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 12:14:47 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 10 2.77 2 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 9 2.77 5 2.77 13 2.77 7 2.77 24 2.79 29 2.79 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 24 2.80 23 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 0.663 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 0.163 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- 2 2.77 11 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 25 2.77 29 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 0.494 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 5 2.79 16 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 21 2.77 31 2.77 39 2.77 24 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 21 2.77 24 2.77 22 2.77 46 2.77 32 2.77 45 2.77 26 2.78 4 2.79 2 2.80 8 2.80 24 0.994 0.245 0.080- 35 2.75 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 2.79 5 2.80 8 2.80 25 0.494 0.496 0.080- 41 2.76 43 2.76 26 2.77 18 2.77 27 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 9 2.80 12 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 2.79 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 2.80 50 2.81 34 0.077 0.578 0.157- 27 2.76 28 2.76 20 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 44 2.77 46 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 17 2.77 55 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 2.80 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 56 2.80 61 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 18 2.77 44 2.77 43 2.77 45 2.77 38 2.77 19 2.78 62 2.78 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 43 2.77 33 2.77 49 2.78 52 2.82 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 42 2.77 45 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 29 2.77 41 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 23 2.77 41 2.77 43 2.77 61 2.79 62 2.80 63 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 2.78 26 2.78 46 2.78 28 2.78 63 2.78 48 2.79 32 2.79 54 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 2.80 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 2.80 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 2.80 39 2.80 33 2.81 51 0.161 0.407 0.235- 57 2.74 35 2.74 58 2.76 50 2.76 33 2.76 34 2.79 53 2.80 55 2.81 49 2.82 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 2.82 53 0.162 0.659 0.237- 68 2.69 47 2.78 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- 58 2.76 60 2.76 54 2.77 52 2.77 57 2.77 63 2.77 48 2.80 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- 62 2.76 63 2.76 56 2.77 64 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 41 2.78 53 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 53 2.80 45 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 0.602 0.339 0.326- 71 0.98 66 2.23 66 0.452 0.561 0.309- 69 0.98 65 2.23 62 2.31 67 0.243 0.505 0.328- 70 0.99 68 1.57 68 0.115 0.656 0.328- 70 0.97 67 1.57 53 2.69 69 0.427 0.595 0.341- 66 0.98 70 0.156 0.568 0.312- 68 0.97 67 0.99 71 0.595 0.344 0.360- 65 0.98 72 0.346 0.449 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) 0.660172800 0.662539080 0.001144640 0.410316120 0.912644950 0.000996230 0.410387140 0.662607460 0.001303220 0.160250230 0.912567590 0.001350900 0.910225720 0.412455420 0.001217740 0.910464700 0.162431770 0.001238330 0.660326350 0.412604090 0.001196350 0.160200170 0.162568750 0.000943670 0.910361840 0.912584230 0.001483450 0.910092640 0.662654380 0.001175140 0.660125950 0.912611810 0.001205060 0.160397080 0.662512220 0.001249130 0.660300480 0.162503780 0.001198850 0.410439840 0.412514880 0.001388730 0.410342940 0.162428600 0.001231070 0.160363430 0.412421360 0.001205730 0.743653080 0.745585260 0.080083520 0.743530670 0.495484700 0.080239480 0.493503160 0.745826230 0.080164420 0.993722230 0.495598200 0.079919410 0.493738570 0.995504950 0.080199150 0.243856460 0.245440100 0.080032180 0.243918530 0.995567750 0.079988960 0.993988220 0.245247090 0.080168240 0.493540150 0.495788600 0.080366680 0.243653800 0.745387040 0.080446020 0.243814520 0.495560880 0.080207520 0.994142090 0.745323100 0.080345340 0.744026890 0.245371730 0.080149710 0.743714570 0.995530210 0.080253580 0.493729370 0.245575370 0.080269950 0.994415920 0.994432510 0.080674470 0.328125020 0.327993910 0.157777100 0.077079280 0.577880600 0.157411360 0.076656610 0.327756860 0.157428280 0.826922410 0.577792270 0.157551440 0.577592660 0.078627190 0.157935730 0.577399670 0.828099210 0.157849180 0.327273600 0.078269360 0.157789640 0.826981930 0.828947550 0.157778280 0.577375620 0.577826890 0.158090710 0.578311500 0.328137860 0.157998220 0.327632750 0.577958630 0.158095350 0.826949980 0.328102080 0.158086650 0.327379200 0.828375120 0.157886740 0.077110990 0.077961030 0.157845510 0.078365050 0.826470330 0.159049450 0.827586500 0.078213490 0.157998760 0.413789840 0.408105730 0.236863170 0.411732790 0.159783590 0.237024220 0.160580400 0.406667830 0.235023770 0.661277890 0.160567640 0.237538920 0.161670910 0.658713410 0.236864480 0.909761490 0.911724150 0.237273400 0.908062650 0.661577900 0.235700440 0.660214130 0.911399230 0.236984530 0.160994460 0.159545260 0.236940360 0.909934540 0.410531440 0.237044640 0.910706580 0.160757590 0.237136780 0.661391550 0.410195240 0.238197760 0.411148200 0.910383430 0.236955570 0.411865370 0.660779890 0.236792970 0.161398170 0.911356240 0.237182260 0.660525050 0.660603310 0.237065020 0.602075140 0.339038630 0.326317540 0.451930780 0.561001830 0.308943700 0.243352470 0.504681070 0.328235430 0.115448410 0.656365530 0.327707000 0.427308020 0.594550780 0.340709700 0.155786230 0.568191000 0.311551420 0.594939830 0.344371550 0.359924290 0.345769050 0.448520430 0.380189110 0.460041800 0.480620290 0.382005580 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) 0.66017280 0.66253908 0.00114464 0.41031612 0.91264495 0.00099623 0.41038714 0.66260746 0.00130322 0.16025023 0.91256759 0.00135090 0.91022572 0.41245542 0.00121774 0.91046470 0.16243177 0.00123833 0.66032635 0.41260409 0.00119635 0.16020017 0.16256875 0.00094367 0.91036184 0.91258423 0.00148345 0.91009264 0.66265438 0.00117514 0.66012595 0.91261181 0.00120506 0.16039708 0.66251222 0.00124913 0.66030048 0.16250378 0.00119885 0.41043984 0.41251488 0.00138873 0.41034294 0.16242860 0.00123107 0.16036343 0.41242136 0.00120573 0.74365308 0.74558526 0.08008352 0.74353067 0.49548470 0.08023948 0.49350316 0.74582623 0.08016442 0.99372223 0.49559820 0.07991941 0.49373857 0.99550495 0.08019915 0.24385646 0.24544010 0.08003218 0.24391853 0.99556775 0.07998896 0.99398822 0.24524709 0.08016824 0.49354015 0.49578860 0.08036668 0.24365380 0.74538704 0.08044602 0.24381452 0.49556088 0.08020752 0.99414209 0.74532310 0.08034534 0.74402689 0.24537173 0.08014971 0.74371457 0.99553021 0.08025358 0.49372937 0.24557537 0.08026995 0.99441592 0.99443251 0.08067447 0.32812502 0.32799391 0.15777710 0.07707928 0.57788060 0.15741136 0.07665661 0.32775686 0.15742828 0.82692241 0.57779227 0.15755144 0.57759266 0.07862719 0.15793573 0.57739967 0.82809921 0.15784918 0.32727360 0.07826936 0.15778964 0.82698193 0.82894755 0.15777828 0.57737562 0.57782689 0.15809071 0.57831150 0.32813786 0.15799822 0.32763275 0.57795863 0.15809535 0.82694998 0.32810208 0.15808665 0.32737920 0.82837512 0.15788674 0.07711099 0.07796103 0.15784551 0.07836505 0.82647033 0.15904945 0.82758650 0.07821349 0.15799876 0.41378984 0.40810573 0.23686317 0.41173279 0.15978359 0.23702422 0.16058040 0.40666783 0.23502377 0.66127789 0.16056764 0.23753892 0.16167091 0.65871341 0.23686448 0.90976149 0.91172415 0.23727340 0.90806265 0.66157790 0.23570044 0.66021413 0.91139923 0.23698453 0.16099446 0.15954526 0.23694036 0.90993454 0.41053144 0.23704464 0.91070658 0.16075759 0.23713678 0.66139155 0.41019524 0.23819776 0.41114820 0.91038343 0.23695557 0.41186537 0.66077989 0.23679297 0.16139817 0.91135624 0.23718226 0.66052505 0.66060331 0.23706502 0.60207514 0.33903863 0.32631754 0.45193078 0.56100183 0.30894370 0.24335247 0.50468107 0.32823543 0.11544841 0.65636553 0.32770700 0.42730802 0.59455078 0.34070970 0.15578623 0.56819100 0.31155142 0.59493983 0.34437155 0.35992429 0.34576905 0.44852043 0.38018911 0.46004180 0.48062029 0.38200558 position of ions in cartesian coordinates (Angst): 10.99202054 6.36139295 0.03325455 9.60833395 8.76279352 0.02894288 8.22305128 6.36204951 0.03786169 6.83544991 8.76205074 0.03924690 12.37800594 3.96020564 0.03537828 10.99466215 1.55959452 0.03597647 9.60822108 3.96163310 0.03475685 2.67731463 1.56090974 0.02741589 15.15195361 8.76221051 0.04309780 13.76349565 6.36250001 0.03414065 12.37776653 8.76247532 0.03500990 5.45090885 6.36113506 0.03629024 8.22151596 1.56028592 0.03482948 6.83726012 3.96077655 0.04034596 5.44984527 1.55956408 0.03576555 4.06416986 3.95987861 0.03502937 12.37792021 7.15876386 2.32661946 10.99014338 4.75741428 2.33115048 9.60586918 7.16107754 2.32896980 13.76462105 4.75850405 2.32185167 10.99256038 9.55837680 2.32997879 4.06419654 2.35660200 2.32512791 8.22317903 9.55897978 2.32387227 12.37976146 2.35474881 2.32908078 8.22020845 4.76033219 2.33484594 6.83338000 7.15686064 2.33715096 5.45026333 4.75814572 2.33022196 15.15361322 7.15624672 2.33422596 9.60915644 2.35594555 2.32854244 13.76415901 9.55861934 2.33156011 6.83526205 2.35790080 2.33203570 16.53757444 9.54807973 2.34378798 5.45610636 3.14924540 4.58380540 4.05802177 5.54854149 4.57317977 2.66678749 3.14696935 4.57367134 12.37096696 5.54769339 4.57724943 6.83957714 0.75494181 4.58841398 10.99209736 7.95102453 4.58589950 4.06233146 0.75150609 4.58416972 13.76389333 7.95916990 4.58383968 9.60445889 5.54802580 4.59291653 8.23069651 3.15062754 4.59022947 6.83631527 5.54929070 4.59305133 10.98712781 3.15028400 4.59279857 8.22167522 7.95367369 4.58699071 1.28709473 0.74854565 4.58579288 5.45032145 7.93538478 4.62077024 9.60894020 0.75096965 4.59024516 6.84995933 3.91844194 6.88144653 5.45059192 1.53416792 6.88612542 4.03468098 3.90463589 6.82800753 8.22161951 1.54169601 6.90107870 5.44397316 6.32466064 6.88148459 15.14052978 8.75395242 6.89336470 13.73502195 6.35216415 6.84766642 12.37202229 8.75083269 6.88497233 2.66936028 1.53187959 6.88368909 12.36411217 3.94173248 6.88671867 10.98806312 1.54351982 6.88939556 9.60667750 3.93850444 6.92021959 9.60502252 8.74107945 6.88413098 8.22930923 6.34450203 6.87940705 6.84146195 8.75041992 6.89071687 10.98519506 6.34280659 6.88731076 8.55458944 3.25529168 9.48031179 8.12039579 5.38647937 8.97555983 5.49569793 4.84571356 9.53603113 4.91849363 6.30211739 9.52067896 8.03338264 5.70860083 9.89843876 4.87692395 5.45550645 9.05132038 8.50504375 3.30649590 10.45666896 6.31985654 4.30648514 11.04541087 7.76473089 4.61469311 11.09818371 -------------------------------------------------------------------------------------------------------- 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 4605 (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) : 0.4228604E+04 (-0.2539382E+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] -14315.805163 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 = 1353.66433005 Ewald energy TEWEN = 355080.02464644 -Hartree energ DENC = -405564.62730253 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.22605095 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00289071 eigenvalues EBANDS = 2471.51081296 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4228.60398560 eV energy without entropy = 4228.60109489 energy(sigma->0) = 4228.60302203 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11032 total energy-change (2. order) :-0.4333947E+04 (-0.3931428E+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] -14315.805163 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 = 1353.66433005 Ewald energy TEWEN = 355080.02464644 -Hartree energ DENC = -405564.62730253 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.22605095 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00157601 eigenvalues EBANDS = -1862.43172906 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -105.34302314 eV energy without entropy = -105.34144713 energy(sigma->0) = -105.34249780 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10240 total energy-change (2. order) :-0.3213539E+03 (-0.3009351E+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] -14315.805163 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 = 1353.66433005 Ewald energy TEWEN = 355080.02464644 -Hartree energ DENC = -405564.62730253 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.22605095 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00552818 eigenvalues EBANDS = -2183.79270269 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.69689258 eV energy without entropy = -426.70242076 energy(sigma->0) = -426.69873531 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10968 total energy-change (2. order) :-0.8444729E+01 (-0.8345667E+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] -14315.805163 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 = 1353.66433005 Ewald energy TEWEN = 355080.02464644 -Hartree energ DENC = -405564.62730253 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.22605095 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01040251 eigenvalues EBANDS = -2192.24230578 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.14162134 eV energy without entropy = -435.15202385 energy(sigma->0) = -435.14508884 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11240 total energy-change (2. order) :-0.2831651E+00 (-0.2822272E+00) number of electron 674.0000010 magnetization 69.7863894 augmentation part 188.7432755 magnetization 54.6343270 DIPCOR: dipole corrections for dipol direction 3 min pos 232, dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem Tr[quadrupol] -14315.805163 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) = 0.99322E+01 rms(broyden)= 0.99318E+01 rms(prec ) = 0.99997E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66433005 Ewald energy TEWEN = 355080.02464644 -Hartree energ DENC = -405564.62730253 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.22605095 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01049380 eigenvalues EBANDS = -2192.52556221 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.42478648 eV energy without entropy = -435.43528028 energy(sigma->0) = -435.42828442 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9714 total energy-change (2. order) : 0.5744747E+02 (-0.1148576E+02) number of electron 674.0000011 magnetization 66.4708172 augmentation part 198.5493709 magnetization 48.0525199 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 0.111508 electrons x Angstroem Tr[quadrupol] -14306.727705 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000364 eV added-field ion interaction -0.071848 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67603E+01 rms(broyden)= 0.67601E+01 rms(prec ) = 0.69567E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0596 1.0596 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.58012617 Ewald energy TEWEN = 355080.02464644 -Hartree energ DENC = -404838.05611023 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 378.64151989 PAW double counting = 52067.19376413 -50358.39523781 entropy T*S EENTRO = -0.00057906 eigenvalues EBANDS = -2779.91607612 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.97731326 eV energy without entropy = -377.97673420 energy(sigma->0) = -377.97712024 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9998 total energy-change (2. order) :-0.1292569E+03 (-0.1682781E+02) number of electron 674.0000010 magnetization 63.5037111 augmentation part 194.3165673 magnetization 52.3810172 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -1.541409 electrons x Angstroem Tr[quadrupol] -14328.704950 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.069510 eV added-field ion interaction -31.199855 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91362E+01 rms(broyden)= 0.91360E+01 rms(prec ) = 0.10366E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8654 1.3849 0.3459 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1322.38297306 Ewald energy TEWEN = 355080.02464644 -Hartree energ DENC = -405635.99363991 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.57648870 PAW double counting = 57173.49655291 -55510.65063067 entropy T*S EENTRO = 0.01061055 eigenvalues EBANDS = -2020.03188071 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -507.23424632 eV energy without entropy = -507.24485687 energy(sigma->0) = -507.23778317 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10046 total energy-change (2. order) : 0.8716832E+02 (-0.6920508E+01) number of electron 674.0000011 magnetization 62.0442781 augmentation part 200.2325552 magnetization 48.7975663 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 1.469212 electrons x Angstroem Tr[quadrupol] -14318.573228 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.063151 eV added-field ion interaction 12.204132 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54599E+01 rms(broyden)= 0.54597E+01 rms(prec ) = 0.69172E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8445 1.7181 0.5406 0.2748 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.79331954 Ewald energy TEWEN = 355080.02464644 -Hartree energ DENC = -405091.65602491 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.90539731 PAW double counting = 60222.18556084 -58592.86292973 entropy T*S EENTRO = -0.01440447 eigenvalues EBANDS = -2491.39212240 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -420.06592407 eV energy without entropy = -420.05151960 energy(sigma->0) = -420.06112258 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10218 total energy-change (2. order) :-0.6275690E+02 (-0.4452985E+01) number of electron 674.0000010 magnetization 59.5847265 augmentation part 198.7672447 magnetization 47.0604242 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -2.676258 electrons x Angstroem Tr[quadrupol] -14311.113175 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.209539 eV added-field ion interaction -22.230557 eV (added to PSCEN) Broyden mixing: rms(total) = 0.80305E+01 rms(broyden)= 0.80302E+01 rms(prec ) = 0.11214E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8359 2.1780 0.7426 0.3026 0.1203 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.21224192 Ewald energy TEWEN = 355080.02464644 -Hartree energ DENC = -404912.97845807 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.65788828 PAW double counting = 61041.58103558 -59419.41017174 entropy T*S EENTRO = -0.01255432 eigenvalues EBANDS = -2690.84809021 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -482.82282881 eV energy without entropy = -482.81027448 energy(sigma->0) = -482.81864403 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10493 total energy-change (2. order) : 0.9054695E+02 (-0.4453496E+01) number of electron 674.0000011 magnetization 57.8473946 augmentation part 201.5713369 magnetization 39.7774686 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 1.072093 electrons x Angstroem Tr[quadrupol] -14319.129454 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.033626 eV added-field ion interaction 8.905430 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41854E+01 rms(broyden)= 0.41850E+01 rms(prec ) = 0.46966E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7545 2.3010 0.7378 0.3757 0.2534 0.1048 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.52414149 Ewald energy TEWEN = 355080.02464644 -Hartree energ DENC = -405080.92800184 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.94897271 PAW double counting = 62210.90568083 -60599.61952450 entropy T*S EENTRO = 0.00605186 eigenvalues EBANDS = -2456.08847557 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -392.27587526 eV energy without entropy = -392.28192711 energy(sigma->0) = -392.27789254 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9675 total energy-change (2. order) : 0.1796575E+02 (-0.7698831E+00) number of electron 674.0000011 magnetization 56.7602903 augmentation part 201.5385745 magnetization 40.5852191 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.305709 electrons x Angstroem Tr[quadrupol] -14319.061543 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002734 eV added-field ion interaction 2.539397 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20862E+01 rms(broyden)= 0.20861E+01 rms(prec ) = 0.22757E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7274 1.9446 0.8435 0.8435 0.3133 0.3133 0.1066 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.18900058 Ewald energy TEWEN = 355080.02464644 -Hartree energ DENC = -405111.03710245 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.33601694 PAW double counting = 62646.09064799 -61037.07338661 entropy T*S EENTRO = -0.00467439 eigenvalues EBANDS = -2398.78590348 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.31012167 eV energy without entropy = -374.30544728 energy(sigma->0) = -374.30856354 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10168 total energy-change (2. order) :-0.2047675E+01 (-0.5485437E+00) number of electron 674.0000011 magnetization 55.8836266 augmentation part 201.0199585 magnetization 39.7577398 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.073276 electrons x Angstroem Tr[quadrupol] -14317.633855 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000157 eV added-field ion interaction 0.827300 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14475E+01 rms(broyden)= 0.14474E+01 rms(prec ) = 0.15452E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6915 1.9084 0.8743 0.8743 0.5013 0.2877 0.2877 0.1065 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.47948112 Ewald energy TEWEN = 355080.02464644 -Hartree energ DENC = -405101.98312724 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.78736346 PAW double counting = 61851.74193080 -60232.05145828 entropy T*S EENTRO = -0.00378803 eigenvalues EBANDS = -2417.30347799 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.35779642 eV energy without entropy = -376.35400839 energy(sigma->0) = -376.35653374 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10122 total energy-change (2. order) :-0.2147272E+01 (-0.1550130E+00) number of electron 674.0000011 magnetization 53.9602321 augmentation part 200.9078733 magnetization 37.8458766 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.026011 electrons x Angstroem Tr[quadrupol] -14317.886404 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000020 eV added-field ion interaction -0.371281 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11660E+01 rms(broyden)= 0.11659E+01 rms(prec ) = 0.12104E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6937 1.9646 0.9732 0.9732 0.6951 0.3054 0.3054 0.1065 0.2261 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.28103726 Ewald energy TEWEN = 355080.02464644 -Hartree energ DENC = -405114.04126878 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.48537463 PAW double counting = 61847.47104922 -60227.13028337 entropy T*S EENTRO = -0.00773781 eigenvalues EBANDS = -2404.53851981 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.50506890 eV energy without entropy = -378.49733109 energy(sigma->0) = -378.50248963 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10186 total energy-change (2. order) :-0.3568259E+01 (-0.8910656E-01) number of electron 674.0000011 magnetization 51.0606635 augmentation part 200.7755594 magnetization 34.7386320 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.133970 electrons x Angstroem Tr[quadrupol] -14318.682063 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000525 eV added-field ion interaction -1.912269 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10430E+01 rms(broyden)= 0.10429E+01 rms(prec ) = 0.11361E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7213 2.0228 1.1703 1.1703 0.6807 0.5215 0.1065 0.2977 0.2977 0.2242 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.73954323 Ewald energy TEWEN = 355080.02464644 -Hartree energ DENC = -405147.97083937 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.88627168 PAW double counting = 61973.77507085 -60353.78599272 entropy T*S EENTRO = -0.00389893 eigenvalues EBANDS = -2369.68876193 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.07332744 eV energy without entropy = -382.06942851 energy(sigma->0) = -382.07202780 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11054 total energy-change (2. order) :-0.5210642E+01 (-0.1605304E+00) number of electron 674.0000011 magnetization 47.8711543 augmentation part 200.5060924 magnetization 32.1895447 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.095671 electrons x Angstroem Tr[quadrupol] -14319.944911 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000268 eV added-field ion interaction -1.365596 eV (added to PSCEN) Broyden mixing: rms(total) = 0.97218E+00 rms(broyden)= 0.97216E+00 rms(prec ) = 0.10290E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7653 2.1042 1.4000 1.4000 0.7414 0.7414 0.1065 0.3590 0.2946 0.2946 0.2109 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.28647376 Ewald energy TEWEN = 355080.02464644 -Hartree energ DENC = -405196.08861541 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.97860660 PAW double counting = 61987.90304950 -60366.69112348 entropy T*S EENTRO = 0.00110730 eigenvalues EBANDS = -2325.64874708 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.28396904 eV energy without entropy = -387.28507634 energy(sigma->0) = -387.28433814 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11324 total energy-change (2. order) :-0.5134370E+01 (-0.1723586E+00) number of electron 674.0000011 magnetization 46.2975189 augmentation part 200.2384712 magnetization 31.4082415 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.027983 electrons x Angstroem Tr[quadrupol] -14321.147416 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000023 eV added-field ion interaction 0.232439 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83073E+00 rms(broyden)= 0.83069E+00 rms(prec ) = 0.90281E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7374 2.1241 1.3703 1.3703 0.9791 0.5419 0.5419 0.1065 0.3040 0.3040 0.2586 0.2112 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.88475404 Ewald energy TEWEN = 355080.02464644 -Hartree energ DENC = -405237.84058063 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.94523094 PAW double counting = 61893.00970745 -60269.94443664 entropy T*S EENTRO = -0.00615081 eigenvalues EBANDS = -2289.44214328 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -392.41833917 eV energy without entropy = -392.41218836 energy(sigma->0) = -392.41628890 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10213 total energy-change (2. order) :-0.1792837E+01 (-0.3181453E-01) number of electron 674.0000011 magnetization 44.0067706 augmentation part 200.1720905 magnetization 29.3694277 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 0.018618 electrons x Angstroem Tr[quadrupol] -14321.541558 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000010 eV added-field ion interaction 0.043553 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64659E+00 rms(broyden)= 0.64659E+00 rms(prec ) = 0.69816E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7451 2.0491 1.6446 1.0776 1.0776 0.7054 0.7054 0.5111 0.1065 0.2989 0.2989 0.2568 0.2089 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.69588074 Ewald energy TEWEN = 355080.02464644 -Hartree energ DENC = -405249.90919872 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.63678093 PAW double counting = 61855.39998527 -60232.03565797 entropy T*S EENTRO = -0.00703903 eigenvalues EBANDS = -2277.96720688 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.21117590 eV energy without entropy = -394.20413687 energy(sigma->0) = -394.20882956 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11128 total energy-change (2. order) :-0.2581057E+01 (-0.6082313E-01) number of electron 674.0000011 magnetization 40.3176694 augmentation part 200.1477156 magnetization 26.4848423 DIPCOR: dipole corrections for dipol direction 3 min pos 241, dipolmoment 0.000000 0.000000 -0.051924 electrons x Angstroem Tr[quadrupol] -14321.926254 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000079 eV added-field ion interaction 0.343300 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62037E+00 rms(broyden)= 0.62036E+00 rms(prec ) = 0.64322E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7876 2.2986 2.2986 0.9727 0.9727 0.8321 0.8321 0.5888 0.1065 0.3004 0.3004 0.2866 0.2399 0.2097 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.99555887 Ewald energy TEWEN = 355080.02464644 -Hartree energ DENC = -405256.00891763 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.94832359 PAW double counting = 61806.88336074 -60183.36078090 entropy T*S EENTRO = -0.00979387 eigenvalues EBANDS = -2273.21526374 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.79223319 eV energy without entropy = -396.78243932 energy(sigma->0) = -396.78896857 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12163 total energy-change (2. order) :-0.3929870E+01 (-0.1285236E+00) number of electron 674.0000011 magnetization 37.5357035 augmentation part 200.1532244 magnetization 25.0985449 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.137319 electrons x Angstroem Tr[quadrupol] -14322.030754 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000552 eV added-field ion interaction -3.598908 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64098E+00 rms(broyden)= 0.64096E+00 rms(prec ) = 0.69749E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7724 2.3938 2.3938 0.9941 0.9941 0.8566 0.8566 0.5952 0.1065 0.3398 0.2961 0.2961 0.2631 0.2221 0.2060 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.05287808 Ewald energy TEWEN = 355080.02464644 -Hartree energ DENC = -405259.38095465 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.45960016 PAW double counting = 61706.46491041 -60082.31015920 entropy T*S EENTRO = -0.01904078 eigenvalues EBANDS = -2267.96461655 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.72210277 eV energy without entropy = -400.70306199 energy(sigma->0) = -400.71575584 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11658 total energy-change (2. order) :-0.2406845E+01 (-0.7280393E-01) number of electron 674.0000011 magnetization 33.7049469 augmentation part 200.1453967 magnetization 22.4918679 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.145188 electrons x Angstroem Tr[quadrupol] -14322.167964 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000617 eV added-field ion interaction -5.537904 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54881E+00 rms(broyden)= 0.54880E+00 rms(prec ) = 0.57338E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7618 2.4017 2.4017 1.0338 1.0338 0.9429 0.9429 0.5662 0.1065 0.3586 0.3586 0.3063 0.3063 0.2591 0.2046 0.2046 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.11381709 Ewald energy TEWEN = 355080.02464644 -Hartree energ DENC = -405258.45582714 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.82354052 PAW double counting = 61643.78574992 -60019.18429363 entropy T*S EENTRO = -0.02259654 eigenvalues EBANDS = -2268.16461771 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.12894774 eV energy without entropy = -403.10635120 energy(sigma->0) = -403.12141556 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12167 total energy-change (2. order) :-0.3130989E+01 (-0.9792570E-01) number of electron 674.0000011 magnetization 26.4650103 augmentation part 200.1123965 magnetization 16.6855143 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.111621 electrons x Angstroem Tr[quadrupol] -14322.425717 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000365 eV added-field ion interaction -4.923629 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51082E+00 rms(broyden)= 0.51082E+00 rms(prec ) = 0.53124E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9165 4.2712 1.9808 1.5042 1.5042 0.9292 0.9292 0.6968 0.5771 0.5771 0.1065 0.3000 0.3000 0.3220 0.2547 0.2090 0.2018 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.72834376 Ewald energy TEWEN = 355080.02464644 -Hartree energ DENC = -405253.65147259 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.34972737 PAW double counting = 61618.64084331 -59994.18324132 entropy T*S EENTRO = -0.00540876 eigenvalues EBANDS = -2274.11400777 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.25993625 eV energy without entropy = -406.25452749 energy(sigma->0) = -406.25813333 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13639 total energy-change (2. order) :-0.3493683E+01 (-0.2350734E+00) number of electron 674.0000011 magnetization 23.1431322 augmentation part 200.0411209 magnetization 16.3881082 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.103026 electrons x Angstroem Tr[quadrupol] -14322.776511 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000311 eV added-field ion interaction -4.851886 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52824E+00 rms(broyden)= 0.52822E+00 rms(prec ) = 0.55520E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9698 5.4611 1.9604 1.6424 1.6424 0.9431 0.9431 0.7132 0.6138 0.6138 0.1065 0.3017 0.3017 0.3173 0.2732 0.2440 0.2088 0.2003 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.80014109 Ewald energy TEWEN = 355080.02464644 -Hartree energ DENC = -405242.87805854 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.49739600 PAW double counting = 61617.00905985 -59993.69827929 entropy T*S EENTRO = -0.02811623 eigenvalues EBANDS = -2284.43104230 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.75361966 eV energy without entropy = -409.72550343 energy(sigma->0) = -409.74424759 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11730 total energy-change (2. order) :-0.2336121E+01 (-0.5220555E-01) number of electron 674.0000011 magnetization 22.6677613 augmentation part 200.0241154 magnetization 17.6717205 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.111899 electrons x Angstroem Tr[quadrupol] -14322.796886 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000366 eV added-field ion interaction -4.602024 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55841E+00 rms(broyden)= 0.55840E+00 rms(prec ) = 0.57287E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9151 5.4326 1.9596 1.6289 1.6289 0.9392 0.9392 0.7180 0.6109 0.6109 0.1065 0.3014 0.3014 0.3188 0.2751 0.2458 0.2088 0.2005 0.0449 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.04994752 Ewald energy TEWEN = 355080.02464644 -Hartree energ DENC = -405231.02880177 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.27873086 PAW double counting = 61608.90795283 -59986.22954695 entropy T*S EENTRO = -0.02601414 eigenvalues EBANDS = -2296.01728895 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.08974085 eV energy without entropy = -412.06372671 energy(sigma->0) = -412.08106947 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10413 total energy-change (2. order) :-0.8433356E+00 (-0.3280905E-02) number of electron 674.0000011 magnetization 23.8418359 augmentation part 200.0285466 magnetization 19.1034526 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.110828 electrons x Angstroem Tr[quadrupol] -14322.746642 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000359 eV added-field ion interaction -4.227308 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54746E+00 rms(broyden)= 0.54746E+00 rms(prec ) = 0.55933E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9016 5.3887 1.9338 1.5827 1.5827 0.6720 0.9280 0.9280 0.7351 0.6039 0.6039 0.1065 0.2980 0.2980 0.3233 0.3233 0.2519 0.2089 0.2006 0.1621 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.42467002 Ewald energy TEWEN = 355080.02464644 -Hartree energ DENC = -405228.03126288 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.42678345 PAW double counting = 61604.93101412 -59982.32504043 entropy T*S EENTRO = -0.02463873 eigenvalues EBANDS = -2299.30988171 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.93307641 eV energy without entropy = -412.90843768 energy(sigma->0) = -412.92486350 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10341 total energy-change (2. order) : 0.3812192E+00 (-0.3397401E-02) number of electron 674.0000011 magnetization 26.2022262 augmentation part 200.0329375 magnetization 20.7675007 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.113939 electrons x Angstroem Tr[quadrupol] -14322.861119 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000380 eV added-field ion interaction -4.345961 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52920E+00 rms(broyden)= 0.52920E+00 rms(prec ) = 0.54059E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9254 5.3136 1.8468 1.9557 1.5493 1.5493 0.9249 0.9249 0.7348 0.5959 0.5959 0.1065 0.3479 0.3479 0.2972 0.2972 0.2782 0.2572 0.2089 0.2020 0.1733 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.30599653 Ewald energy TEWEN = 355080.02464644 -Hartree energ DENC = -405235.24662877 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.80633971 PAW double counting = 61621.68362903 -59999.01679453 entropy T*S EENTRO = -0.02868446 eigenvalues EBANDS = -2292.03099447 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.55185721 eV energy without entropy = -412.52317274 energy(sigma->0) = -412.54229572 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11641 total energy-change (2. order) : 0.6471130E+00 (-0.1039819E-01) number of electron 674.0000011 magnetization 29.5777070 augmentation part 200.0373023 magnetization 22.7003738 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.117873 electrons x Angstroem Tr[quadrupol] -14323.032385 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000406 eV added-field ion interaction -4.496023 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47870E+00 rms(broyden)= 0.47869E+00 rms(prec ) = 0.48996E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9997 5.5617 3.4152 2.0264 1.5471 1.5471 0.9254 0.9254 0.7253 0.5900 0.5900 0.4995 0.4995 0.1065 0.2996 0.2996 0.3277 0.2776 0.2528 0.2089 0.2012 0.1668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.15590793 Ewald energy TEWEN = 355080.02464644 -Hartree energ DENC = -405246.10364005 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.50989348 PAW double counting = 61646.35590189 -60023.55233154 entropy T*S EENTRO = -0.02577766 eigenvalues EBANDS = -2281.21997796 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.90474417 eV energy without entropy = -411.87896651 energy(sigma->0) = -411.89615162 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12024 total energy-change (2. order) : 0.3010707E+00 (-0.1091478E-01) number of electron 674.0000011 magnetization 33.9324522 augmentation part 200.0567979 magnetization 25.2614251 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.126371 electrons x Angstroem Tr[quadrupol] -14323.144511 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000467 eV added-field ion interaction -4.820156 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47338E+00 rms(broyden)= 0.47337E+00 rms(prec ) = 0.48830E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0859 5.6226 5.5378 2.0422 1.6053 1.6053 0.9530 0.9530 0.6784 0.6784 0.6889 0.5595 0.5595 0.1065 0.2990 0.2990 0.3335 0.3020 0.2531 0.2351 0.2088 0.2013 0.1670 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.83171420 Ewald energy TEWEN = 355080.02464644 -Hartree energ DENC = -405254.00385727 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.08703153 PAW double counting = 61662.70589863 -60039.81179591 entropy T*S EENTRO = -0.00997944 eigenvalues EBANDS = -2273.37796496 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.60367346 eV energy without entropy = -411.59369402 energy(sigma->0) = -411.60034698 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12905 total energy-change (2. order) :-0.6192383E-01 (-0.1417868E-01) number of electron 674.0000011 magnetization 35.6945958 augmentation part 200.0864851 magnetization 25.7507532 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.140606 electrons x Angstroem Tr[quadrupol] -14323.080909 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000578 eV added-field ion interaction -5.363115 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62669E+00 rms(broyden)= 0.62668E+00 rms(prec ) = 0.64161E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0281 5.6969 5.1852 2.0490 1.5960 1.5960 0.9498 0.9498 0.6774 0.6774 0.6933 0.5570 0.5570 0.1065 0.2990 0.2990 0.3339 0.3016 0.2532 0.2362 0.2088 0.2013 0.1670 0.0556 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.28864424 Ewald energy TEWEN = 355080.02464644 -Hartree energ DENC = -405253.05898933 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.46080088 PAW double counting = 61703.30956303 -60080.96233504 entropy T*S EENTRO = -0.00771382 eigenvalues EBANDS = -2273.67084700 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.66559729 eV energy without entropy = -411.65788347 energy(sigma->0) = -411.66302602 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10143 total energy-change (2. order) : 0.1448889E+00 (-0.1598584E-02) number of electron 674.0000011 magnetization 24.1151116 augmentation part 200.0903205 magnetization 13.8415580 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.145063 electrons x Angstroem Tr[quadrupol] -14323.108834 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000616 eV added-field ion interaction -5.533141 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69351E+00 rms(broyden)= 0.69351E+00 rms(prec ) = 0.70519E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0311 7.8718 1.8468 1.8468 2.1270 1.5647 1.5647 0.9476 0.9476 0.7507 0.7507 0.7135 0.5649 0.5649 0.1065 0.3584 0.2990 0.2990 0.3266 0.2607 0.2535 0.2089 0.2020 0.2020 0.1671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.11858106 Ewald energy TEWEN = 355080.02464644 -Hartree energ DENC = -405255.27369315 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.72115525 PAW double counting = 61727.05878451 -60104.91332164 entropy T*S EENTRO = -0.00269491 eigenvalues EBANDS = -2271.20479930 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.52070843 eV energy without entropy = -411.51801352 energy(sigma->0) = -411.51981012 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15846 total energy-change (2. order) :-0.1815428E+01 (-0.8928596E-01) number of electron 674.0000011 magnetization 17.7167379 augmentation part 200.0997280 magnetization 10.9727055 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.116829 electrons x Angstroem Tr[quadrupol] -14322.375219 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000399 eV added-field ion interaction -4.456192 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49034E+00 rms(broyden)= 0.49031E+00 rms(prec ) = 0.49977E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2040 11.6186 2.2335 2.2335 2.1474 1.6430 1.6430 0.9720 0.9720 0.8872 0.8872 0.5910 0.5910 0.5161 0.5161 0.1065 0.3511 0.2994 0.2994 0.3066 0.2608 0.2527 0.2089 0.2014 0.1956 0.1670 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.19574613 Ewald energy TEWEN = 355080.02464644 -Hartree energ DENC = -405213.93726307 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.45111545 PAW double counting = 61562.20570629 -59939.51922118 entropy T*S EENTRO = -0.02509009 eigenvalues EBANDS = -2313.68240995 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.33613667 eV energy without entropy = -413.31104658 energy(sigma->0) = -413.32777331 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14966 total energy-change (2. order) :-0.7942407E+00 (-0.3092066E-01) number of electron 674.0000011 magnetization 10.2101030 augmentation part 200.1043266 magnetization 6.4710629 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.075666 electrons x Angstroem Tr[quadrupol] -14321.460630 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000167 eV added-field ion interaction -2.886120 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57335E+00 rms(broyden)= 0.57333E+00 rms(prec ) = 0.57943E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2968 14.6840 2.3173 2.3173 2.1381 1.6390 1.6390 1.0155 1.0155 0.8777 0.8777 0.5955 0.5955 0.4875 0.4875 0.1065 0.4153 0.2995 0.2995 0.3309 0.2969 0.2549 0.2551 0.2089 0.2014 0.1938 0.1670 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.76605039 Ewald energy TEWEN = 355080.02464644 -Hartree energ DENC = -405171.52953615 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.34471342 PAW double counting = 61509.79357763 -59887.44187396 entropy T*S EENTRO = -0.02123680 eigenvalues EBANDS = -2357.01735169 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.13037741 eV energy without entropy = -414.10914061 energy(sigma->0) = -414.12329847 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14376 total energy-change (2. order) :-0.8641705E+00 (-0.2189265E-01) number of electron 674.0000011 magnetization 5.0118084 augmentation part 200.1143295 magnetization 3.5032391 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.028509 electrons x Angstroem Tr[quadrupol] -14320.594331 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000024 eV added-field ion interaction -0.917292 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40994E+00 rms(broyden)= 0.40993E+00 rms(prec ) = 0.41379E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3470 17.0873 2.3056 2.3056 2.1315 1.5858 1.5858 1.0850 1.0850 0.8237 0.8237 0.5793 0.5793 0.5403 0.5403 0.4421 0.1065 0.3358 0.2991 0.2991 0.2766 0.2766 0.2608 0.2450 0.2089 0.1670 0.2014 0.1929 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.73502213 Ewald energy TEWEN = 355080.02464644 -Hartree energ DENC = -405133.58733425 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.19599138 PAW double counting = 61468.54519597 -59846.37078766 entropy T*S EENTRO = 0.01394595 eigenvalues EBANDS = -2396.50186116 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.99454788 eV energy without entropy = -415.00849383 energy(sigma->0) = -414.99919653 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12411 total energy-change (2. order) :-0.6253302E+00 (-0.8448889E-02) number of electron 674.0000011 magnetization 4.8733225 augmentation part 200.1547521 magnetization 3.9977135 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.000617 electrons x Angstroem Tr[quadrupol] -14319.983406 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.012494 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23339E+00 rms(broyden)= 0.23339E+00 rms(prec ) = 0.23797E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3112 17.1007 2.3339 2.3339 2.1283 1.5835 1.5835 1.0896 1.0896 0.7997 0.7997 0.6065 0.6065 0.5166 0.5166 0.3300 0.3300 0.1065 0.3800 0.3280 0.2995 0.2995 0.2735 0.2535 0.2535 0.2089 0.2014 0.1670 0.1934 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.63984406 Ewald energy TEWEN = 355080.02464644 -Hartree energ DENC = -405108.16269023 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.40069043 PAW double counting = 61448.74356065 -59826.71808630 entropy T*S EENTRO = 0.00798830 eigenvalues EBANDS = -2422.50646470 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.61987804 eV energy without entropy = -415.62786635 energy(sigma->0) = -415.62254081 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10313 total energy-change (2. order) :-0.8268878E-01 (-0.4489821E-03) number of electron 674.0000011 magnetization 5.3231536 augmentation part 200.1588876 magnetization 4.5033483 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.000325 electrons x Angstroem Tr[quadrupol] -14319.904441 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004642 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21939E+00 rms(broyden)= 0.21939E+00 rms(prec ) = 0.22380E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3144 17.2066 2.4715 2.4715 2.0641 1.6240 1.6240 1.0818 1.0818 0.7006 0.7006 0.7587 0.7587 0.6368 0.6368 0.5248 0.5248 0.1065 0.3882 0.3368 0.2993 0.2993 0.2996 0.2607 0.2533 0.2369 0.2089 0.1670 0.2014 0.1932 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64769580 Ewald energy TEWEN = 355080.02464644 -Hartree energ DENC = -405104.43282106 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.30006691 PAW double counting = 61457.07438427 -59835.13253132 entropy T*S EENTRO = 0.00744702 eigenvalues EBANDS = -2426.14208818 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.70256682 eV energy without entropy = -415.71001384 energy(sigma->0) = -415.70504916 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10695 total energy-change (2. order) :-0.1782786E+00 (-0.6995975E-03) number of electron 674.0000011 magnetization 4.2291664 augmentation part 200.1700723 magnetization 3.3575415 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.001350 electrons x Angstroem Tr[quadrupol] -14319.652120 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.015242 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20780E+00 rms(broyden)= 0.20780E+00 rms(prec ) = 0.21525E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3706 19.1347 2.4563 2.4563 1.9233 1.9233 1.6152 1.1745 1.1745 0.9494 0.9494 0.7059 0.7059 0.6120 0.6120 0.5455 0.5455 0.5320 0.1065 0.3505 0.2992 0.2992 0.3150 0.2733 0.2560 0.2509 0.2089 0.2014 0.1670 0.1929 0.1818 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66757943 Ewald energy TEWEN = 355080.02464644 -Hartree energ DENC = -405096.43812544 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.08385944 PAW double counting = 61489.49537527 -59867.83278213 entropy T*S EENTRO = 0.00765773 eigenvalues EBANDS = -2433.83968946 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.88084542 eV energy without entropy = -415.88850315 energy(sigma->0) = -415.88339799 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12469 total energy-change (2. order) :-0.3902522E+00 (-0.2485505E-02) number of electron 674.0000011 magnetization 2.0247733 augmentation part 200.2127738 magnetization 1.4365725 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 0.021405 electrons x Angstroem Tr[quadrupol] -14318.762457 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000013 eV added-field ion interaction 0.113938 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14392E+00 rms(broyden)= 0.14392E+00 rms(prec ) = 0.14986E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4144 21.0600 2.2248 2.2248 2.2432 2.2432 1.3830 1.3830 1.3743 0.9656 0.9656 0.6734 0.6734 0.6583 0.6583 0.6225 0.5129 0.5129 0.1065 0.3936 0.2993 0.2993 0.3380 0.3156 0.2677 0.2534 0.2492 0.2089 0.2014 0.1934 0.1670 0.1727 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.76626200 Ewald energy TEWEN = 355080.02464644 -Hartree energ DENC = -405066.34702582 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.49488218 PAW double counting = 61547.96160534 -59926.97204955 entropy T*S EENTRO = 0.00442554 eigenvalues EBANDS = -2463.15447706 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.27109761 eV energy without entropy = -416.27552315 energy(sigma->0) = -416.27257279 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12578 total energy-change (2. order) :-0.2192422E+00 (-0.2511124E-02) number of electron 674.0000011 magnetization 1.1766826 augmentation part 200.2549095 magnetization 1.0689055 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.068510 electrons x Angstroem Tr[quadrupol] -14318.116872 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000137 eV added-field ion interaction 2.817588 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10219E+00 rms(broyden)= 0.10219E+00 rms(prec ) = 0.10612E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4051 21.4150 2.1827 2.1827 2.3167 2.3167 1.4160 1.4160 1.3776 1.0104 1.0104 0.7004 0.7004 0.6744 0.6744 0.6038 0.6038 0.4898 0.4898 0.1065 0.3549 0.2992 0.2992 0.3226 0.2947 0.2601 0.2538 0.2475 0.2089 0.2014 0.1934 0.1670 0.1723 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.46978867 Ewald energy TEWEN = 355080.02464644 -Hartree energ DENC = -405038.43508673 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.08847626 PAW double counting = 61565.35225062 -59944.68611938 entropy T*S EENTRO = 0.00078051 eigenvalues EBANDS = -2493.25570953 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.49033983 eV energy without entropy = -416.49112034 energy(sigma->0) = -416.49060000 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11220 total energy-change (2. order) :-0.1168623E+00 (-0.9553867E-03) number of electron 674.0000011 magnetization 1.0421242 augmentation part 200.2600025 magnetization 1.1259300 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.090665 electrons x Angstroem Tr[quadrupol] -14317.766196 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000240 eV added-field ion interaction 5.351799 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92378E-01 rms(broyden)= 0.92376E-01 rms(prec ) = 0.94549E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3990 21.8013 2.3355 2.3355 2.1106 2.1106 1.4698 1.4698 1.4591 1.0020 1.0020 0.7376 0.7376 0.7157 0.7157 0.6262 0.6262 0.5512 0.5512 0.4318 0.1065 0.3492 0.2992 0.2992 0.3221 0.2954 0.2628 0.2527 0.2477 0.2089 0.2014 0.1934 0.1670 0.1717 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.00389657 Ewald energy TEWEN = 355080.02464644 -Hartree energ DENC = -405024.35336779 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.91926231 PAW double counting = 61565.60772393 -59944.87340984 entropy T*S EENTRO = 0.00074578 eigenvalues EBANDS = -2509.88733279 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.60720208 eV energy without entropy = -416.60794787 energy(sigma->0) = -416.60745068 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11418 total energy-change (2. order) :-0.8792416E-01 (-0.1135049E-02) number of electron 674.0000011 magnetization 0.5441924 augmentation part 200.2536785 magnetization 0.6576668 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.089880 electrons x Angstroem Tr[quadrupol] -14317.326993 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000236 eV added-field ion interaction 5.841839 eV (added to PSCEN) Broyden mixing: rms(total) = 0.82846E-01 rms(broyden)= 0.82845E-01 rms(prec ) = 0.87058E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4204 22.8329 2.5063 2.5063 2.0322 2.0322 1.8970 1.3594 1.3594 1.1004 0.9328 0.9328 0.7140 0.7140 0.6828 0.6828 0.6383 0.6383 0.5334 0.5334 0.1065 0.3595 0.2992 0.2992 0.3305 0.3063 0.2702 0.2543 0.2517 0.2441 0.2089 0.2014 0.1934 0.1670 0.1718 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.49394066 Ewald energy TEWEN = 355080.02464644 -Hartree energ DENC = -405012.15160168 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.82851276 PAW double counting = 61563.17250430 -59942.20114020 entropy T*S EENTRO = -0.00038378 eigenvalues EBANDS = -2522.81223804 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.69512624 eV energy without entropy = -416.69474246 energy(sigma->0) = -416.69499831 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11271 total energy-change (2. order) :-0.8699155E-01 (-0.8792693E-03) number of electron 674.0000011 magnetization 0.2744870 augmentation part 200.2448555 magnetization 0.4608574 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.090033 electrons x Angstroem Tr[quadrupol] -14316.977550 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000237 eV added-field ion interaction 5.851781 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72753E-01 rms(broyden)= 0.72752E-01 rms(prec ) = 0.76127E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4142 23.2409 2.5927 2.5927 2.0496 2.0496 2.0910 1.3047 1.3047 1.1889 0.9697 0.9697 0.7065 0.7065 0.7072 0.7072 0.6529 0.6529 0.5179 0.5179 0.1065 0.3883 0.3468 0.2992 0.2992 0.3180 0.2916 0.2595 0.2553 0.2484 0.2089 0.2014 0.2189 0.1935 0.1670 0.1717 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.50388124 Ewald energy TEWEN = 355080.02464644 -Hartree energ DENC = -405002.31725347 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.75164270 PAW double counting = 61545.63281081 -59924.33088377 entropy T*S EENTRO = 0.00045982 eigenvalues EBANDS = -2532.99805487 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.78211779 eV energy without entropy = -416.78257761 energy(sigma->0) = -416.78227106 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10943 total energy-change (2. order) :-0.8767309E-01 (-0.4788371E-03) number of electron 674.0000011 magnetization 0.1517057 augmentation part 200.2411356 magnetization 0.3691915 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.093576 electrons x Angstroem Tr[quadrupol] -14316.752851 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000256 eV added-field ion interaction 6.082049 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66923E-01 rms(broyden)= 0.66922E-01 rms(prec ) = 0.70178E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4145 23.5168 2.5835 2.5835 2.4707 2.0750 2.0750 1.3005 1.3005 1.3097 1.0029 1.0029 0.7549 0.7549 0.7077 0.7077 0.6780 0.6780 0.5175 0.5175 0.5338 0.1065 0.3585 0.2993 0.2993 0.3319 0.3092 0.2733 0.2544 0.2544 0.2453 0.2089 0.2014 0.1934 0.1670 0.1716 0.1761 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.73413024 Ewald energy TEWEN = 355080.02464644 -Hartree energ DENC = -404995.39231299 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.66254449 PAW double counting = 61536.06132923 -59914.58326149 entropy T*S EENTRO = 0.00049435 eigenvalues EBANDS = -2540.32799447 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.86979088 eV energy without entropy = -416.87028523 energy(sigma->0) = -416.86995566 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11521 total energy-change (2. order) :-0.7081197E-01 (-0.6592359E-03) number of electron 674.0000011 magnetization 0.4515764 augmentation part 200.2361978 magnetization 0.6593776 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.092734 electrons x Angstroem Tr[quadrupol] -14316.461396 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000252 eV added-field ion interaction 5.750606 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60533E-01 rms(broyden)= 0.60532E-01 rms(prec ) = 0.65407E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4213 23.6061 3.8778 2.0698 2.0698 2.1660 2.1660 1.6421 1.3500 1.3500 1.0033 1.0033 0.7758 0.7758 0.7694 0.7694 0.6511 0.6511 0.6438 0.5300 0.5300 0.1065 0.3862 0.3523 0.2992 0.2992 0.3199 0.3011 0.2660 0.2555 0.2508 0.2430 0.2089 0.2014 0.1934 0.1670 0.1718 0.1661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.40269191 Ewald energy TEWEN = 355080.02464644 -Hartree energ DENC = -404987.08446332 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.58096652 PAW double counting = 61532.20810008 -59910.61755022 entropy T*S EENTRO = 0.00039017 eigenvalues EBANDS = -2548.40601774 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.94060285 eV energy without entropy = -416.94099302 energy(sigma->0) = -416.94073291 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12370 total energy-change (2. order) :-0.6651448E-01 (-0.1325832E-02) number of electron 674.0000011 magnetization 0.1496129 augmentation part 200.2317771 magnetization 0.2478786 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.079530 electrons x Angstroem Tr[quadrupol] -14316.030517 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000185 eV added-field ion interaction 4.457241 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45056E-01 rms(broyden)= 0.45055E-01 rms(prec ) = 0.46050E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4256 23.8441 4.3880 2.0802 2.0802 2.0927 2.0927 1.8855 1.3889 1.3889 0.9812 0.9812 0.8140 0.8140 0.8057 0.8057 0.6581 0.6581 0.7043 0.5211 0.5211 0.5059 0.1065 0.3674 0.3498 0.2993 0.2993 0.3151 0.3018 0.2658 0.2537 0.2506 0.2421 0.2089 0.2014 0.1934 0.1670 0.1718 0.1658 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.10939391 Ewald energy TEWEN = 355080.02464644 -Hartree energ DENC = -404976.06892944 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.48959037 PAW double counting = 61540.44367389 -59918.86483370 entropy T*S EENTRO = -0.00052459 eigenvalues EBANDS = -2558.09076752 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.00711733 eV energy without entropy = -417.00659274 energy(sigma->0) = -417.00694246 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11653 total energy-change (2. order) :-0.7166733E-01 (-0.6306997E-03) number of electron 674.0000011 magnetization 0.0252870 augmentation part 200.2365335 magnetization 0.1303716 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.068950 electrons x Angstroem Tr[quadrupol] -14315.774883 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000139 eV added-field ion interaction 3.658550 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29766E-01 rms(broyden)= 0.29765E-01 rms(prec ) = 0.30712E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4377 23.8819 5.0221 2.3447 2.3447 2.0524 2.0524 1.9236 1.3580 1.3580 1.0271 1.0271 0.9434 0.9434 0.7390 0.7390 0.7453 0.6639 0.6639 0.5262 0.5262 0.5525 0.4850 0.1065 0.3653 0.3495 0.2993 0.2993 0.3148 0.2976 0.2647 0.2542 0.2501 0.2420 0.2089 0.2014 0.1934 0.1670 0.1718 0.1657 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.31074855 Ewald energy TEWEN = 355080.02464644 -Hartree energ DENC = -404968.65309395 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.39849178 PAW double counting = 61536.77185706 -59915.22853511 entropy T*S EENTRO = -0.00029565 eigenvalues EBANDS = -2564.65323710 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.07878466 eV energy without entropy = -417.07848901 energy(sigma->0) = -417.07868611 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12116 total energy-change (2. order) :-0.7129530E-01 (-0.8667957E-03) number of electron 674.0000011 magnetization 0.1670422 augmentation part 200.2401539 magnetization 0.2413609 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.053362 electrons x Angstroem Tr[quadrupol] -14315.522892 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000083 eV added-field ion interaction 2.672247 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23412E-01 rms(broyden)= 0.23411E-01 rms(prec ) = 0.24416E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4807 23.5563 7.2913 2.4255 2.4255 2.0482 2.0482 2.0525 1.3303 1.3303 1.2421 1.2421 0.9587 0.9587 0.7590 0.7590 0.7224 0.6554 0.6554 0.6169 0.6169 0.5261 0.5261 0.1065 0.3786 0.3581 0.2993 0.2993 0.3199 0.3074 0.2932 0.2649 0.2538 0.2500 0.2418 0.2089 0.2014 0.1934 0.1670 0.1718 0.1658 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.32450181 Ewald energy TEWEN = 355080.02464644 -Hartree energ DENC = -404961.96124718 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.32451115 PAW double counting = 61533.85092510 -59912.30598880 entropy T*S EENTRO = 0.00004600 eigenvalues EBANDS = -2570.35810779 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.15007996 eV energy without entropy = -417.15012596 energy(sigma->0) = -417.15009530 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12063 total energy-change (2. order) :-0.6620100E-01 (-0.7105776E-03) number of electron 674.0000011 magnetization 0.1299073 augmentation part 200.2384270 magnetization 0.1362766 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.035811 electrons x Angstroem Tr[quadrupol] -14315.319236 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000038 eV added-field ion interaction 1.579620 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22676E-01 rms(broyden)= 0.22675E-01 rms(prec ) = 0.24074E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4979 23.4258 8.9643 2.3642 2.3642 2.2430 2.0505 2.0505 1.3323 1.3323 1.2781 1.2781 0.9667 0.9667 0.7870 0.7870 0.6508 0.6508 0.6692 0.6692 0.6591 0.5245 0.5245 0.4405 0.1065 0.3665 0.3486 0.2993 0.2993 0.3157 0.3025 0.2783 0.2625 0.2543 0.2499 0.2418 0.2089 0.2014 0.1934 0.1670 0.1718 0.1658 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.23191997 Ewald energy TEWEN = 355080.02464644 -Hartree energ DENC = -404957.39813863 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.26558588 PAW double counting = 61538.49318519 -59916.96202790 entropy T*S EENTRO = -0.00014885 eigenvalues EBANDS = -2573.82193638 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.21628097 eV energy without entropy = -417.21613211 energy(sigma->0) = -417.21623135 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10979 total energy-change (2. order) :-0.6458535E-01 (-0.1649212E-03) number of electron 674.0000011 magnetization 0.0086756 augmentation part 200.2378075 magnetization 0.0066066 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.028444 electrons x Angstroem Tr[quadrupol] -14315.239011 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000024 eV added-field ion interaction 1.169785 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15667E-01 rms(broyden)= 0.15667E-01 rms(prec ) = 0.16483E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5234 23.5288 10.3351 2.5017 2.5017 2.4254 2.0464 2.0464 1.3314 1.3314 1.3457 0.9352 0.9352 0.9942 0.9364 0.9364 0.7542 0.7542 0.6632 0.6632 0.6350 0.5785 0.5213 0.5213 0.1065 0.3820 0.3602 0.2993 0.2993 0.3278 0.3164 0.2947 0.2660 0.2548 0.2532 0.2494 0.2418 0.2089 0.2014 0.1934 0.1670 0.1718 0.1658 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.82209935 Ewald energy TEWEN = 355080.02464644 -Hartree energ DENC = -404955.41725187 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.20038060 PAW double counting = 61540.79155830 -59919.29238295 entropy T*S EENTRO = -0.00004584 eigenvalues EBANDS = -2575.36050366 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.28086632 eV energy without entropy = -417.28082048 energy(sigma->0) = -417.28085104 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10958 total energy-change (2. order) :-0.7021557E-01 (-0.9457065E-04) number of electron 674.0000011 magnetization -0.0333188 augmentation part 200.2426131 magnetization -0.0209108 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.021956 electrons x Angstroem Tr[quadrupol] -14315.195963 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000014 eV added-field ion interaction 0.837463 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85257E-02 rms(broyden)= 0.85249E-02 rms(prec ) = 0.91714E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5338 23.5826 11.2221 2.5817 2.5817 2.4964 2.0468 2.0468 1.4987 1.3370 1.3370 1.0833 1.0833 0.9435 0.9435 0.8088 0.7539 0.7539 0.6598 0.6598 0.6414 0.6414 0.5228 0.5228 0.4723 0.1065 0.3777 0.3582 0.2993 0.2993 0.3236 0.3088 0.2955 0.2654 0.2544 0.2503 0.2421 0.2447 0.2089 0.2014 0.1934 0.1670 0.1718 0.1658 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.48978703 Ewald energy TEWEN = 355080.02464644 -Hartree energ DENC = -404954.00614079 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.11886911 PAW double counting = 61544.05406229 -59922.65269161 entropy T*S EENTRO = -0.00017997 eigenvalues EBANDS = -2576.33006769 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.35108189 eV energy without entropy = -417.35090192 energy(sigma->0) = -417.35102190 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10509 total energy-change (2. order) :-0.2242636E-01 (-0.2971112E-04) number of electron 674.0000011 magnetization 0.0101594 augmentation part 200.2437476 magnetization 0.0267295 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.015379 electrons x Angstroem Tr[quadrupol] -14315.188151 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000007 eV added-field ion interaction 0.540730 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89064E-02 rms(broyden)= 0.89061E-02 rms(prec ) = 0.10049E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5283 23.4915 11.7386 2.5701 2.5701 2.5473 2.0499 2.0499 1.6301 1.3416 1.3416 1.1593 1.1593 0.9530 0.9530 0.7774 0.7774 0.6546 0.6546 0.7209 0.7097 0.7097 0.5594 0.5236 0.5236 0.1065 0.3862 0.3649 0.3470 0.2993 0.2993 0.3151 0.3059 0.2912 0.2654 0.2541 0.2505 0.2424 0.2424 0.2089 0.2014 0.1934 0.1670 0.1718 0.1658 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.19306121 Ewald energy TEWEN = 355080.02464644 -Hartree energ DENC = -404953.95803665 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.09442713 PAW double counting = 61544.93404477 -59923.55830211 entropy T*S EENTRO = -0.00021534 eigenvalues EBANDS = -2576.05376701 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.37350825 eV energy without entropy = -417.37329291 energy(sigma->0) = -417.37343647 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9774 total energy-change (2. order) :-0.4588415E-02 (-0.1201362E-04) number of electron 674.0000011 magnetization 0.0183426 augmentation part 200.2427605 magnetization 0.0231924 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.009534 electrons x Angstroem Tr[quadrupol] -14315.208956 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction 0.335216 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63016E-02 rms(broyden)= 0.63015E-02 rms(prec ) = 0.75409E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5549 23.2626 12.0159 2.6167 2.6167 1.8496 1.8496 2.0205 1.3441 1.3441 1.0618 1.0618 0.7082 0.7082 0.6739 0.6739 0.7442 0.6955 0.5578 0.5578 0.5352 0.4622 0.3884 0.1497 0.3607 0.3516 0.1655 0.1676 0.1716 0.3271 0.3103 0.3013 0.1938 0.2015 0.2105 0.2835 0.2652 0.2540 0.2502 0.2420 0.2420 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.98755076 Ewald energy TEWEN = 355080.02464644 -Hartree energ DENC = -404955.01742183 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.09658957 PAW double counting = 61544.84709498 -59923.45729134 entropy T*S EENTRO = -0.00021148 eigenvalues EBANDS = -2574.80968708 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.37809667 eV energy without entropy = -417.37788519 energy(sigma->0) = -417.37802617 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8446 total energy-change (2. order) :-0.1069229E-02 (-0.4927146E-05) number of electron 674.0000011 magnetization -0.0133239 augmentation part 200.2405534 magnetization -0.0124638 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.005415 electrons x Angstroem Tr[quadrupol] -14315.232208 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction 0.174215 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47055E-02 rms(broyden)= 0.47053E-02 rms(prec ) = 0.63757E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5422 23.3709 12.0657 2.6095 2.6095 1.8119 1.8119 2.2494 1.3616 1.3616 1.3582 0.8592 0.8592 0.7075 0.7075 0.7591 0.6676 0.6676 0.5443 0.5443 0.5344 0.5344 0.4354 0.1458 0.3742 0.3504 0.3601 0.1656 0.1675 0.1716 0.3168 0.3168 0.2968 0.1939 0.2015 0.2105 0.2779 0.2642 0.2540 0.2503 0.2411 0.2411 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.82655220 Ewald energy TEWEN = 355080.02464644 -Hartree energ DENC = -404956.10083334 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.10426739 PAW double counting = 61543.41087979 -59921.99090399 entropy T*S EENTRO = -0.00021419 eigenvalues EBANDS = -2573.60419351 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.37916589 eV energy without entropy = -417.37895171 energy(sigma->0) = -417.37909450 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7309 total energy-change (2. order) :-0.1677057E-02 (-0.2296011E-05) number of electron 674.0000011 magnetization -0.0313496 augmentation part 200.2405727 magnetization -0.0258198 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.003453 electrons x Angstroem Tr[quadrupol] -14315.248208 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.111103 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31483E-02 rms(broyden)= 0.31481E-02 rms(prec ) = 0.37223E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5349 23.4268 12.0665 2.6584 2.6584 2.4611 1.8332 1.8332 1.3790 1.3790 1.3682 0.9859 0.9859 0.6693 0.6693 0.7082 0.7082 0.7666 0.6013 0.6013 0.5569 0.5569 0.4464 0.1434 0.3715 0.3715 0.3480 0.3480 0.1656 0.1674 0.1717 0.3158 0.3158 0.1938 0.2015 0.2098 0.2954 0.2755 0.2641 0.2540 0.2501 0.2412 0.2412 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.76344031 Ewald energy TEWEN = 355080.02464644 -Hartree energ DENC = -404956.72650668 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.10477526 PAW double counting = 61542.78198397 -59921.36037662 entropy T*S EENTRO = -0.00019467 eigenvalues EBANDS = -2572.91924428 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.38084295 eV energy without entropy = -417.38064828 energy(sigma->0) = -417.38077806 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7009 total energy-change (2. order) :-0.1019317E-02 (-0.1433628E-05) number of electron 674.0000011 magnetization -0.0247069 augmentation part 200.2409243 magnetization -0.0153373 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.000770 electrons x Angstroem Tr[quadrupol] -14315.261917 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.022482 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32666E-02 rms(broyden)= 0.32665E-02 rms(prec ) = 0.36261E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5173 23.4049 12.0953 2.6734 2.6734 2.5655 1.8501 1.8501 1.3618 1.3618 1.2685 1.2685 0.9464 0.6683 0.6683 0.7159 0.7159 0.7238 0.7099 0.5921 0.5575 0.5575 0.4432 0.4432 0.1442 0.3928 0.3620 0.3545 0.1656 0.1675 0.1717 0.3194 0.3152 0.3116 0.1938 0.2015 0.2099 0.2942 0.2729 0.2641 0.2542 0.2501 0.2412 0.2412 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.67481969 Ewald energy TEWEN = 355080.02464644 -Hartree energ DENC = -404957.29529073 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.10540517 PAW double counting = 61542.33861342 -59920.91791656 entropy T*S EENTRO = -0.00018488 eigenvalues EBANDS = -2572.26258813 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.38186227 eV energy without entropy = -417.38167738 energy(sigma->0) = -417.38180064 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6535 total energy-change (2. order) :-0.4985868E-03 (-0.6716482E-06) number of electron 674.0000011 magnetization -0.0063966 augmentation part 200.2408759 magnetization 0.0021228 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.001146 electrons x Angstroem Tr[quadrupol] -14315.271191 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.030037 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26538E-02 rms(broyden)= 0.26536E-02 rms(prec ) = 0.30629E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5181 23.3376 12.1594 3.0654 2.6297 2.6297 1.8316 1.8316 1.6502 1.3380 1.3380 1.4223 0.8804 0.8804 0.6979 0.6979 0.8032 0.7064 0.7064 0.5885 0.5885 0.5565 0.5565 0.4573 0.1442 0.3889 0.3656 0.3572 0.3454 0.1656 0.1675 0.1716 0.3168 0.3168 0.1938 0.2015 0.2096 0.2971 0.2833 0.2686 0.2634 0.2541 0.2501 0.2412 0.2412 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.62230061 Ewald energy TEWEN = 355080.02464644 -Hartree energ DENC = -404957.72220093 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.10655228 PAW double counting = 61542.18814341 -59920.76719589 entropy T*S EENTRO = -0.00018482 eigenvalues EBANDS = -2571.78505528 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.38236086 eV energy without entropy = -417.38217604 energy(sigma->0) = -417.38229925 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6813 total energy-change (2. order) :-0.6836351E-03 (-0.9758825E-06) number of electron 674.0000011 magnetization -0.0070596 augmentation part 200.2405199 magnetization -0.0022493 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.003570 electrons x Angstroem Tr[quadrupol] -14315.285634 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.072269 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16010E-02 rms(broyden)= 0.16007E-02 rms(prec ) = 0.18912E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4248 17.2995 12.1935 3.3258 2.4978 2.3640 1.9996 1.5330 1.5330 1.1581 1.1581 0.7038 0.7038 0.9055 0.8316 0.6504 0.6504 0.6830 0.5338 0.4762 0.4762 0.4361 0.3997 0.3432 0.3432 0.1533 0.1673 0.1655 0.1717 0.1935 0.2011 0.3293 0.3198 0.2965 0.2792 0.2704 0.2566 0.2566 0.2506 0.2413 0.2381 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.58006804 Ewald energy TEWEN = 355080.02464644 -Hartree energ DENC = -404958.39285172 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.10881539 PAW double counting = 61542.01841916 -59920.59634649 entropy T*S EENTRO = -0.00018744 eigenvalues EBANDS = -2571.07624118 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.38304449 eV energy without entropy = -417.38285705 energy(sigma->0) = -417.38298201 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6492 total energy-change (2. order) :-0.5033183E-03 (-0.5564369E-06) number of electron 674.0000011 magnetization -0.0078302 augmentation part 200.2401424 magnetization -0.0033806 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.006838 electrons x Angstroem Tr[quadrupol] -14315.277734 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction -0.403637 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22100E-02 rms(broyden)= 0.22098E-02 rms(prec ) = 0.30991E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4409 17.8070 12.1796 3.8907 2.4904 2.4904 1.5251 1.5251 1.9853 1.7140 0.9476 0.9476 0.8969 0.7027 0.7027 0.6624 0.6624 0.6463 0.6463 0.4959 0.4719 0.4719 0.1278 0.3974 0.3748 0.3443 0.3443 0.1672 0.1656 0.1718 0.1934 0.2011 0.3261 0.3179 0.2964 0.2793 0.2698 0.2563 0.2499 0.2499 0.2415 0.2378 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.24869887 Ewald energy TEWEN = 355080.02464644 -Hartree energ DENC = -404958.81351310 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.11016071 PAW double counting = 61541.67401095 -59920.24955321 entropy T*S EENTRO = -0.00018757 eigenvalues EBANDS = -2570.32844421 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.38354781 eV energy without entropy = -417.38336024 energy(sigma->0) = -417.38348529 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5719 total energy-change (2. order) :-0.5233362E-03 (-0.5286599E-06) number of electron 674.0000011 magnetization -0.0048151 augmentation part 200.2401030 magnetization -0.0008896 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.009464 electrons x Angstroem Tr[quadrupol] -14315.275715 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction -0.699835 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16691E-02 rms(broyden)= 0.16688E-02 rms(prec ) = 0.23724E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4325 17.8113 12.2180 4.1031 2.5932 2.4290 1.5423 1.5423 2.0744 1.8469 1.0100 1.0100 0.8947 0.7051 0.7051 0.6611 0.6611 0.6568 0.6568 0.5578 0.4708 0.4708 0.1303 0.3964 0.3763 0.1672 0.1655 0.1718 0.3575 0.3338 0.3338 0.1936 0.2014 0.3224 0.3195 0.2956 0.2794 0.2693 0.2556 0.2495 0.2495 0.2366 0.2415 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.95250027 Ewald energy TEWEN = 355080.02464644 -Hartree energ DENC = -404959.13078813 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.11088935 PAW double counting = 61541.48840493 -59920.06467705 entropy T*S EENTRO = -0.00017831 eigenvalues EBANDS = -2569.71550196 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.38407114 eV energy without entropy = -417.38389284 energy(sigma->0) = -417.38401171 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.1805100E-03 (-0.2232637E-06) number of electron 674.0000011 magnetization -0.0083826 augmentation part 200.2400654 magnetization -0.0052838 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.009705 electrons x Angstroem Tr[quadrupol] -14315.276753 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction -0.746629 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60965E-03 rms(broyden)= 0.60886E-03 rms(prec ) = 0.65757E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4387 18.4073 12.2193 4.6170 2.5747 2.3206 2.2067 1.5434 1.5434 1.7975 1.0445 1.0445 0.7550 0.7550 0.8896 0.8222 0.6665 0.6665 0.4780 0.4780 0.5631 0.5272 0.5272 0.0771 0.3978 0.3764 0.3529 0.3529 0.3240 0.3159 0.1656 0.1670 0.1719 0.2014 0.1938 0.2154 0.2965 0.2832 0.2708 0.2641 0.2418 0.2461 0.2525 0.2494 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.90570588 Ewald energy TEWEN = 355080.02464644 -Hartree energ DENC = -404959.24615203 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.11115774 PAW double counting = 61541.49496971 -59920.07181507 entropy T*S EENTRO = -0.00017457 eigenvalues EBANDS = -2569.55322307 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.38425165 eV energy without entropy = -417.38407709 energy(sigma->0) = -417.38419347 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6000 total energy-change (2. order) :-0.2117165E-03 (-0.2743553E-06) number of electron 674.0000011 magnetization -0.0126172 augmentation part 200.2400022 magnetization -0.0094374 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.009677 electrons x Angstroem Tr[quadrupol] -14315.282492 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction -0.715608 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13160E-02 rms(broyden)= 0.13156E-02 rms(prec ) = 0.18290E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4200 18.3697 12.1895 4.6103 2.5858 2.3297 2.1973 1.6043 1.6043 1.7977 0.9883 0.9883 0.7664 0.7664 0.9157 0.8654 0.5787 0.5787 0.6738 0.6738 0.5681 0.5379 0.5379 0.0574 0.3984 0.3883 0.3797 0.3402 0.3402 0.3235 0.3156 0.1656 0.1671 0.1718 0.2005 0.1937 0.2126 0.2965 0.2806 0.2672 0.2625 0.2418 0.2461 0.2489 0.2525 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.93672707 Ewald energy TEWEN = 355080.02464644 -Hartree energ DENC = -404959.46904489 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.11177542 PAW double counting = 61541.32822154 -59919.90521672 entropy T*S EENTRO = -0.00016664 eigenvalues EBANDS = -2569.36203891 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.38446337 eV energy without entropy = -417.38429673 energy(sigma->0) = -417.38440782 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3330 total energy-change (2. order) :-0.5319803E-04 (-0.3952836E-07) number of electron 674.0000011 magnetization -0.0076122 augmentation part 200.2400093 magnetization -0.0035013 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.009749 electrons x Angstroem Tr[quadrupol] -14315.281393 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction -0.720914 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98160E-03 rms(broyden)= 0.98119E-03 rms(prec ) = 0.12155E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2378 11.8833 8.1946 2.1400 2.1400 3.0774 2.7784 2.3811 2.2091 1.4379 1.1911 0.7412 0.7412 0.8489 0.7896 0.7896 0.0501 0.6347 0.5534 0.5534 0.5321 0.5321 0.5315 0.4020 0.3695 0.1666 0.1654 0.1719 0.1932 0.2091 0.3368 0.3205 0.3205 0.3048 0.2947 0.2725 0.2660 0.2416 0.2452 0.2521 0.2503 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.93142121 Ewald energy TEWEN = 355080.02464644 -Hartree energ DENC = -404959.48595738 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.11171159 PAW double counting = 61541.28332633 -59919.86034866 entropy T*S EENTRO = -0.00017010 eigenvalues EBANDS = -2569.33977932 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.38451657 eV energy without entropy = -417.38434647 energy(sigma->0) = -417.38445987 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3836 total energy-change (2. order) :-0.1042262E-03 (-0.1169941E-06) number of electron 674.0000011 magnetization -0.0072247 augmentation part 200.2399679 magnetization -0.0042543 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.009881 electrons x Angstroem Tr[quadrupol] -14315.281787 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction -0.701192 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68347E-03 rms(broyden)= 0.68287E-03 rms(prec ) = 0.83563E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2453 11.9886 8.9079 2.1518 2.1518 3.0673 2.7559 2.4503 2.2748 1.4311 1.3762 0.7372 0.7372 0.8498 0.7998 0.7998 0.0516 0.6493 0.5592 0.5592 0.5469 0.5469 0.5367 0.4074 0.3902 0.1667 0.1654 0.1719 0.1932 0.2092 0.3423 0.3329 0.3198 0.2964 0.3036 0.3036 0.2730 0.2662 0.2410 0.2448 0.2504 0.2509 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.95114287 Ewald energy TEWEN = 355080.02464644 -Hartree energ DENC = -404959.57265141 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.11201728 PAW double counting = 61541.32745152 -59919.90503130 entropy T*S EENTRO = -0.00016806 eigenvalues EBANDS = -2569.27266144 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.38462080 eV energy without entropy = -417.38445273 energy(sigma->0) = -417.38456478 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2873 total energy-change (2. order) :-0.7558124E-04 (-0.2651222E-07) number of electron 674.0000011 magnetization -0.0066815 augmentation part 200.2399718 magnetization -0.0040019 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.009672 electrons x Angstroem Tr[quadrupol] -14315.281736 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction -0.657465 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75053E-03 rms(broyden)= 0.74998E-03 rms(prec ) = 0.98674E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2575 12.1111 9.5412 3.2801 2.1937 2.1937 2.6130 2.6130 2.2814 1.4938 1.4348 0.7434 0.7434 0.8274 0.8274 0.8506 0.0514 0.6851 0.5705 0.5705 0.6033 0.5246 0.5246 0.4777 0.3986 0.1666 0.1654 0.1720 0.1932 0.3574 0.2094 0.3382 0.3202 0.3202 0.3055 0.2988 0.2884 0.2733 0.2661 0.2409 0.2446 0.2506 0.2506 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.99487041 Ewald energy TEWEN = 355080.02464644 -Hartree energ DENC = -404959.58721330 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.11198980 PAW double counting = 61541.32879027 -59919.90656269 entropy T*S EENTRO = -0.00016738 eigenvalues EBANDS = -2569.30168324 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.38469638 eV energy without entropy = -417.38452900 energy(sigma->0) = -417.38464058 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3002 total energy-change (2. order) :-0.9956108E-04 (-0.2563929E-07) number of electron 674.0000011 magnetization -0.0052663 augmentation part 200.2399982 magnetization -0.0029681 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.009364 electrons x Angstroem Tr[quadrupol] -14315.279281 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction -0.608595 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53244E-03 rms(broyden)= 0.53167E-03 rms(prec ) = 0.66832E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2706 12.1322 9.6667 3.2535 2.2205 2.2205 2.7849 2.7849 2.3315 1.9607 1.4260 1.1278 0.7637 0.7637 0.8520 0.7117 0.7117 0.0512 0.6499 0.5455 0.5455 0.5910 0.5404 0.5404 0.4787 0.3975 0.3555 0.1665 0.1654 0.1719 0.3360 0.1932 0.2043 0.3193 0.3045 0.2957 0.3102 0.2280 0.2740 0.2659 0.2416 0.2538 0.2492 0.2470 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.04374013 Ewald energy TEWEN = 355080.02464644 -Hartree energ DENC = -404959.55899736 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.11178111 PAW double counting = 61541.35050014 -59919.92843723 entropy T*S EENTRO = -0.00016911 eigenvalues EBANDS = -2569.37849337 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.38479594 eV energy without entropy = -417.38462683 energy(sigma->0) = -417.38473957 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4058 total energy-change (2. order) :-0.1284226E-03 (-0.8053400E-07) number of electron 674.0000011 magnetization -0.0036558 augmentation part 200.2399591 magnetization -0.0019282 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.009197 electrons x Angstroem Tr[quadrupol] -14315.276660 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction -0.570330 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34606E-03 rms(broyden)= 0.34486E-03 rms(prec ) = 0.36263E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2627 12.1518 9.7159 2.2025 2.2025 3.2421 3.0593 2.8008 2.3474 2.0161 1.4026 1.2263 0.7575 0.7575 0.8475 0.7224 0.7224 0.0440 0.6172 0.6172 0.6603 0.6008 0.5293 0.5293 0.4947 0.3975 0.3551 0.1664 0.1654 0.1719 0.1931 0.2018 0.2165 0.3360 0.3374 0.3091 0.3091 0.2985 0.2985 0.2753 0.2660 0.2538 0.2419 0.2493 0.2468 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.08200562 Ewald energy TEWEN = 355080.02464644 -Hartree energ DENC = -404959.57154807 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.11175299 PAW double counting = 61541.37049829 -59919.94833274 entropy T*S EENTRO = -0.00017096 eigenvalues EBANDS = -2569.40440924 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.38492436 eV energy without entropy = -417.38475340 energy(sigma->0) = -417.38486737 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3041 total energy-change (2. order) :-0.6051046E-04 (-0.2482661E-07) number of electron 674.0000011 magnetization -0.0017029 augmentation part 200.2399537 magnetization -0.0004576 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.009034 electrons x Angstroem Tr[quadrupol] -14315.275943 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction -0.533252 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23865E-03 rms(broyden)= 0.23693E-03 rms(prec ) = 0.25607E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1255 12.1934 3.8407 3.2018 3.2018 2.2432 2.2432 2.0211 1.2071 1.2071 1.1941 0.9364 0.9364 0.7177 0.7177 0.7649 0.0249 0.6813 0.6033 0.6033 0.5585 0.5585 0.4520 0.4520 0.3929 0.3617 0.1649 0.1718 0.1933 0.1952 0.3268 0.3174 0.2100 0.3002 0.2831 0.2780 0.2713 0.2414 0.2542 0.2511 0.2465 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.11908371 Ewald energy TEWEN = 355080.02464644 -Hartree energ DENC = -404959.57081253 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.11171400 PAW double counting = 61541.40064517 -59919.97848511 entropy T*S EENTRO = -0.00017238 eigenvalues EBANDS = -2569.44223749 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.38498487 eV energy without entropy = -417.38481249 energy(sigma->0) = -417.38492741 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2884 total energy-change (2. order) :-0.4348053E-04 (-0.2265938E-07) number of electron 674.0000011 magnetization -0.0026828 augmentation part 200.2399380 magnetization -0.0019704 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.008856 electrons x Angstroem Tr[quadrupol] -14315.276162 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction -0.496318 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19546E-03 rms(broyden)= 0.19336E-03 rms(prec ) = 0.25019E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1419 12.2213 4.7849 3.2021 3.2021 2.3073 2.3073 2.0319 1.3695 1.1869 1.1869 0.9286 0.9286 0.7012 0.7012 0.7874 0.7874 0.0241 0.6196 0.6196 0.5701 0.5701 0.4882 0.4882 0.3941 0.3621 0.3621 0.1648 0.1718 0.1842 0.1923 0.2067 0.3251 0.3182 0.3015 0.2843 0.2737 0.2676 0.2415 0.2541 0.2468 0.2511 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.15601734 Ewald energy TEWEN = 355080.02464644 -Hartree energ DENC = -404959.57964929 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.11173098 PAW double counting = 61541.42138080 -59919.99904351 entropy T*S EENTRO = -0.00017259 eigenvalues EBANDS = -2569.47057183 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.38502835 eV energy without entropy = -417.38485576 energy(sigma->0) = -417.38497082 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3142 total energy-change (2. order) :-0.5338544E-04 (-0.3375279E-07) number of electron 674.0000011 magnetization -0.0031919 augmentation part 200.2399490 magnetization -0.0023687 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.008684 electrons x Angstroem Tr[quadrupol] -14315.276578 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction -0.434895 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18109E-03 rms(broyden)= 0.17883E-03 rms(prec ) = 0.19610E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1743 12.2386 6.2559 3.1514 3.1514 2.3995 2.3995 2.1559 1.6064 1.0449 1.0449 1.1138 1.1138 0.9802 0.6960 0.6960 0.7932 0.0241 0.6275 0.6275 0.5642 0.5642 0.4966 0.4966 0.3930 0.3583 0.3651 0.1648 0.1827 0.1719 0.1923 0.2025 0.3326 0.3189 0.3043 0.2965 0.2817 0.2735 0.2358 0.2548 0.2548 0.2444 0.2493 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.21744045 Ewald energy TEWEN = 355080.02464644 -Hartree energ DENC = -404959.56056550 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.11159098 PAW double counting = 61541.41244554 -59919.99005922 entropy T*S EENTRO = -0.00017270 eigenvalues EBANDS = -2569.55104105 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.38508174 eV energy without entropy = -417.38490904 energy(sigma->0) = -417.38502417 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3300 total energy-change (2. order) :-0.4354245E-04 (-0.4957420E-07) number of electron 674.0000011 magnetization -0.0018823 augmentation part 200.2399541 magnetization -0.0010522 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.008464 electrons x Angstroem Tr[quadrupol] -14315.286242 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction -0.196568 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17689E-03 rms(broyden)= 0.17457E-03 rms(prec ) = 0.19090E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2002 12.2841 7.7333 3.1001 3.1001 2.2828 2.2828 2.1591 1.7428 1.2561 1.2561 1.0988 1.0604 1.0604 0.6957 0.6957 0.7961 0.0245 0.6403 0.6403 0.5884 0.5884 0.5889 0.4519 0.4519 0.3936 0.3733 0.3668 0.1647 0.1716 0.1786 0.1915 0.1944 0.3263 0.3184 0.3014 0.2854 0.2307 0.2732 0.2447 0.2447 0.2528 0.2590 0.2590 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.45576759 Ewald energy TEWEN = 355080.02464644 -Hartree energ DENC = -404959.54694778 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.11149191 PAW double counting = 61541.40876192 -59919.98630760 entropy T*S EENTRO = -0.00017304 eigenvalues EBANDS = -2569.80299805 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.38512528 eV energy without entropy = -417.38495224 energy(sigma->0) = -417.38506760 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3215 total energy-change (2. order) :-0.2144414E-04 (-0.3234146E-07) number of electron 674.0000011 magnetization -0.0012717 augmentation part 200.2399389 magnetization -0.0007866 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.008592 electrons x Angstroem Tr[quadrupol] -14315.287751 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction -0.148281 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19603E-03 rms(broyden)= 0.19393E-03 rms(prec ) = 0.27454E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2044 12.2981 8.3956 3.1444 3.1444 2.0548 2.0548 2.2050 2.1439 1.2579 1.2579 1.1373 1.0666 1.0666 0.8442 0.6904 0.6904 0.6898 0.6898 0.0256 0.6030 0.6030 0.5864 0.5067 0.4276 0.4276 0.3920 0.3592 0.1648 0.1716 0.1767 0.1882 0.1944 0.3374 0.3279 0.3181 0.3014 0.2861 0.2289 0.2732 0.2447 0.2447 0.2529 0.2582 0.2622 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.50405456 Ewald energy TEWEN = 355080.02464644 -Hartree energ DENC = -404959.53836480 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.11145513 PAW double counting = 61541.41565723 -59919.99308070 entropy T*S EENTRO = -0.00017439 eigenvalues EBANDS = -2569.85997352 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.38514672 eV energy without entropy = -417.38497234 energy(sigma->0) = -417.38508859 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2357 total energy-change (2. order) :-0.6592258E-05 (-0.6536414E-08) number of electron 674.0000011 magnetization -0.0012717 augmentation part 200.2399389 magnetization -0.0007866 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.008591 electrons x Angstroem Tr[quadrupol] -14315.289002 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction -0.122633 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.52970293 Ewald energy TEWEN = 355080.02464644 -Hartree energ DENC = -404959.54233315 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.11147366 PAW double counting = 61541.41705902 -59919.99448820 entropy T*S EENTRO = -0.00017383 eigenvalues EBANDS = -2569.88167350 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.38515332 eV energy without entropy = -417.38497948 energy(sigma->0) = -417.38509537 -------------------------------------------------------------------------------------------------------- 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 -73.9101 2 -73.9007 3 -73.9072 4 -73.9118 5 -73.9051 6 -73.8980 7 -73.9016 8 -73.8992 9 -73.9182 10 -73.9014 11 -73.9120 12 -73.8968 13 -73.9117 14 -73.9167 15 -73.9131 16 -73.9068 17 -74.4294 18 -74.4346 19 -74.4147 20 -74.4205 21 -74.4245 22 -74.4239 23 -74.4114 24 -74.4343 25 -74.4168 26 -74.4192 27 -74.4257 28 -74.4228 29 -74.4327 30 -74.4352 31 -74.4321 32 -74.4213 33 -74.4290 34 -74.4166 35 -74.4447 36 -74.4286 37 -74.4270 38 -74.4188 39 -74.4212 40 -74.4319 41 -74.4130 42 -74.4116 43 -74.4187 44 -74.4093 45 -74.4071 46 -74.4231 47 -74.4715 48 -74.4153 49 -73.8865 50 -73.9145 51 -73.9404 52 -73.9310 53 -74.0915 54 -73.8766 55 -73.9120 56 -73.9258 57 -73.9257 58 -73.9040 59 -73.9226 60 -73.9017 61 -73.9231 62 -73.9217 63 -73.8890 64 -73.9259 65 -40.4502 66 -40.3045 67 -39.6915 68 -40.5303 69 -76.6981 70 -76.8236 71 -76.7328 72 -75.7480 73 -95.0356 E-fermi : -0.2570 XC(G=0): -5.1178 alpha+bet : -5.3840 Fermi energy: -0.2569547934 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.2845 1.00000 2 -21.2929 1.00000 3 -20.8314 1.00000 4 -20.5037 1.00000 5 -12.7152 1.00000 6 -9.9866 1.00000 7 -9.8543 1.00000 8 -9.1591 1.00000 9 -8.5027 1.00000 10 -8.0258 1.00000 11 -8.0189 1.00000 12 -8.0163 1.00000 13 -8.0146 1.00000 14 -8.0109 1.00000 15 -8.0079 1.00000 16 -7.4523 1.00000 17 -7.3387 1.00000 18 -7.2413 1.00000 19 -7.0915 1.00000 20 -7.0868 1.00000 21 -7.0821 1.00000 22 -6.9839 1.00000 23 -6.9441 1.00000 24 -6.9416 1.00000 25 -6.9395 1.00000 26 -6.9310 1.00000 27 -6.9266 1.00000 28 -6.9250 1.00000 29 -6.9223 1.00000 30 -6.9165 1.00000 31 -6.8001 1.00000 32 -6.4923 1.00000 33 -6.4823 1.00000 34 -6.4799 1.00000 35 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Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.76453 E6 (eV) : -19.9720 E8 (eV) : -17.7925 % 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 390488.23720390184.48716************ -220.56480 -199.18935 1.12696 Hartree400782.71028400500.80711************ -166.60797 -175.42236 29.38711 E(xc) -2991.66856 -2991.54902 -3009.68336 -0.20837 -0.12276 -0.16096 Local ************************809769.71998 375.42808 380.18899 -36.48175 n-local 306.22590 300.64008 241.06908 1.12427 2.43279 2.10813 augment 3337.64647 3338.63709 3448.95782 0.21947 -1.44817 -0.51866 Kinetic 9882.94678 9864.80946 10138.77648 10.06701 -4.87761 4.91965 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -39.74113 -39.67337 -26.83646 0.02247 0.01776 -0.01489 ------------------------------------------------------------------------------------- Total -66.74606 -67.05327 -1.26178 -0.51985 1.57929 0.36559 in kB -34.57827 -34.73742 -0.65367 -0.26931 0.81816 0.18940 external pressure = -23.32 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- 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 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.538E+00 0.724E-01 0.288E+04 0.522E+00 -.583E-01 -.288E+04 0.172E-01 -.122E-01 -.105E+01 -.344E-03 0.115E-04 -.137E-02 0.381E+00 0.394E+00 0.288E+04 -.383E+00 -.373E+00 -.288E+04 0.251E-02 -.152E-01 -.992E+00 -.218E-03 -.243E-03 -.143E-02 0.917E+00 -.428E+00 0.287E+04 -.872E+00 0.428E+00 -.287E+04 -.442E-01 0.441E-02 -.103E+01 0.187E-03 0.162E-03 -.141E-02 0.149E+01 -.978E-02 0.287E+04 -.148E+01 0.443E-01 -.287E+04 -.749E-02 -.313E-01 -.101E+01 0.221E-03 -.127E-04 -.149E-02 0.690E+00 0.147E+00 0.288E+04 -.694E+00 -.158E+00 -.287E+04 -.174E-02 0.144E-01 -.106E+01 -.227E-03 -.128E-03 -.146E-02 0.112E+01 0.180E+01 0.287E+04 -.109E+01 -.174E+01 -.287E+04 -.294E-01 -.620E-01 -.107E+01 0.176E-03 0.291E-04 -.136E-02 0.179E+00 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-.537E-04 -.539E-04 0.709E-03 ----------------------------------------------------------------------------------------------- -.473E+02 -.127E+02 0.192E+02 0.426E-12 -.355E-12 -.102E-10 0.473E+02 0.127E+02 -.190E+02 -.112E-04 -.288E-03 -.170E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 10.99202 6.36139 0.03325 0.000796 0.001939 -0.014808 9.60833 8.76279 0.02894 0.000882 0.004766 -0.017063 8.22305 6.36205 0.03786 0.001202 0.005516 -0.011479 6.83545 8.76205 0.03925 0.002503 0.003344 0.001877 12.37801 3.96021 0.03538 -0.006675 0.003763 -0.019838 10.99466 1.55959 0.03598 0.000040 -0.001488 -0.002653 9.60822 3.96163 0.03476 0.002981 0.002233 -0.004987 2.67731 1.56091 0.02742 0.002004 -0.004304 -0.018258 15.15195 8.76221 0.04310 0.001438 0.004692 0.001238 13.76350 6.36250 0.03414 0.000489 0.007361 -0.020304 12.37777 8.76248 0.03501 0.000895 0.003317 -0.014642 5.45091 6.36114 0.03629 0.002396 0.007400 -0.010448 8.22152 1.56029 0.03483 0.003481 0.001882 -0.006923 6.83726 3.96078 0.04035 0.006296 0.000589 -0.016600 5.44985 1.55956 0.03577 0.002964 0.000238 -0.018333 4.06417 3.95988 0.03503 0.001100 0.003437 -0.030433 12.37792 7.15876 2.32662 -0.000553 0.001353 0.001392 10.99014 4.75741 2.33115 -0.001319 -0.004070 0.006008 9.60587 7.16108 2.32897 0.005617 0.003609 0.000206 13.76462 4.75850 2.32185 -0.002917 0.001012 -0.016102 10.99256 9.55838 2.32998 -0.001449 -0.003454 0.006500 4.06420 2.35660 2.32513 -0.002434 -0.006702 -0.014802 8.22318 9.55898 2.32387 0.005745 -0.006199 0.015882 12.37976 2.35475 2.32908 -0.009830 -0.017553 -0.012348 8.22021 4.76033 2.33485 0.003544 -0.003117 -0.001065 6.83338 7.15686 2.33715 -0.001464 -0.005432 0.010593 5.45026 4.75815 2.33022 -0.002210 -0.003011 -0.010353 15.15361 7.15625 2.33423 -0.000957 -0.005559 0.010238 9.60916 2.35595 2.32854 0.000913 -0.011852 0.011020 13.76416 9.55862 2.33156 -0.000957 -0.005508 0.011050 6.83526 2.35790 2.33204 0.006372 -0.007565 -0.001855 16.53757 9.54808 2.34379 0.001714 -0.009648 0.018402 5.45611 3.14925 4.58381 -0.016988 -0.021119 -0.035980 4.05802 5.54854 4.57318 -0.006750 -0.018864 -0.040410 2.66679 3.14697 4.57367 -0.016654 -0.012805 -0.037351 12.37097 5.54769 4.57725 -0.000874 -0.006903 -0.010238 6.83958 0.75494 4.58841 0.000204 -0.009179 -0.003203 10.99210 7.95102 4.58590 -0.000547 -0.001825 -0.004818 4.06233 0.75151 4.58417 -0.004695 -0.000823 -0.003449 13.76389 7.95917 4.58384 -0.001600 -0.008080 0.000207 9.60446 5.54803 4.59292 0.018253 -0.012310 -0.023154 8.23070 3.15063 4.59023 0.013013 -0.012501 -0.008664 6.83632 5.54929 4.59305 -0.024123 -0.019586 -0.036832 10.98713 3.15028 4.59280 -0.007320 -0.019116 0.004360 8.22168 7.95367 4.58699 -0.003753 0.019942 -0.022764 1.28709 0.74855 4.58579 -0.002172 -0.020320 0.011773 5.45032 7.93538 4.62077 -0.002758 -0.016856 0.006570 9.60894 0.75097 4.59025 0.000681 -0.014104 0.014838 6.84996 3.91844 6.88145 -0.011006 -0.018938 -0.036981 5.45059 1.53417 6.88613 -0.016525 -0.011460 -0.003223 4.03468 3.90464 6.82801 -0.003560 -0.009203 -0.037109 8.22162 1.54170 6.90108 0.003523 -0.011308 0.001124 5.44397 6.32466 6.88148 -0.010587 -0.040108 0.055048 15.14053 8.75395 6.89336 -0.005276 -0.023524 0.020252 13.73502 6.35216 6.84767 0.000323 -0.020257 -0.018736 12.37202 8.75083 6.88497 -0.002180 -0.016741 0.011541 2.66936 1.53188 6.88369 -0.013643 -0.007503 -0.005969 12.36411 3.94173 6.88672 -0.005792 -0.010907 -0.014182 10.98806 1.54352 6.88940 -0.003388 -0.011259 0.025214 9.60668 3.93850 6.92022 -0.009174 -0.003606 -0.002700 9.60502 8.74108 6.88413 0.001362 0.003489 0.011067 8.22931 6.34450 6.87941 0.001210 0.010629 -0.082463 6.84146 8.75042 6.89072 -0.016561 -0.009119 0.029472 10.98520 6.34281 6.88731 -0.000781 0.000754 0.006567 8.55459 3.25529 9.48031 -0.156754 0.108213 -0.560791 8.12040 5.38648 8.97556 0.009201 -0.523608 -0.800003 5.49570 4.84571 9.53603 0.057902 0.106446 0.278469 4.91849 6.30212 9.52068 -0.049708 0.252850 0.407254 8.03338 5.70860 9.89844 0.119600 0.611469 1.644390 4.87692 5.45551 9.05132 -0.037096 0.102673 -0.134466 8.50504 3.30650 10.45667 0.414956 -0.024691 0.896215 6.31986 4.30649 11.04541 0.291162 0.250513 0.145355 7.76473 4.61469 11.09818 -0.523733 -0.491341 -1.477342 ----------------------------------------------------------------------------------- total drift: -0.000424 0.000148 -0.003157 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.1496802712 eV energy without entropy= -455.1495064362 energy(sigma->0) = -455.14962233 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 7.792 13 0.375 0.214 7.202 7.791 14 0.375 0.214 7.202 7.791 15 0.375 0.214 7.202 7.791 16 0.375 0.214 7.203 7.792 17 0.366 0.273 7.197 7.836 18 0.366 0.273 7.196 7.835 19 0.365 0.273 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 7.837 23 0.365 0.273 7.199 7.837 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 7.838 28 0.365 0.273 7.198 7.837 29 0.365 0.273 7.196 7.834 30 0.366 0.274 7.196 7.836 31 0.366 0.273 7.197 7.836 32 0.365 0.273 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 7.836 41 0.365 0.273 7.199 7.837 42 0.365 0.272 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 7.793 51 0.371 0.213 7.216 7.801 52 0.377 0.218 7.201 7.795 53 0.356 0.225 7.192 7.774 54 0.374 0.212 7.208 7.795 55 0.375 0.213 7.212 7.799 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 7.792 60 0.377 0.218 7.206 7.801 61 0.376 0.215 7.202 7.793 62 0.379 0.221 7.215 7.815 63 0.374 0.213 7.207 7.793 64 0.376 0.216 7.202 7.793 65 1.151 0.639 0.348 2.138 66 1.158 0.686 0.350 2.195 67 1.134 0.664 0.341 2.139 68 1.181 0.636 0.358 2.175 69 0.150 0.637 0.000 0.786 70 0.147 0.641 0.000 0.788 71 0.149 0.637 0.000 0.786 72 0.153 0.627 0.000 0.780 73 0.522 0.664 0.097 1.284 -------------------------------------------------- tot 29.43 21.46 462.34 513.23 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): 5778.906 User time (sec): 4639.464 System time (sec): 1139.442 Elapsed time (sec): 5783.162 Maximum memory used (kb): 209896. Average memory used (kb): N/A Minor page faults: 563355 Major page faults: 7 Voluntary context switches: 3244