 0.365 0.273 7.199 7.837 26 0.365 0.273 7.198 7.836 27 0.366 0.274 7.198 7.837 28 0.365 0.273 7.198 7.836 29 0.365 0.273 7.196 7.833 30 0.366 0.274 7.196 7.836 31 0.366 0.273 7.197 7.836 32 0.365 0.272 7.198 7.835 33 0.366 0.274 7.198 7.838 34 0.366 0.275 7.200 7.841 35 0.367 0.275 7.196 7.838 36 0.366 0.274 7.198 7.838 37 0.365 0.273 7.198 7.836 38 0.365 0.272 7.198 7.835 39 0.365 0.272 7.198 7.835 40 0.366 0.274 7.197 7.837 41 0.365 0.273 7.199 7.837 42 0.365 0.273 7.199 7.837 43 0.366 0.274 7.198 7.838 44 0.365 0.273 7.200 7.838 45 0.365 0.272 7.201 7.838 46 0.365 0.273 7.198 7.836 47 0.366 0.275 7.188 7.830 48 0.365 0.273 7.199 7.837 49 0.376 0.216 7.219 7.810 50 0.376 0.215 7.203 7.794 51 0.371 0.214 7.217 7.801 52 0.377 0.218 7.200 7.795 53 0.357 0.225 7.192 7.774 54 0.374 0.212 7.208 7.795 55 0.375 0.213 7.212 7.800 56 0.376 0.216 7.201 7.793 57 0.376 0.216 7.201 7.793 58 0.375 0.214 7.204 7.793 59 0.376 0.216 7.201 7.793 60 0.377 0.218 7.206 7.801 61 0.376 0.215 7.202 7.793 62 0.379 0.220 7.215 7.814 63 0.374 0.213 7.207 7.793 64 0.376 0.216 7.201 7.793 65 1.148 0.638 0.347 2.134 66 1.171 0.700 0.358 2.230 67 1.132 0.660 0.339 2.132 68 1.173 0.627 0.353 2.152 69 0.150 0.635 0.000 0.786 70 0.147 0.640 0.000 0.787 71 0.149 0.637 0.000 0.786 72 0.153 0.626 0.000 0.779 73 0.524 0.661 0.093 1.278 -------------------------------------------------- tot 29.44 21.45 462.34 513.23 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): 5837.691 User time (sec): 4676.014 System time (sec): 1161.676 Elapsed time (sec): 5846.138 Maximum memory used (kb): 222508. Average memory used (kb): N/A Minor page faults: 196966 Major page faults: 0 Voluntary context switches: 3524