vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/ build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.19 07:39:51 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.660 0.663 0.001- 3 2.77 7 2.77 2 2.77 10 2.77 11 2.77 5 2.77 17 2.80 19 2.80 18 2.80 2 0.410 0.913 0.001- 11 2.77 15 2.77 1 2.77 3 2.77 4 2.77 8 2.77 23 2.80 21 2.80 19 2.81 3 0.410 0.663 0.001- 1 2.77 7 2.77 2 2.77 14 2.77 12 2.77 4 2.77 19 2.80 25 2.80 26 2.81 4 0.160 0.913 0.001- 6 2.77 8 2.77 9 2.77 2 2.77 12 2.77 3 2.77 23 2.79 32 2.80 26 2.81 5 0.910 0.412 0.001- 8 2.77 7 2.77 6 2.77 16 2.77 10 2.77 1 2.77 20 2.80 18 2.80 24 2.80 6 0.910 0.162 0.001- 8 2.77 5 2.77 4 2.77 9 2.77 7 2.77 13 2.77 29 2.80 24 2.80 32 2.82 7 0.660 0.413 0.001- 5 2.77 1 2.77 3 2.77 14 2.77 6 2.77 13 2.77 18 2.80 29 2.80 25 2.81 8 0.160 0.163 0.001- 6 2.77 5 2.77 16 2.77 4 2.77 2 2.77 15 2.77 23 2.80 24 2.80 22 2.81 9 0.910 0.913 0.001- 6 2.77 13 2.77 4 2.77 12 2.77 10 2.77 11 2.77 30 2.80 32 2.80 28 2.81 10 0.910 0.663 0.001- 1 2.77 11 2.77 9 2.77 5 2.77 12 2.77 16 2.77 17 2.80 20 2.80 28 2.81 11 0.660 0.913 0.001- 2 2.77 15 2.77 10 2.77 13 2.77 1 2.77 9 2.77 21 2.80 30 2.80 17 2.80 12 0.160 0.662 0.001- 14 2.77 4 2.77 16 2.77 3 2.77 9 2.77 10 2.77 28 2.80 26 2.80 27 2.81 13 0.660 0.162 0.001- 9 2.77 14 2.77 11 2.77 15 2.77 6 2.77 7 2.77 29 2.80 30 2.81 31 2.81 14 0.410 0.412 0.001- 13 2.77 7 2.77 12 2.77 3 2.77 15 2.77 16 2.77 25 2.80 31 2.80 27 2.80 15 0.410 0.162 0.001- 11 2.77 2 2.77 16 2.77 13 2.77 14 2.77 8 2.77 22 2.80 31 2.80 21 2.80 16 0.160 0.412 0.001- 8 2.77 15 2.77 5 2.77 12 2.77 14 2.77 10 2.77 20 2.80 22 2.80 27 2.80 17 0.744 0.746 0.080- 40 2.76 38 2.76 36 2.77 30 2.77 18 2.77 21 2.77 20 2.77 19 2.77 28 2.78 10 2.80 1 2.80 11 2.80 18 0.744 0.496 0.080- 36 2.75 41 2.77 29 2.77 17 2.77 44 2.77 24 2.77 25 2.77 19 2.77 20 2.77 5 2.80 7 2.80 1 2.80 19 0.494 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 2.80 1 2.80 2 2.81 20 0.994 0.496 0.080- 34 2.75 36 2.76 28 2.77 27 2.77 35 2.77 22 2.77 24 2.77 17 2.77 18 2.77 16 2.80 5 2.80 10 2.80 21 0.494 0.996 0.080- 39 2.76 37 2.77 38 2.77 23 2.77 19 2.77 22 2.77 31 2.77 30 2.77 17 2.77 11 2.80 15 2.80 2 2.80 22 0.244 0.246 0.080- 35 2.76 31 2.77 39 2.77 24 2.77 33 2.77 20 2.77 23 2.77 27 2.77 21 2.77 15 2.80 16 2.80 8 2.81 23 0.244 0.996 0.080- 39 2.77 24 2.77 46 2.77 21 2.77 19 2.77 22 2.77 32 2.77 45 2.77 26 2.78 4 2.79 2 2.80 8 2.80 24 0.994 0.246 0.080- 35 2.75 46 2.76 22 2.77 23 2.77 20 2.77 44 2.77 18 2.77 29 2.77 32 2.78 5 2.80 8 2.80 6 2.80 25 0.493 0.496 0.080- 41 2.76 43 2.77 26 2.77 27 2.77 42 2.77 19 2.77 31 2.77 18 2.77 29 2.78 14 2.80 3 2.80 7 2.81 26 0.244 0.745 0.081- 45 2.76 32 2.76 28 2.77 25 2.77 27 2.77 43 2.77 19 2.77 47 2.78 23 2.78 12 2.80 3 2.81 4 2.81 27 0.244 0.496 0.080- 34 2.75 28 2.77 33 2.77 26 2.77 43 2.77 20 2.77 25 2.77 31 2.77 22 2.77 14 2.80 16 2.80 12 2.81 28 0.994 0.745 0.080- 34 2.76 40 2.76 27 2.77 26 2.77 32 2.77 20 2.77 17 2.78 30 2.78 47 2.78 12 2.80 10 2.81 9 2.81 29 0.744 0.246 0.080- 42 2.77 44 2.77 18 2.77 48 2.77 30 2.77 24 2.77 31 2.78 25 2.78 32 2.78 6 2.80 13 2.80 7 2.80 30 0.744 0.995 0.080- 40 2.76 37 2.76 48 2.77 17 2.77 21 2.77 32 2.77 29 2.77 31 2.78 28 2.78 9 2.80 11 2.80 13 2.81 31 0.493 0.246 0.080- 33 2.76 37 2.77 22 2.77 42 2.77 27 2.77 21 2.77 25 2.77 30 2.78 29 2.78 14 2.80 15 2.80 13 2.81 32 0.994 0.995 0.081- 46 2.75 48 2.76 26 2.76 28 2.77 23 2.77 30 2.77 29 2.78 24 2.78 47 2.79 9 2.80 4 2.80 6 2.82 33 0.328 0.328 0.158- 51 2.76 31 2.76 27 2.77 37 2.77 43 2.77 22 2.77 42 2.77 34 2.77 39 2.78 35 2.78 49 2.79 50 2.80 34 0.077 0.578 0.158- 27 2.75 20 2.75 28 2.76 47 2.76 35 2.77 36 2.77 33 2.77 40 2.78 43 2.78 55 2.79 51 2.79 53 2.80 35 0.077 0.328 0.158- 51 2.74 24 2.75 22 2.76 20 2.77 46 2.77 36 2.77 34 2.77 39 2.77 44 2.77 33 2.78 58 2.80 57 2.81 36 0.827 0.578 0.158- 18 2.75 20 2.76 55 2.77 17 2.77 44 2.77 41 2.77 35 2.77 38 2.77 34 2.77 40 2.78 64 2.80 58 2.81 37 0.578 0.079 0.158- 30 2.76 31 2.77 48 2.77 21 2.77 33 2.77 40 2.77 42 2.77 39 2.78 38 2.78 50 2.79 56 2.80 52 2.81 38 0.577 0.828 0.158- 19 2.76 17 2.76 21 2.77 45 2.77 36 2.77 39 2.77 40 2.77 41 2.78 37 2.78 61 2.79 56 2.79 64 2.80 39 0.327 0.078 0.158- 21 2.76 23 2.77 22 2.77 45 2.77 35 2.77 38 2.77 46 2.77 33 2.78 37 2.78 57 2.80 50 2.80 61 2.80 40 0.827 0.829 0.158- 28 2.76 30 2.76 17 2.76 37 2.77 48 2.77 38 2.77 47 2.77 55 2.77 34 2.78 36 2.78 54 2.80 56 2.80 41 0.577 0.578 0.158- 42 2.76 25 2.76 44 2.76 18 2.77 43 2.77 36 2.77 38 2.78 45 2.78 19 2.78 64 2.79 62 2.79 60 2.82 42 0.578 0.328 0.158- 44 2.76 41 2.76 29 2.77 48 2.77 31 2.77 37 2.77 25 2.77 33 2.77 43 2.78 49 2.78 52 2.81 60 2.81 43 0.327 0.578 0.158- 47 2.76 25 2.77 27 2.77 41 2.77 33 2.77 26 2.77 45 2.77 42 2.78 34 2.78 53 2.79 62 2.80 49 2.81 44 0.827 0.328 0.158- 42 2.76 41 2.76 36 2.77 29 2.77 48 2.77 24 2.77 35 2.77 46 2.77 18 2.77 58 2.79 59 2.80 60 2.81 45 0.327 0.828 0.158- 26 2.76 19 2.76 39 2.77 38 2.77 47 2.77 46 2.77 43 2.77 23 2.77 41 2.78 61 2.79 63 2.79 62 2.81 46 0.077 0.078 0.158- 32 2.75 24 2.76 48 2.77 23 2.77 35 2.77 44 2.77 45 2.77 39 2.77 47 2.78 57 2.79 59 2.80 63 2.80 47 0.078 0.827 0.159- 43 2.76 34 2.76 45 2.77 40 2.77 53 2.78 26 2.78 63 2.78 28 2.78 46 2.78 54 2.78 48 2.79 32 2.79 48 0.827 0.079 0.158- 32 2.76 30 2.77 42 2.77 37 2.77 46 2.77 44 2.77 40 2.77 29 2.77 47 2.79 59 2.79 54 2.80 52 2.81 49 0.414 0.409 0.237- 52 2.74 60 2.75 50 2.77 42 2.78 62 2.78 53 2.79 33 2.79 43 2.81 51 2.81 50 0.412 0.160 0.237- 56 2.76 51 2.76 49 2.77 52 2.77 61 2.77 57 2.78 37 2.79 39 2.80 33 2.80 51 0.161 0.407 0.235- 57 2.74 35 2.74 33 2.76 50 2.76 58 2.76 34 2.79 53 2.80 49 2.81 55 2.81 52 0.661 0.161 0.238- 49 2.74 54 2.76 60 2.77 59 2.77 50 2.77 56 2.77 37 2.81 48 2.81 42 2.81 53 0.161 0.659 0.237- 68 2.64 47 2.78 43 2.79 62 2.79 49 2.79 55 2.79 34 2.80 54 2.80 51 2.80 63 2.80 54 0.910 0.912 0.237- 52 2.76 59 2.77 56 2.77 55 2.78 47 2.78 63 2.79 53 2.80 40 2.80 48 2.80 55 0.908 0.662 0.236- 64 2.75 56 2.76 36 2.77 58 2.77 40 2.77 54 2.78 34 2.79 53 2.79 51 2.81 56 0.660 0.911 0.237- 50 2.76 55 2.76 54 2.77 61 2.77 52 2.77 64 2.78 38 2.79 37 2.80 40 2.80 57 0.161 0.160 0.237- 51 2.74 63 2.75 61 2.77 59 2.77 50 2.78 58 2.78 46 2.79 39 2.80 35 2.81 58 0.910 0.411 0.237- 51 2.76 60 2.76 59 2.77 64 2.77 55 2.77 57 2.78 44 2.79 35 2.80 36 2.81 59 0.911 0.161 0.237- 60 2.76 58 2.77 54 2.77 52 2.77 57 2.77 63 2.77 48 2.79 44 2.80 46 2.80 60 0.661 0.410 0.238- 49 2.75 58 2.76 59 2.76 52 2.77 62 2.77 64 2.77 42 2.81 44 2.81 41 2.82 61 0.411 0.910 0.237- 63 2.76 62 2.77 56 2.77 64 2.77 57 2.77 50 2.77 45 2.79 38 2.79 39 2.80 62 0.412 0.660 0.237- 66 2.25 64 2.76 61 2.77 60 2.77 63 2.78 49 2.78 53 2.79 41 2.79 43 2.80 45 2.81 63 0.161 0.911 0.237- 57 2.75 61 2.76 59 2.77 47 2.78 62 2.78 54 2.79 45 2.79 53 2.80 46 2.80 64 0.661 0.661 0.237- 55 2.75 62 2.76 58 2.77 61 2.77 60 2.77 56 2.78 41 2.79 36 2.80 38 2.80 65 0.602 0.340 0.327- 71 0.99 66 2.22 66 0.455 0.559 0.307- 69 1.08 65 2.22 62 2.25 67 0.246 0.503 0.327- 70 1.02 68 1.57 68 0.118 0.654 0.326- 70 0.96 67 1.57 53 2.64 69 0.425 0.599 0.342- 66 1.08 70 0.155 0.566 0.311- 68 0.96 67 1.02 71 0.596 0.342 0.361- 65 0.99 72 0.343 0.447 0.384- 73 0.459 0.480 0.380- IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6659 direct lattice vectors reciprocal lattice vectors 11.086898730 0.000000000 0.000000000 0.090196549 -0.052074996 0.000000000 5.543448940 9.601536190 0.000000000 0.000000000 0.104150001 0.000000000 0.000000000 0.000000000 29.052412550 0.000000000 0.000000000 0.034420549 length of vectors 11.086898730 11.086898726 29.052412550 0.104150001 0.104150001 0.034420549 position of ions in fractional coordinates (direct lattice) 0.660219510 0.662513680 0.001097100 0.410341030 0.912568300 0.000991720 0.410422530 0.662520380 0.001235980 0.160289310 0.912564630 0.001226530 0.910307290 0.412406310 0.001178140 0.910391630 0.162472460 0.001119300 0.660387730 0.412525660 0.001104060 0.160169510 0.162571490 0.000961500 0.910343360 0.912557360 0.001334420 0.910185980 0.662557360 0.001160980 0.660171680 0.912549220 0.001163990 0.160384790 0.662453690 0.001168520 0.660357510 0.162466850 0.001109440 0.410412010 0.412484660 0.001306410 0.410351340 0.162438960 0.001199570 0.160355600 0.412401240 0.001196190 0.743733320 0.745557830 0.080244720 0.743718200 0.495534090 0.080304150 0.493500570 0.745847570 0.080324250 0.993954020 0.495612050 0.080220300 0.493687290 0.995593410 0.080328110 0.243802100 0.245670540 0.080284110 0.243797600 0.995770800 0.080063360 0.994086450 0.245586430 0.080365780 0.493284660 0.495889190 0.080483750 0.243595530 0.745334080 0.080528280 0.243639270 0.495655080 0.080496490 0.994244000 0.745145450 0.080480610 0.743880260 0.245565920 0.080232470 0.743764680 0.995490710 0.080337630 0.493368330 0.245778250 0.080414250 0.994350820 0.994550860 0.080666510 0.327846940 0.328367510 0.158068850 0.077064810 0.578081260 0.157637800 0.077109790 0.328142520 0.157803170 0.827077740 0.577941020 0.157705400 0.577562410 0.078744240 0.157985820 0.577349630 0.828135090 0.157903340 0.327329070 0.078276950 0.157836510 0.827077870 0.828860330 0.157840470 0.577466690 0.577712450 0.158168910 0.578032420 0.328297360 0.158073430 0.327445730 0.578304840 0.158295220 0.826890490 0.328407810 0.158158200 0.327353070 0.828477630 0.157913130 0.077006210 0.078339070 0.157824690 0.078429950 0.826521760 0.159014320 0.827273640 0.078507380 0.157994820 0.413668590 0.408582400 0.236931240 0.411615970 0.160149570 0.236845430 0.160793680 0.407143520 0.235315140 0.661033220 0.160926480 0.237520390 0.161336210 0.659074050 0.236875980 0.909794960 0.911923440 0.236994970 0.908138280 0.661752580 0.235754120 0.660346590 0.911412260 0.236815700 0.161095520 0.159996550 0.236815780 0.910106680 0.410619130 0.236903100 0.910715650 0.160921050 0.236892140 0.661313850 0.410187010 0.238069330 0.411145040 0.910400500 0.236808360 0.411956500 0.660442780 0.237218410 0.161478290 0.911368280 0.236916980 0.660729560 0.660525510 0.236891350 0.602495660 0.340467180 0.326905840 0.454559570 0.559214580 0.306980830 0.246065160 0.502768590 0.327249770 0.117654860 0.654076070 0.326145350 0.424689160 0.599107080 0.341501760 0.154531030 0.565659150 0.310848280 0.595833780 0.342317270 0.360858580 0.342517460 0.447412310 0.383656910 0.458734490 0.480120350 0.379512930 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) 0.66021951 0.66251368 0.00109710 0.41034103 0.91256830 0.00099172 0.41042253 0.66252038 0.00123598 0.16028931 0.91256463 0.00122653 0.91030729 0.41240631 0.00117814 0.91039163 0.16247246 0.00111930 0.66038773 0.41252566 0.00110406 0.16016951 0.16257149 0.00096150 0.91034336 0.91255736 0.00133442 0.91018598 0.66255736 0.00116098 0.66017168 0.91254922 0.00116399 0.16038479 0.66245369 0.00116852 0.66035751 0.16246685 0.00110944 0.41041201 0.41248466 0.00130641 0.41035134 0.16243896 0.00119957 0.16035560 0.41240124 0.00119619 0.74373332 0.74555783 0.08024472 0.74371820 0.49553409 0.08030415 0.49350057 0.74584757 0.08032425 0.99395402 0.49561205 0.08022030 0.49368729 0.99559341 0.08032811 0.24380210 0.24567054 0.08028411 0.24379760 0.99577080 0.08006336 0.99408645 0.24558643 0.08036578 0.49328466 0.49588919 0.08048375 0.24359553 0.74533408 0.08052828 0.24363927 0.49565508 0.08049649 0.99424400 0.74514545 0.08048061 0.74388026 0.24556592 0.08023247 0.74376468 0.99549071 0.08033763 0.49336833 0.24577825 0.08041425 0.99435082 0.99455086 0.08066651 0.32784694 0.32836751 0.15806885 0.07706481 0.57808126 0.15763780 0.07710979 0.32814252 0.15780317 0.82707774 0.57794102 0.15770540 0.57756241 0.07874424 0.15798582 0.57734963 0.82813509 0.15790334 0.32732907 0.07827695 0.15783651 0.82707787 0.82886033 0.15784047 0.57746669 0.57771245 0.15816891 0.57803242 0.32829736 0.15807343 0.32744573 0.57830484 0.15829522 0.82689049 0.32840781 0.15815820 0.32735307 0.82847763 0.15791313 0.07700621 0.07833907 0.15782469 0.07842995 0.82652176 0.15901432 0.82727364 0.07850738 0.15799482 0.41366859 0.40858240 0.23693124 0.41161597 0.16014957 0.23684543 0.16079368 0.40714352 0.23531514 0.66103322 0.16092648 0.23752039 0.16133621 0.65907405 0.23687598 0.90979496 0.91192344 0.23699497 0.90813828 0.66175258 0.23575412 0.66034659 0.91141226 0.23681570 0.16109552 0.15999655 0.23681578 0.91010668 0.41061913 0.23690310 0.91071565 0.16092105 0.23689214 0.66131385 0.41018701 0.23806933 0.41114504 0.91040050 0.23680836 0.41195650 0.66044278 0.23721841 0.16147829 0.91136828 0.23691698 0.66072956 0.66052551 0.23689135 0.60249566 0.34046718 0.32690584 0.45455957 0.55921458 0.30698083 0.24606516 0.50276859 0.32724977 0.11765486 0.65407607 0.32614535 0.42468916 0.59910708 0.34150176 0.15453103 0.56565915 0.31084828 0.59583378 0.34231727 0.36085858 0.34251746 0.44741231 0.38365691 0.45873449 0.48012035 0.37951293 position of ions in cartesian coordinates (Angst): 10.99239760 6.36114907 0.03187340 9.60818522 8.76205756 0.02881186 8.22296092 6.36121341 0.03590820 6.83586678 8.76202232 0.03563366 12.37863806 3.95973411 0.03422781 10.99407759 1.55998520 0.03251837 9.60846682 3.96088005 0.03207561 2.67698989 1.56093604 0.02793389 15.15159977 8.76195252 0.03876812 13.76399268 6.36156847 0.03372927 12.37792657 8.76187436 0.03381672 5.45044813 6.36057308 0.03394833 8.22194353 1.55993134 0.03223191 6.83678404 3.96048639 0.03795436 5.44999583 1.55966355 0.03485040 4.06397151 3.95968543 0.03475221 12.37865776 7.15850049 2.33130271 10.99249629 4.75788850 2.33302930 9.60595876 7.16128244 2.33361325 13.76726766 4.75863703 2.33059325 10.99248222 9.55922616 2.33372539 4.06487129 2.35881458 2.33244708 8.22296389 9.56092937 2.32603376 12.38273164 2.35800700 2.33481980 8.21793348 4.76129800 2.33824711 6.83244039 7.15635214 2.33954081 5.44884254 4.75905019 2.33861724 15.15375830 7.15454100 2.33815588 9.60860725 2.35781007 2.33094682 13.76449561 9.55824008 2.33400197 6.83238389 2.35984876 2.33622797 16.53750875 9.54921608 2.34355673 5.45509435 3.15283253 4.59228144 4.05897369 5.55046814 4.57975840 2.67394974 3.15067228 4.58456280 12.37351368 5.54912162 4.58172234 6.83989062 0.75606567 4.58986922 10.99174147 7.95136904 4.58747298 4.06298853 0.75157897 4.58553140 13.76447350 7.95833245 4.58564645 9.60483418 5.54692700 4.59518843 8.22848656 3.15215898 4.59241450 6.83616100 5.55261485 4.59885804 10.98816305 3.15321947 4.59487727 8.22195378 7.95465795 4.58775740 1.28802869 0.75217542 4.58518800 5.45132609 7.93587859 4.61974963 9.60710072 0.75379145 4.59013069 6.85125744 3.92301870 6.88342413 5.45132554 1.53768189 6.88093114 4.03968256 3.90920324 6.83647253 8.22089609 1.54514142 6.90054036 5.44226157 6.32812334 6.88181869 15.14200561 8.75586591 6.88527564 13.73682878 6.35384135 6.84922595 12.37356310 8.75095780 6.88006741 2.67298242 1.53621267 6.88006974 12.36650678 3.94257444 6.88260660 10.98906981 1.54508929 6.88228818 9.60577043 3.93842542 6.91648839 9.60508211 8.74124335 6.87985417 8.22845083 6.34126525 6.89176711 6.84241697 8.75053552 6.88300984 10.98703116 6.34205959 6.88226523 8.56717080 3.26900795 9.49740333 8.13963339 5.36931903 8.91853372 5.51517152 4.82735081 9.50739532 4.93026481 6.28013506 9.47530926 8.02960522 5.75234831 9.92145002 4.84897250 5.43119680 9.03089247 8.50356709 3.28677166 10.48381234 6.27766369 4.29584549 11.14615883 7.74746548 4.60989292 11.02576621 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231 k-point 2 : 0.3333 0.0000 0.0000 plane waves: 56149 k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149 k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149 k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196 maximum and minimum number of plane-waves per node : 3542 3485 maximum number of plane-waves: 56231 maximum index in each direction: IXMAX= 18 IYMAX= 18 IZMAX= 47 IXMIN= -18 IYMIN= -18 IZMIN= -47 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 80 to avoid them WARNING: aliasing errors must be expected set NGY to 80 to avoid them NGZ is ok and might be reduce to 192 parallel 3D FFT for wavefunctions: minimum data exchange during FFTs selected (reduces bandwidth) parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 37 NGY = 37 NGZ = 95 (NGX =144 NGY =144 NGZ =384) gives a total of 130055 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 674.0000000 magnetization 73.0000000 keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for augmentation-charges 4608 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.122 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9008 total energy-change (2. order) : 0.4226066E+04 (-0.2539187E+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] -14310.348642 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.011996 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66433363 Ewald energy TEWEN = 355026.96110391 -Hartree energ DENC = -405516.27953534 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.07808664 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00259030 eigenvalues EBANDS = 2473.83700024 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4226.06613640 eV energy without entropy = 4226.06354610 energy(sigma->0) = 4226.06527297 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11032 total energy-change (2. order) :-0.4331307E+04 (-0.3929265E+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] -14310.348642 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.011996 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66433363 Ewald energy TEWEN = 355026.96110391 -Hartree energ DENC = -405516.27953534 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.07808664 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00113526 eigenvalues EBANDS = -1857.46903002 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -105.24134890 eV energy without entropy = -105.24248416 energy(sigma->0) = -105.24172732 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10224 total energy-change (2. order) :-0.3209484E+03 (-0.3004811E+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] -14310.348642 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.011996 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66433363 Ewald energy TEWEN = 355026.96110391 -Hartree energ DENC = -405516.27953534 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.07808664 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00525919 eigenvalues EBANDS = -2178.42151758 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.18971253 eV energy without entropy = -426.19497172 energy(sigma->0) = -426.19146559 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11040 total energy-change (2. order) :-0.8529749E+01 (-0.8411372E+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] -14310.348642 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.011996 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66433363 Ewald energy TEWEN = 355026.96110391 -Hartree energ DENC = -405516.27953534 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.07808664 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01054943 eigenvalues EBANDS = -2186.95655729 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.71946200 eV energy without entropy = -434.73001143 energy(sigma->0) = -434.72297847 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10880 total energy-change (2. order) :-0.2910724E+00 (-0.2902222E+00) number of electron 674.0000010 magnetization 69.7868003 augmentation part 188.6734287 magnetization 54.6190211 DIPCOR: dipole corrections for dipol direction 3 min pos 232, dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem Tr[quadrupol] -14310.348642 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.011996 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99304E+01 rms(broyden)= 0.99301E+01 rms(prec ) = 0.99979E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66433363 Ewald energy TEWEN = 355026.96110391 -Hartree energ DENC = -405516.27953534 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.07808664 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01065111 eigenvalues EBANDS = -2187.24773140 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.01053443 eV energy without entropy = -435.02118554 energy(sigma->0) = -435.01408480 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9715 total energy-change (2. order) : 0.5676748E+02 (-0.1140601E+02) number of electron 674.0000011 magnetization 66.4683567 augmentation part 198.4945559 magnetization 48.0762123 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 0.122875 electrons x Angstroem Tr[quadrupol] -14300.380871 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000442 eV added-field ion interaction -0.084875 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67745E+01 rms(broyden)= 0.67743E+01 rms(prec ) = 0.69627E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0607 1.0607 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.56702132 Ewald energy TEWEN = 355026.96110391 -Hartree energ DENC = -404767.73996095 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 378.06383859 PAW double counting = 52065.90787919 -50357.07024991 entropy T*S EENTRO = 0.00250749 eigenvalues EBANDS = -2796.88583157 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.24305861 eV energy without entropy = -378.24556610 energy(sigma->0) = -378.24389444 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9894 total energy-change (2. order) :-0.1160176E+03 (-0.1555268E+02) number of electron 674.0000010 magnetization 63.3103259 augmentation part 194.4641863 magnetization 52.9051215 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.552793 electrons x Angstroem Tr[quadrupol] -14324.111900 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008940 eV added-field ion interaction -11.163506 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89661E+01 rms(broyden)= 0.89659E+01 rms(prec ) = 0.99874E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8834 1.4139 0.3528 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.47989152 Ewald energy TEWEN = 355026.96110391 -Hartree energ DENC = -405582.86237104 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.09175063 PAW double counting = 57174.92056389 -55511.95938673 entropy T*S EENTRO = 0.00238618 eigenvalues EBANDS = -2026.84522519 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -494.26065351 eV energy without entropy = -494.26303970 energy(sigma->0) = -494.26144891 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9832 total energy-change (2. order) : 0.1099619E+03 (-0.5831522E+01) number of electron 674.0000011 magnetization 61.4607956 augmentation part 201.4041737 magnetization 46.1208419 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.452390 electrons x Angstroem Tr[quadrupol] -14311.028633 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005987 eV added-field ion interaction 6.436358 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34500E+01 rms(broyden)= 0.34498E+01 rms(prec ) = 0.41576E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9360 1.8845 0.6092 0.3144 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.08270793 Ewald energy TEWEN = 355026.96110391 -Hartree energ DENC = -404977.97774107 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.04907668 PAW double counting = 60408.06213476 -58780.44386461 entropy T*S EENTRO = -0.00442826 eigenvalues EBANDS = -2508.97835926 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.29873660 eV energy without entropy = -384.29430834 energy(sigma->0) = -384.29726051 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10302 total energy-change (2. order) :-0.1500232E+03 (-0.5100595E+01) number of electron 674.0000010 magnetization 59.4047962 augmentation part 196.3528451 magnetization 46.8477914 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -3.431161 electrons x Angstroem Tr[quadrupol] -14306.477683 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.344422 eV added-field ion interaction -18.104635 eV (added to PSCEN) Broyden mixing: rms(total) = 0.93368E+01 rms(broyden)= 0.93366E+01 rms(prec ) = 0.12972E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8410 2.1891 0.7335 0.3114 0.1301 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.20328080 Ewald energy TEWEN = 355026.96110391 -Hartree energ DENC = -404900.91844522 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.37910896 PAW double counting = 61242.87148402 -59619.44873841 entropy T*S EENTRO = 0.00426437 eigenvalues EBANDS = -2705.32463798 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -534.32194624 eV energy without entropy = -534.32621061 energy(sigma->0) = -534.32336770 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10424 total energy-change (2. order) : 0.1497715E+03 (-0.3582623E+01) number of electron 674.0000011 magnetization 58.1671053 augmentation part 201.4444559 magnetization 40.8214133 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 0.748393 electrons x Angstroem Tr[quadrupol] -14312.552491 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016386 eV added-field ion interaction 1.715988 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34092E+01 rms(broyden)= 0.34088E+01 rms(prec ) = 0.37354E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7523 2.2348 0.7401 0.4046 0.2729 0.1091 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.35194031 Ewald energy TEWEN = 355026.96110391 -Hartree energ DENC = -405022.22299383 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.16425784 PAW double counting = 62195.76155461 -60581.22869945 entropy T*S EENTRO = 0.00925740 eigenvalues EBANDS = -2450.29751396 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.55045985 eV energy without entropy = -384.55971725 energy(sigma->0) = -384.55354565 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9868 total energy-change (2. order) : 0.1070508E+02 (-0.7222776E+00) number of electron 674.0000011 magnetization 57.1497191 augmentation part 201.3666980 magnetization 40.5600087 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 0.126628 electrons x Angstroem Tr[quadrupol] -14311.872272 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000469 eV added-field ion interaction 0.668158 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15070E+01 rms(broyden)= 0.15069E+01 rms(prec ) = 0.16028E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7232 1.9700 0.7959 0.7959 0.3637 0.3041 0.1096 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.32002677 Ewald energy TEWEN = 355026.96110391 -Hartree energ DENC = -405023.49613519 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.22769144 PAW double counting = 62383.11315773 -60768.86880154 entropy T*S EENTRO = -0.00433543 eigenvalues EBANDS = -2435.04872180 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.84538080 eV energy without entropy = -373.84104537 energy(sigma->0) = -373.84393565 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10248 total energy-change (2. order) :-0.5058129E+01 (-0.4178832E+00) number of electron 674.0000011 magnetization 55.9598019 augmentation part 200.9370844 magnetization 39.4508545 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 -0.054823 electrons x Angstroem Tr[quadrupol] -14311.132375 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000088 eV added-field ion interaction -0.125704 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12464E+01 rms(broyden)= 0.12463E+01 rms(prec ) = 0.13300E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7016 1.9764 0.8216 0.8216 0.5373 0.3222 0.3222 0.1099 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.52654551 Ewald energy TEWEN = 355026.96110391 -Hartree energ DENC = -405025.55334314 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.10777246 PAW double counting = 61850.62055883 -60228.95599381 entropy T*S EENTRO = 0.00031631 eigenvalues EBANDS = -2441.56110366 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.90351028 eV energy without entropy = -378.90382659 energy(sigma->0) = -378.90361571 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10192 total energy-change (2. order) :-0.2662985E+01 (-0.1370287E+00) number of electron 674.0000011 magnetization 53.5059640 augmentation part 200.7447378 magnetization 37.3266807 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 0.011963 electrons x Angstroem Tr[quadrupol] -14311.565153 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000004 eV added-field ion interaction -0.008264 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12426E+01 rms(broyden)= 0.12426E+01 rms(prec ) = 0.13118E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7119 2.0882 0.8947 0.8389 0.8389 0.3423 0.3423 0.1099 0.2403 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64406993 Ewald energy TEWEN = 355026.96110391 -Hartree energ DENC = -405050.25157738 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.17339600 PAW double counting = 61875.55216300 -60253.34506852 entropy T*S EENTRO = 0.00043398 eigenvalues EBANDS = -2418.25164967 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.56649543 eV energy without entropy = -381.56692942 energy(sigma->0) = -381.56664009 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10184 total energy-change (2. order) :-0.2308278E+01 (-0.6559440E-01) number of electron 674.0000011 magnetization 51.4473202 augmentation part 200.5225316 magnetization 35.4324274 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.099731 electrons x Angstroem Tr[quadrupol] -14312.862931 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000291 eV added-field ion interaction 0.823797 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98441E+00 rms(broyden)= 0.98438E+00 rms(prec ) = 0.10567E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7100 2.1639 1.0597 0.8420 0.8420 0.4956 0.1099 0.3489 0.3023 0.2259 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.47584374 Ewald energy TEWEN = 355026.96110391 -Hartree energ DENC = -405098.42559416 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.32977368 PAW double counting = 62056.21928826 -60435.03401070 entropy T*S EENTRO = -0.00747530 eigenvalues EBANDS = -2370.34433634 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.87477361 eV energy without entropy = -383.86729830 energy(sigma->0) = -383.87228184 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10289 total energy-change (2. order) :-0.2430814E+01 (-0.5146530E-01) number of electron 674.0000011 magnetization 48.0919261 augmentation part 200.4093169 magnetization 32.0902144 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.091122 electrons x Angstroem Tr[quadrupol] -14313.532134 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000243 eV added-field ion interaction 0.752687 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78412E+00 rms(broyden)= 0.78410E+00 rms(prec ) = 0.81661E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7032 2.1784 1.0213 1.0213 0.7381 0.7381 0.1099 0.3350 0.3350 0.3421 0.2125 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.40478154 Ewald energy TEWEN = 355026.96110391 -Hartree energ DENC = -405125.01743310 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.48883211 PAW double counting = 62108.75669671 -60488.16663449 entropy T*S EENTRO = -0.00079286 eigenvalues EBANDS = -2343.68277455 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.30558741 eV energy without entropy = -386.30479455 energy(sigma->0) = -386.30532312 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11405 total energy-change (2. order) :-0.4672939E+01 (-0.1174899E+00) number of electron 674.0000011 magnetization 43.1550475 augmentation part 200.2906954 magnetization 28.0782262 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.053701 electrons x Angstroem Tr[quadrupol] -14314.166059 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000084 eV added-field ion interaction 0.603803 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76648E+00 rms(broyden)= 0.76646E+00 rms(prec ) = 0.81303E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7967 2.2031 2.2031 1.1520 0.6529 0.6529 0.6479 0.1099 0.3292 0.3292 0.2725 0.2102 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.25605609 Ewald energy TEWEN = 355026.96110391 -Hartree energ DENC = -405150.50512852 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.75179505 PAW double counting = 62017.44536575 -60396.39732240 entropy T*S EENTRO = -0.00956687 eigenvalues EBANDS = -2320.43146227 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.97852595 eV energy without entropy = -390.96895908 energy(sigma->0) = -390.97533699 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12229 total energy-change (2. order) :-0.6103722E+01 (-0.2501483E+00) number of electron 674.0000011 magnetization 38.3077533 augmentation part 200.1144656 magnetization 24.6770127 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 0.034647 electrons x Angstroem Tr[quadrupol] -14314.797108 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000035 eV added-field ion interaction 0.182818 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70609E+00 rms(broyden)= 0.70608E+00 rms(prec ) = 0.76680E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8612 2.8840 2.6227 1.1023 0.6931 0.6931 0.7478 0.1099 0.3477 0.3477 0.3185 0.2583 0.2090 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.83512047 Ewald energy TEWEN = 355026.96110391 -Hartree energ DENC = -405174.47217194 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.29671986 PAW double counting = 61770.96396920 -60147.76724176 entropy T*S EENTRO = -0.01334685 eigenvalues EBANDS = -2300.83703370 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.08224750 eV energy without entropy = -397.06890065 energy(sigma->0) = -397.07779855 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12254 total energy-change (2. order) :-0.4824884E+01 (-0.2416830E+00) number of electron 674.0000011 magnetization 35.5683902 augmentation part 200.0543780 magnetization 23.7715454 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.016334 electrons x Angstroem Tr[quadrupol] -14315.077893 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000008 eV added-field ion interaction 0.524796 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64561E+00 rms(broyden)= 0.64560E+00 rms(prec ) = 0.67692E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8633 3.5182 2.4741 0.9614 0.9614 0.6743 0.6743 0.3934 0.3934 0.1099 0.3104 0.2928 0.2507 0.2079 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.17712545 Ewald energy TEWEN = 355026.96110391 -Hartree energ DENC = -405179.98684397 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.41330873 PAW double counting = 61548.80968067 -59923.63583442 entropy T*S EENTRO = -0.02158466 eigenvalues EBANDS = -2299.57472085 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.90713182 eV energy without entropy = -401.88554716 energy(sigma->0) = -401.89993693 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11201 total energy-change (2. order) :-0.2605617E+01 (-0.7526406E-01) number of electron 674.0000011 magnetization 32.7572402 augmentation part 200.0576992 magnetization 22.1363572 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.009205 electrons x Angstroem Tr[quadrupol] -14315.119882 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction 0.350660 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63524E+00 rms(broyden)= 0.63524E+00 rms(prec ) = 0.67037E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8597 3.9309 2.4110 0.9973 0.9973 0.6113 0.6113 0.5047 0.5047 0.1099 0.3060 0.3060 0.2958 0.2091 0.2413 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.00299543 Ewald energy TEWEN = 355026.96110391 -Hartree energ DENC = -405173.97773405 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.55032347 PAW double counting = 61496.71436793 -59871.24710529 entropy T*S EENTRO = -0.01766808 eigenvalues EBANDS = -2306.44966544 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.51274881 eV energy without entropy = -404.49508073 energy(sigma->0) = -404.50685945 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11477 total energy-change (2. order) :-0.2241263E+01 (-0.6708272E-01) number of electron 674.0000011 magnetization 26.9182072 augmentation part 200.0268314 magnetization 17.2056505 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.005333 electrons x Angstroem Tr[quadrupol] -14315.100586 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction 0.219072 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58448E+00 rms(broyden)= 0.58447E+00 rms(prec ) = 0.63095E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9951 5.6999 2.2140 1.1920 1.1920 0.7230 0.7230 0.8184 0.5980 0.1099 0.3472 0.3234 0.3234 0.2563 0.2095 0.1962 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.87140859 Ewald energy TEWEN = 355026.96110391 -Hartree energ DENC = -405166.48015213 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.82076610 PAW double counting = 61483.79337851 -59858.44689312 entropy T*S EENTRO = -0.00960986 eigenvalues EBANDS = -2314.21464762 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.75401230 eV energy without entropy = -406.74440244 energy(sigma->0) = -406.75080901 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12883 total energy-change (2. order) :-0.3480425E+01 (-0.1864934E+00) number of electron 674.0000011 magnetization 21.9371155 augmentation part 199.9949012 magnetization 14.3919491 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.030886 electrons x Angstroem Tr[quadrupol] -14315.024306 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000028 eV added-field ion interaction 1.176658 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52663E+00 rms(broyden)= 0.52662E+00 rms(prec ) = 0.56688E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1373 8.1444 2.0969 1.4546 1.4546 0.8612 0.7319 0.7319 0.5682 0.1099 0.4286 0.3348 0.3348 0.2878 0.2568 0.2084 0.1925 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.82896737 Ewald energy TEWEN = 355026.96110391 -Hartree energ DENC = -405145.73284282 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.87899364 PAW double counting = 61512.40226769 -59887.90177224 entropy T*S EENTRO = -0.02389964 eigenvalues EBANDS = -2335.59788884 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.23443762 eV energy without entropy = -410.21053798 energy(sigma->0) = -410.22647107 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12068 total energy-change (2. order) :-0.2150956E+01 (-0.9391903E-01) number of electron 674.0000011 magnetization 20.3152443 augmentation part 200.0128582 magnetization 15.1784754 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.069298 electrons x Angstroem Tr[quadrupol] -14314.638508 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000140 eV added-field ion interaction 2.433264 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56373E+00 rms(broyden)= 0.56372E+00 rms(prec ) = 0.58551E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1021 8.4639 2.0928 1.4999 1.4999 0.8404 0.7387 0.7387 0.5862 0.4245 0.3358 0.3358 0.1099 0.2805 0.2587 0.2080 0.1937 0.1279 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.08546083 Ewald energy TEWEN = 355026.96110391 -Hartree energ DENC = -405117.33366658 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.81480257 PAW double counting = 61509.85536429 -59885.92230735 entropy T*S EENTRO = -0.03093650 eigenvalues EBANDS = -2364.76584778 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.38539329 eV energy without entropy = -412.35445679 energy(sigma->0) = -412.37508112 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10368 total energy-change (2. order) :-0.9681467E+00 (-0.9410795E-02) number of electron 674.0000011 magnetization 20.3912537 augmentation part 200.0185077 magnetization 16.0858847 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.080581 electrons x Angstroem Tr[quadrupol] -14314.380957 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000190 eV added-field ion interaction 2.829431 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56214E+00 rms(broyden)= 0.56214E+00 rms(prec ) = 0.58469E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0526 8.3172 2.0822 1.4897 1.4897 0.8389 0.7345 0.7345 0.5721 0.2797 0.4507 0.1099 0.3393 0.3393 0.2802 0.2632 0.2269 0.2094 0.1888 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.48157903 Ewald energy TEWEN = 355026.96110391 -Hartree energ DENC = -405104.48120360 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.79324559 PAW double counting = 61496.32410140 -59872.49279269 entropy T*S EENTRO = -0.02527866 eigenvalues EBANDS = -2377.86492825 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.35353996 eV energy without entropy = -413.32826130 energy(sigma->0) = -413.34511374 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10989 total energy-change (2. order) :-0.1990111E+00 (-0.1737417E-02) number of electron 674.0000011 magnetization 20.4007640 augmentation part 200.0219066 magnetization 16.0595159 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.080387 electrons x Angstroem Tr[quadrupol] -14314.383951 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000189 eV added-field ion interaction 2.822604 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56052E+00 rms(broyden)= 0.56052E+00 rms(prec ) = 0.58278E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9995 8.3171 2.0819 1.4912 1.4912 0.8381 0.7346 0.7346 0.3034 0.5711 0.4508 0.1099 0.3393 0.3393 0.2798 0.2633 0.2095 0.2255 0.1886 0.0219 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.47475236 Ewald energy TEWEN = 355026.96110391 -Hartree energ DENC = -405104.98437927 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.59768970 PAW double counting = 61497.32579548 -59873.49837131 entropy T*S EENTRO = -0.02570568 eigenvalues EBANDS = -2377.35406959 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.55255109 eV energy without entropy = -413.52684542 energy(sigma->0) = -413.54398253 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11550 total energy-change (2. order) :-0.1089397E-01 (-0.3370803E-03) number of electron 674.0000011 magnetization 20.4307614 augmentation part 200.0225740 magnetization 16.0857530 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.080431 electrons x Angstroem Tr[quadrupol] -14314.383190 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000189 eV added-field ion interaction 2.824167 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56058E+00 rms(broyden)= 0.56058E+00 rms(prec ) = 0.58279E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9502 8.3169 2.0818 1.4912 1.4912 0.8382 0.7346 0.7346 0.5711 0.3023 0.4508 0.3393 0.3393 0.1099 0.2799 0.2633 0.2095 0.2254 0.1886 0.0071 0.0281 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.47631498 Ewald energy TEWEN = 355026.96110391 -Hartree energ DENC = -405104.98614987 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.58661246 PAW double counting = 61497.37785451 -59873.54948609 entropy T*S EENTRO = -0.02573636 eigenvalues EBANDS = -2377.35459192 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.56344506 eV energy without entropy = -413.53770870 energy(sigma->0) = -413.55486628 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10044 total energy-change (2. order) : 0.1405124E-01 (-0.7379887E-04) number of electron 674.0000011 magnetization 20.0382458 augmentation part 200.0241610 magnetization 15.6615083 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.080505 electrons x Angstroem Tr[quadrupol] -14314.403514 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000190 eV added-field ion interaction 2.826760 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55821E+00 rms(broyden)= 0.55821E+00 rms(prec ) = 0.57952E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9749 8.4208 2.0602 1.4874 1.4874 0.6028 0.6028 0.8487 0.7349 0.7349 0.5660 0.4453 0.1099 0.3382 0.3382 0.2661 0.2661 0.2822 0.2598 0.2092 0.2217 0.1906 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.47890833 Ewald energy TEWEN = 355026.96110391 -Hartree energ DENC = -405105.82110419 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.60652711 PAW double counting = 61505.00547127 -59881.22783390 entropy T*S EENTRO = -0.02600667 eigenvalues EBANDS = -2376.47709299 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.54939382 eV energy without entropy = -413.52338715 energy(sigma->0) = -413.54072493 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13561 total energy-change (2. order) : 0.2130251E-01 (-0.8219895E-03) number of electron 674.0000011 magnetization 18.2039992 augmentation part 200.0345505 magnetization 13.9520213 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.079342 electrons x Angstroem Tr[quadrupol] -14314.424434 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000184 eV added-field ion interaction 2.785937 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56772E+00 rms(broyden)= 0.56772E+00 rms(prec ) = 0.58910E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0210 8.9693 1.9852 1.4388 1.4388 1.1947 1.1947 0.8942 0.7320 0.7320 0.5058 0.5058 0.3516 0.3516 0.1099 0.3400 0.3400 0.2873 0.2666 0.2467 0.2087 0.1890 0.1786 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.43809031 Ewald energy TEWEN = 355026.96110391 -Hartree energ DENC = -405106.11026973 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.63723462 PAW double counting = 61529.24056163 -59905.65472416 entropy T*S EENTRO = -0.02480824 eigenvalues EBANDS = -2375.96591296 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.52809131 eV energy without entropy = -413.50328307 energy(sigma->0) = -413.51982190 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17780 total energy-change (2. order) : 0.4088157E+00 (-0.1679381E-01) number of electron 674.0000011 magnetization 17.0317588 augmentation part 200.0866860 magnetization 13.2830810 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.059242 electrons x Angstroem Tr[quadrupol] -14314.712202 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000103 eV added-field ion interaction 2.080169 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61676E+00 rms(broyden)= 0.61676E+00 rms(prec ) = 0.63173E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0266 9.2443 2.0060 1.4662 1.4662 1.4193 1.4193 0.8845 0.7307 0.7307 0.5166 0.5166 0.3984 0.3984 0.1099 0.3411 0.3411 0.2821 0.2670 0.2486 0.2486 0.2085 0.1913 0.1763 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.73240384 Ewald energy TEWEN = 355026.96110391 -Hartree energ DENC = -405115.87240827 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.08676069 PAW double counting = 61650.74856504 -60028.03757561 entropy T*S EENTRO = -0.01913038 eigenvalues EBANDS = -2364.66962819 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.11927565 eV energy without entropy = -413.10014527 energy(sigma->0) = -413.11289886 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15952 total energy-change (2. order) : 0.2790374E+00 (-0.3057056E-02) number of electron 674.0000011 magnetization 15.4750707 augmentation part 200.0927479 magnetization 12.1387822 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.045126 electrons x Angstroem Tr[quadrupol] -14314.904323 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000060 eV added-field ion interaction 1.584517 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64314E+00 rms(broyden)= 0.64314E+00 rms(prec ) = 0.65810E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0197 9.5043 2.0275 1.6508 1.6508 1.4033 1.4033 0.8812 0.7294 0.7294 0.5197 0.5197 0.4350 0.4350 0.3412 0.3412 0.1099 0.2831 0.2668 0.2334 0.2334 0.2072 0.2072 0.1804 0.1804 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.23679483 Ewald energy TEWEN = 355026.96110391 -Hartree energ DENC = -405123.02851737 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.38072049 PAW double counting = 61687.52596673 -60065.04800594 entropy T*S EENTRO = -0.01352374 eigenvalues EBANDS = -2356.80541053 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.84023830 eV energy without entropy = -412.82671456 energy(sigma->0) = -412.83573038 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15704 total energy-change (2. order) : 0.2724310E+00 (-0.2986177E-02) number of electron 674.0000011 magnetization 13.9295485 augmentation part 200.0979455 magnetization 11.1123901 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.030959 electrons x Angstroem Tr[quadrupol] -14315.107997 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000028 eV added-field ion interaction 1.087073 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66366E+00 rms(broyden)= 0.66366E+00 rms(prec ) = 0.67792E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0264 9.8262 2.0516 1.7877 1.7877 1.3858 1.3858 0.8957 0.7288 0.7288 0.5138 0.5138 0.5142 0.5142 0.3357 0.3357 0.3400 0.3400 0.1099 0.2894 0.2690 0.2497 0.2087 0.1875 0.1875 0.1730 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.73938265 Ewald energy TEWEN = 355026.96110391 -Hartree energ DENC = -405130.42228292 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.66271129 PAW double counting = 61715.98844614 -60093.69630086 entropy T*S EENTRO = -0.00543071 eigenvalues EBANDS = -2348.74607012 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.56780731 eV energy without entropy = -412.56237659 energy(sigma->0) = -412.56599707 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14446 total energy-change (2. order) :-0.1296127E-01 (-0.1628178E-02) number of electron 674.0000011 magnetization 9.6669873 augmentation part 200.0945590 magnetization 7.3375711 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.028432 electrons x Angstroem Tr[quadrupol] -14315.170008 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000024 eV added-field ion interaction 0.998345 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64808E+00 rms(broyden)= 0.64808E+00 rms(prec ) = 0.66050E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1112 11.2393 2.0457 2.0457 2.0836 1.3992 1.3992 0.9584 0.7644 0.7644 0.7360 0.7360 0.5559 0.5559 0.4860 0.4860 0.1099 0.3403 0.3403 0.2941 0.2941 0.2609 0.2568 0.2086 0.1903 0.1783 0.1621 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.65065919 Ewald energy TEWEN = 355026.96110391 -Hartree energ DENC = -405131.85247260 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.67851390 PAW double counting = 61705.33654260 -60083.02521022 entropy T*S EENTRO = 0.00336221 eigenvalues EBANDS = -2347.28390089 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.58076858 eV energy without entropy = -412.58413079 energy(sigma->0) = -412.58188932 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17910 total energy-change (2. order) :-0.7769250E+00 (-0.5099584E-01) number of electron 674.0000011 magnetization 5.6468785 augmentation part 200.0669624 magnetization 4.1866615 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.084969 electrons x Angstroem Tr[quadrupol] -14314.406129 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000211 eV added-field ion interaction 2.476462 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43155E+00 rms(broyden)= 0.43154E+00 rms(prec ) = 0.44028E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2374 14.5996 2.1152 2.1152 2.0700 1.5022 1.5022 1.0083 1.0083 0.6913 0.6913 0.7519 0.6876 0.6876 0.5060 0.5060 0.1099 0.3464 0.3464 0.3128 0.3128 0.2833 0.2635 0.2534 0.2086 0.1902 0.1785 0.1613 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.12858820 Ewald energy TEWEN = 355026.96110391 -Hartree energ DENC = -405101.84096862 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.93169953 PAW double counting = 61517.82208368 -59894.75584319 entropy T*S EENTRO = 0.01305456 eigenvalues EBANDS = -2379.56804498 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.35769359 eV energy without entropy = -413.37074815 energy(sigma->0) = -413.36204511 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17823 total energy-change (2. order) :-0.4391916E+00 (-0.1934681E-01) number of electron 674.0000011 magnetization 4.4391924 augmentation part 200.0739998 magnetization 3.7664715 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.140706 electrons x Angstroem Tr[quadrupol] -14313.456886 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000579 eV added-field ion interaction 3.681161 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33369E+00 rms(broyden)= 0.33369E+00 rms(prec ) = 0.34544E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3045 16.8372 2.0552 2.0552 2.0371 1.7115 1.7115 1.1552 1.1552 0.6828 0.6828 0.6909 0.6909 0.6768 0.5136 0.5136 0.1099 0.3785 0.3785 0.3345 0.3345 0.2972 0.2687 0.2598 0.2567 0.2086 0.1902 0.1783 0.1612 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.33291968 Ewald energy TEWEN = 355026.96110391 -Hartree energ DENC = -405064.23053481 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.17846350 PAW double counting = 61439.62928782 -59816.60207299 entropy T*S EENTRO = 0.00265739 eigenvalues EBANDS = -2418.01934299 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.79688516 eV energy without entropy = -413.79954255 energy(sigma->0) = -413.79777095 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16507 total energy-change (2. order) :-0.6548635E+00 (-0.5148730E-02) number of electron 674.0000011 magnetization 4.5881426 augmentation part 200.0889140 magnetization 4.0749189 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.167372 electrons x Angstroem Tr[quadrupol] -14312.611534 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000820 eV added-field ion interaction 4.378791 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28244E+00 rms(broyden)= 0.28243E+00 rms(prec ) = 0.30575E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3440 18.3227 2.1364 2.1364 1.9528 1.9034 1.9034 1.1674 1.1674 0.7047 0.7047 0.6937 0.6937 0.6201 0.5799 0.5799 0.4886 0.1099 0.3567 0.3407 0.3407 0.2977 0.2977 0.2588 0.2570 0.2086 0.2244 0.1902 0.1783 0.1612 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.03030943 Ewald energy TEWEN = 355026.96110391 -Hartree energ DENC = -405031.44241182 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.24158088 PAW double counting = 61475.23203884 -59852.74999780 entropy T*S EENTRO = 0.00148403 eigenvalues EBANDS = -2450.67648944 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.45174865 eV energy without entropy = -414.45323268 energy(sigma->0) = -414.45224332 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16279 total energy-change (2. order) :-0.7899174E+00 (-0.4448751E-02) number of electron 674.0000011 magnetization 4.8607441 augmentation part 200.1104527 magnetization 4.2782902 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.193813 electrons x Angstroem Tr[quadrupol] -14311.840043 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001099 eV added-field ion interaction 5.070533 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22852E+00 rms(broyden)= 0.22851E+00 rms(prec ) = 0.25188E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3964 20.0889 2.2412 2.2412 2.1432 2.1432 1.7675 1.2169 1.2169 0.7078 0.7078 0.7129 0.7129 0.7107 0.7107 0.5254 0.5254 0.4099 0.1099 0.3426 0.3426 0.3101 0.3101 0.2670 0.2612 0.2545 0.2086 0.1902 0.1613 0.1781 0.1735 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.72177202 Ewald energy TEWEN = 355026.96110391 -Hartree energ DENC = -405000.89976127 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.18532712 PAW double counting = 61490.70261441 -59868.51486377 entropy T*S EENTRO = 0.00345245 eigenvalues EBANDS = -2481.35194426 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.24166608 eV energy without entropy = -415.24511853 energy(sigma->0) = -415.24281689 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16833 total energy-change (2. order) :-0.6780701E+00 (-0.5664455E-02) number of electron 674.0000011 magnetization 3.9139290 augmentation part 200.1465367 magnetization 3.2318168 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.232864 electrons x Angstroem Tr[quadrupol] -14310.630616 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001586 eV added-field ion interaction 4.702613 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20083E+00 rms(broyden)= 0.20083E+00 rms(prec ) = 0.21232E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4254 21.5667 2.1746 2.1746 2.3373 2.3373 1.5635 1.3564 1.3564 0.6970 0.6970 0.7162 0.7162 0.7630 0.7630 0.5433 0.5034 0.5034 0.1099 0.3424 0.3424 0.3171 0.3171 0.3104 0.2636 0.2546 0.2546 0.2086 0.1902 0.1784 0.1613 0.1670 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.35336398 Ewald energy TEWEN = 355026.96110391 -Hartree energ DENC = -404956.70094374 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.15923514 PAW double counting = 61494.98780349 -59873.03764794 entropy T*S EENTRO = 0.00553407 eigenvalues EBANDS = -2524.59881839 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.91973616 eV energy without entropy = -415.92527023 energy(sigma->0) = -415.92158085 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15185 total energy-change (2. order) :-0.1752488E+00 (-0.1884818E-02) number of electron 674.0000011 magnetization 2.4537621 augmentation part 200.1703054 magnetization 1.9286098 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 0.243079 electrons x Angstroem Tr[quadrupol] -14309.943183 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001729 eV added-field ion interaction 1.282615 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14617E+00 rms(broyden)= 0.14617E+00 rms(prec ) = 0.15176E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4482 22.7772 2.5258 2.5258 2.0794 2.0794 1.4939 1.4939 1.4415 0.6962 0.6962 0.8178 0.8178 0.7041 0.7041 0.5562 0.5562 0.5648 0.4077 0.1099 0.3433 0.3433 0.3306 0.3008 0.3008 0.2668 0.2547 0.2493 0.2086 0.1902 0.1783 0.1613 0.1667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.93322379 Ewald energy TEWEN = 355026.96110391 -Hartree energ DENC = -404938.29284362 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.84897064 PAW double counting = 61536.84297119 -59915.27822896 entropy T*S EENTRO = 0.00283755 eigenvalues EBANDS = -2539.06365281 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.09498500 eV energy without entropy = -416.09782255 energy(sigma->0) = -416.09593085 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15660 total energy-change (2. order) :-0.2162938E+00 (-0.2500137E-02) number of electron 674.0000011 magnetization 1.6313880 augmentation part 200.1849448 magnetization 1.3795714 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 0.238741 electrons x Angstroem Tr[quadrupol] -14309.709394 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001667 eV added-field ion interaction 0.547410 eV (added to PSCEN) Broyden mixing: rms(total) = 0.82956E-01 rms(broyden)= 0.82953E-01 rms(prec ) = 0.86731E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4532 23.4349 2.6495 2.6495 2.0433 2.0433 1.6077 1.6077 1.3786 0.8723 0.8723 0.6996 0.6996 0.7029 0.7029 0.6113 0.6113 0.5524 0.4964 0.1099 0.3462 0.3462 0.3501 0.3078 0.3078 0.2835 0.2618 0.2545 0.2478 0.2086 0.1902 0.1784 0.1613 0.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.19807984 Ewald energy TEWEN = 355026.96110391 -Hartree energ DENC = -404931.11591192 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.61240143 PAW double counting = 61589.07999280 -59967.88509975 entropy T*S EENTRO = -0.00043502 eigenvalues EBANDS = -2545.11204338 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.31127878 eV energy without entropy = -416.31084376 energy(sigma->0) = -416.31113378 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14904 total energy-change (2. order) :-0.1494163E+00 (-0.1588001E-02) number of electron 674.0000011 magnetization 1.0489595 augmentation part 200.2003006 magnetization 0.9380865 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.260148 electrons x Angstroem Tr[quadrupol] -14309.937667 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001980 eV added-field ion interaction 9.910744 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74174E-01 rms(broyden)= 0.74170E-01 rms(prec ) = 0.81167E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4406 23.6830 2.6898 2.6898 2.0346 2.0346 1.7223 1.7223 1.2964 0.8862 0.8862 0.7017 0.7017 0.7074 0.7074 0.6760 0.6760 0.5371 0.4777 0.4777 0.1099 0.3426 0.3426 0.3294 0.3092 0.3092 0.2632 0.2632 0.2567 0.2086 0.2426 0.1902 0.1784 0.1613 0.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.56110130 Ewald energy TEWEN = 355026.96110391 -Hartree energ DENC = -404922.85772265 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.46565065 PAW double counting = 61614.61689690 -59993.52939736 entropy T*S EENTRO = -0.00137556 eigenvalues EBANDS = -2562.62758559 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.46069508 eV energy without entropy = -416.45931952 energy(sigma->0) = -416.46023656 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13884 total energy-change (2. order) :-0.9171068E-01 (-0.1096109E-02) number of electron 674.0000011 magnetization 0.3545397 augmentation part 200.2100499 magnetization 0.3427222 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.264967 electrons x Angstroem Tr[quadrupol] -14309.804483 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002054 eV added-field ion interaction 14.047141 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78290E-01 rms(broyden)= 0.78289E-01 rms(prec ) = 0.82678E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4571 24.0942 2.5970 2.5970 2.4920 2.0321 2.0321 1.7027 1.2816 1.2816 0.8604 0.8604 0.7006 0.7006 0.7039 0.7039 0.6031 0.6031 0.5721 0.5721 0.1099 0.3632 0.3429 0.3429 0.3321 0.2989 0.2989 0.2617 0.2617 0.2534 0.2086 0.2379 0.1902 0.1784 0.1613 0.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.69742463 Ewald energy TEWEN = 355026.96110391 -Hartree energ DENC = -404912.07817742 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.35672610 PAW double counting = 61624.47297350 -60003.39372383 entropy T*S EENTRO = -0.00128600 eigenvalues EBANDS = -2577.51807995 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.55240576 eV energy without entropy = -416.55111976 energy(sigma->0) = -416.55197709 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14581 total energy-change (2. order) :-0.1070250E+00 (-0.2105263E-02) number of electron 674.0000011 magnetization 0.1776967 augmentation part 200.2122744 magnetization 0.2777869 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.235068 electrons x Angstroem Tr[quadrupol] -14309.361621 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001617 eV added-field ion interaction 13.163442 eV (added to PSCEN) Broyden mixing: rms(total) = 0.97929E-01 rms(broyden)= 0.97928E-01 rms(prec ) = 0.10374E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4467 24.1949 2.8749 2.7787 2.7787 2.0349 2.0349 1.3909 1.3909 1.4122 0.8645 0.8645 0.7002 0.7002 0.7019 0.7019 0.6296 0.6296 0.5414 0.5414 0.1099 0.3902 0.3413 0.3413 0.3361 0.3016 0.3016 0.2809 0.2637 0.2548 0.2548 0.2086 0.2350 0.1902 0.1784 0.1613 0.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.81416345 Ewald energy TEWEN = 355026.96110391 -Hartree energ DENC = -404900.38017535 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.27380808 PAW double counting = 61622.11240911 -60000.85494801 entropy T*S EENTRO = -0.00131353 eigenvalues EBANDS = -2588.53511179 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.65943080 eV energy without entropy = -416.65811728 energy(sigma->0) = -416.65899296 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12602 total energy-change (2. order) :-0.1352669E-01 (-0.5914160E-03) number of electron 674.0000011 magnetization 0.1159472 augmentation part 200.2047452 magnetization 0.2358188 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.224555 electrons x Angstroem Tr[quadrupol] -14309.193926 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001475 eV added-field ion interaction 12.574702 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92481E-01 rms(broyden)= 0.92480E-01 rms(prec ) = 0.94630E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4375 24.2975 3.1346 2.8443 2.8443 2.0373 2.0373 1.4770 1.4770 1.3578 0.8686 0.8686 0.7007 0.7007 0.7026 0.7026 0.6861 0.6861 0.5391 0.5108 0.5108 0.1099 0.3577 0.3423 0.3423 0.3376 0.2999 0.2999 0.2632 0.2602 0.2547 0.2395 0.2086 0.1784 0.1613 0.1666 0.1902 0.1910 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.22556484 Ewald energy TEWEN = 355026.96110391 -Hartree energ DENC = -404896.62566926 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.29123755 PAW double counting = 61611.31764812 -59989.86046360 entropy T*S EENTRO = -0.00055105 eigenvalues EBANDS = -2591.93246131 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.67295749 eV energy without entropy = -416.67240644 energy(sigma->0) = -416.67277381 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11941 total energy-change (2. order) :-0.4759916E-01 (-0.3738040E-03) number of electron 674.0000011 magnetization -0.0498801 augmentation part 200.1990862 magnetization 0.0663258 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.221989 electrons x Angstroem Tr[quadrupol] -14308.996949 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001442 eV added-field ion interaction 11.768672 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90149E-01 rms(broyden)= 0.90148E-01 rms(prec ) = 0.93701E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4435 24.5480 4.1026 2.5772 2.5772 2.0381 2.0381 1.6438 1.6438 1.4028 0.7013 0.7013 0.8887 0.8887 0.7040 0.7040 0.7618 0.7618 0.5718 0.5371 0.5371 0.1099 0.3874 0.3531 0.3420 0.3420 0.3065 0.3065 0.2885 0.2615 0.2573 0.2573 0.2086 0.2375 0.1902 0.1784 0.1613 0.1666 0.1710 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.41956830 Ewald energy TEWEN = 355026.96110391 -Hartree energ DENC = -404891.77147144 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.24931814 PAW double counting = 61597.54108706 -59975.91320756 entropy T*S EENTRO = -0.00026218 eigenvalues EBANDS = -2596.15732620 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.72055665 eV energy without entropy = -416.72029447 energy(sigma->0) = -416.72046925 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13222 total energy-change (2. order) :-0.7096766E-01 (-0.1048709E-02) number of electron 674.0000011 magnetization -0.1521105 augmentation part 200.1985325 magnetization -0.0316424 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.222470 electrons x Angstroem Tr[quadrupol] -14308.582171 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001448 eV added-field ion interaction 11.130412 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75493E-01 rms(broyden)= 0.75493E-01 rms(prec ) = 0.86125E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4520 24.6910 5.2643 2.3704 2.3704 2.0341 2.0341 1.9512 1.5134 1.5134 0.7011 0.7011 0.8713 0.8713 0.8387 0.8387 0.7023 0.7023 0.6095 0.5474 0.5474 0.4751 0.1099 0.3795 0.3445 0.3445 0.3264 0.3066 0.3066 0.2824 0.2596 0.2596 0.2535 0.2086 0.2362 0.1902 0.1784 0.1613 0.1666 0.1669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.78130221 Ewald energy TEWEN = 355026.96110391 -Hartree energ DENC = -404878.79239599 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.11532926 PAW double counting = 61585.00840705 -59963.30855595 entropy T*S EENTRO = -0.00022756 eigenvalues EBANDS = -2608.50712056 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.79152431 eV energy without entropy = -416.79129675 energy(sigma->0) = -416.79144846 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13067 total energy-change (2. order) :-0.7703833E-01 (-0.8172626E-03) number of electron 674.0000011 magnetization 0.0377137 augmentation part 200.2034540 magnetization 0.1512688 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.213374 electrons x Angstroem Tr[quadrupol] -14308.168437 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001332 eV added-field ion interaction 10.038693 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33730E-01 rms(broyden)= 0.33727E-01 rms(prec ) = 0.34425E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4688 24.5949 6.5544 2.5198 2.5198 2.0294 2.0294 2.1609 1.4084 1.4084 0.9394 0.9394 0.7009 0.7009 0.8390 0.8390 0.7026 0.7026 0.6777 0.5690 0.5690 0.5223 0.4241 0.1099 0.3437 0.3437 0.3508 0.3136 0.3136 0.2896 0.2704 0.2086 0.2560 0.2560 0.2485 0.2343 0.1902 0.1784 0.1613 0.1666 0.1660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.68969913 Ewald energy TEWEN = 355026.96110391 -Hartree energ DENC = -404865.81520199 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.94776167 PAW double counting = 61587.22436519 -59965.62443340 entropy T*S EENTRO = -0.00063619 eigenvalues EBANDS = -2620.20185428 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.86856264 eV energy without entropy = -416.86792645 energy(sigma->0) = -416.86835058 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12467 total energy-change (2. order) :-0.8367425E-01 (-0.6191272E-03) number of electron 674.0000011 magnetization 0.1105515 augmentation part 200.2027972 magnetization 0.1598215 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.200719 electrons x Angstroem Tr[quadrupol] -14307.872064 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001179 eV added-field ion interaction 8.844446 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24062E-01 rms(broyden)= 0.24060E-01 rms(prec ) = 0.29183E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4757 24.5755 7.4809 2.5599 2.5599 2.0295 2.0295 2.1032 1.4847 1.4847 0.9647 0.9647 0.7008 0.7008 0.8660 0.8660 0.7035 0.7035 0.5986 0.5986 0.5991 0.5374 0.5374 0.4440 0.1099 0.3615 0.3449 0.3449 0.3113 0.3113 0.2981 0.2086 0.2658 0.2563 0.2563 0.2450 0.2340 0.1902 0.1784 0.1613 0.1666 0.1660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.49560460 Ewald energy TEWEN = 355026.96110391 -Hartree energ DENC = -404857.38751418 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.82175451 PAW double counting = 61581.78128047 -59960.15775236 entropy T*S EENTRO = -0.00107820 eigenvalues EBANDS = -2627.41626896 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.95223689 eV energy without entropy = -416.95115870 energy(sigma->0) = -416.95187749 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10981 total energy-change (2. order) :-0.6664954E-01 (-0.1264497E-03) number of electron 674.0000011 magnetization 0.0184422 augmentation part 200.1987241 magnetization 0.0387619 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.193447 electrons x Angstroem Tr[quadrupol] -14307.784305 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001095 eV added-field ion interaction 7.946834 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17537E-01 rms(broyden)= 0.17537E-01 rms(prec ) = 0.18782E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5093 24.7276 9.0309 2.5455 2.5455 2.0299 2.0299 2.0936 1.6551 1.6551 1.1999 1.0383 1.0383 0.7008 0.7008 0.7031 0.7031 0.7158 0.6584 0.6584 0.5699 0.5699 0.5621 0.5156 0.1099 0.3722 0.3443 0.3443 0.3329 0.3105 0.3105 0.2930 0.2086 0.2643 0.2591 0.2546 0.2436 0.2327 0.1902 0.1784 0.1613 0.1666 0.1660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.59807675 Ewald energy TEWEN = 355026.96110391 -Hartree energ DENC = -404856.07591769 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.76409645 PAW double counting = 61575.67617575 -59953.98733332 entropy T*S EENTRO = -0.00087647 eigenvalues EBANDS = -2627.90484513 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.01888643 eV energy without entropy = -417.01800996 energy(sigma->0) = -417.01859427 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11102 total energy-change (2. order) :-0.8666582E-01 (-0.9636640E-04) number of electron 674.0000011 magnetization -0.0609917 augmentation part 200.1968549 magnetization -0.0356127 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.180348 electrons x Angstroem Tr[quadrupol] -14307.745394 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000952 eV added-field ion interaction 6.870639 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14822E-01 rms(broyden)= 0.14822E-01 rms(prec ) = 0.17012E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5228 24.8713 10.1541 2.4995 2.4995 2.0297 2.0297 1.7737 1.7737 1.7655 1.5629 1.0641 1.0641 0.7008 0.7008 0.7027 0.7027 0.6799 0.6799 0.6593 0.6538 0.6538 0.5676 0.5676 0.4166 0.1099 0.3590 0.3454 0.3454 0.3137 0.3137 0.3026 0.2914 0.2642 0.2583 0.2549 0.2086 0.2429 0.2329 0.1902 0.1784 0.1613 0.1666 0.1660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.52202476 Ewald energy TEWEN = 355026.96110391 -Hartree energ DENC = -404856.64793948 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.69724807 PAW double counting = 61577.84288070 -59956.17330547 entropy T*S EENTRO = -0.00095244 eigenvalues EBANDS = -2626.25724562 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.10555225 eV energy without entropy = -417.10459981 energy(sigma->0) = -417.10523477 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10833 total energy-change (2. order) :-0.2642483E-01 (-0.4568566E-04) number of electron 674.0000011 magnetization -0.0455768 augmentation part 200.1965085 magnetization -0.0124655 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.170319 electrons x Angstroem Tr[quadrupol] -14307.733033 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000849 eV added-field ion interaction 5.980390 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12542E-01 rms(broyden)= 0.12541E-01 rms(prec ) = 0.16285E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5259 24.8645 10.8629 2.4340 2.4340 2.0297 2.0297 2.2045 2.2045 1.4926 1.4926 1.0563 1.0563 0.7008 0.7008 0.7836 0.7836 0.7021 0.7021 0.6992 0.6992 0.6158 0.5518 0.5518 0.4296 0.1099 0.3690 0.3602 0.3453 0.3453 0.3108 0.3108 0.3002 0.2821 0.2629 0.2588 0.2551 0.2086 0.2430 0.2326 0.1902 0.1784 0.1613 0.1666 0.1660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.63187897 Ewald energy TEWEN = 355026.96110391 -Hartree energ DENC = -404857.60698132 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.68358796 PAW double counting = 61581.72988253 -59960.09770793 entropy T*S EENTRO = -0.00088480 eigenvalues EBANDS = -2624.38348970 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.13197708 eV energy without entropy = -417.13109228 energy(sigma->0) = -417.13168215 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10577 total energy-change (2. order) :-0.6767014E-02 (-0.2248783E-04) number of electron 674.0000011 magnetization -0.0128518 augmentation part 200.1962869 magnetization 0.0087765 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.163786 electrons x Angstroem Tr[quadrupol] -14307.730289 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000785 eV added-field ion interaction 5.262315 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73033E-02 rms(broyden)= 0.73029E-02 rms(prec ) = 0.90911E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5667 24.7572 11.2852 2.0345 2.0345 2.5000 2.5000 1.8014 1.8014 1.1012 0.8487 0.8487 0.9156 0.9156 0.7046 0.7046 0.6596 0.5572 0.5572 0.5179 0.5179 0.1030 0.4013 0.4013 0.1612 0.1661 0.1666 0.1786 0.1900 0.3366 0.3366 0.3296 0.3089 0.2086 0.2947 0.2326 0.2711 0.2648 0.2561 0.2561 0.2427 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.91386839 Ewald energy TEWEN = 355026.96110391 -Hartree energ DENC = -404858.58521085 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.68793524 PAW double counting = 61583.28472364 -59961.66660682 entropy T*S EENTRO = -0.00083062 eigenvalues EBANDS = -2622.68436031 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.13874410 eV energy without entropy = -417.13791348 energy(sigma->0) = -417.13846722 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9252 total energy-change (2. order) :-0.1628009E-02 (-0.7427121E-05) number of electron 674.0000011 magnetization 0.0171538 augmentation part 200.1972571 magnetization 0.0279507 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.161531 electrons x Angstroem Tr[quadrupol] -14307.739899 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000763 eV added-field ion interaction 5.189878 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43162E-02 rms(broyden)= 0.43158E-02 rms(prec ) = 0.50067E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5564 24.7366 11.5175 2.6260 2.6260 2.0299 2.0299 1.8664 1.8664 1.1268 0.8420 0.8420 0.9588 0.9588 0.7054 0.7054 0.6675 0.5725 0.5725 0.5967 0.5040 0.0968 0.4106 0.4106 0.3588 0.3588 0.1612 0.1661 0.1666 0.1786 0.1900 0.2086 0.3217 0.3217 0.3059 0.2960 0.2325 0.2426 0.2651 0.2572 0.2572 0.2530 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.84145208 Ewald energy TEWEN = 355026.96110391 -Hartree energ DENC = -404858.97177801 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.68737304 PAW double counting = 61585.30023356 -59963.70731195 entropy T*S EENTRO = -0.00085376 eigenvalues EBANDS = -2622.20122429 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.14037211 eV energy without entropy = -417.13951834 energy(sigma->0) = -417.14008752 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9052 total energy-change (2. order) :-0.9858599E-03 (-0.6399378E-05) number of electron 674.0000011 magnetization 0.0254759 augmentation part 200.1978494 magnetization 0.0263678 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.156561 electrons x Angstroem Tr[quadrupol] -14307.742896 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000717 eV added-field ion interaction 4.563079 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28077E-02 rms(broyden)= 0.28074E-02 rms(prec ) = 0.34630E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5526 24.7225 11.6810 2.7254 2.7254 2.0294 2.0294 1.9537 1.9537 1.2524 0.8436 0.8436 0.9627 0.9627 0.7380 0.7380 0.7139 0.7139 0.5588 0.5588 0.5470 0.5470 0.1041 0.4025 0.4025 0.1612 0.1661 0.1666 0.1787 0.1900 0.3495 0.3397 0.3321 0.2086 0.3089 0.3007 0.2948 0.2326 0.2653 0.2566 0.2566 0.2487 0.2424 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.21469917 Ewald energy TEWEN = 355026.96110391 -Hartree energ DENC = -404860.01857175 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.69236253 PAW double counting = 61585.90727257 -59964.32669845 entropy T*S EENTRO = -0.00086785 eigenvalues EBANDS = -2620.52129140 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.14135797 eV energy without entropy = -417.14049012 energy(sigma->0) = -417.14106868 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7819 total energy-change (2. order) :-0.1066257E-02 (-0.3274886E-05) number of electron 674.0000011 magnetization 0.0250308 augmentation part 200.1976997 magnetization 0.0220843 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.152411 electrons x Angstroem Tr[quadrupol] -14307.744587 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000680 eV added-field ion interaction 3.987370 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24763E-02 rms(broyden)= 0.24760E-02 rms(prec ) = 0.28739E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5441 24.7124 11.7782 3.1572 2.0325 2.0325 2.5017 1.9899 1.9899 1.4443 1.0366 1.0366 0.8296 0.8296 0.7283 0.7283 0.7727 0.7727 0.5471 0.5471 0.5560 0.5560 0.1046 0.4181 0.4181 0.3947 0.1612 0.1661 0.1666 0.1787 0.1900 0.3397 0.3397 0.3310 0.2085 0.3092 0.2947 0.2947 0.2326 0.2645 0.2568 0.2568 0.2467 0.2422 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.63902766 Ewald energy TEWEN = 355026.96110391 -Hartree energ DENC = -404861.05960269 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.69681011 PAW double counting = 61585.29063846 -59963.71338366 entropy T*S EENTRO = -0.00086834 eigenvalues EBANDS = -2618.90678298 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.14242422 eV energy without entropy = -417.14155588 energy(sigma->0) = -417.14213477 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7150 total energy-change (2. order) :-0.8290257E-03 (-0.1951762E-05) number of electron 674.0000011 magnetization 0.0151715 augmentation part 200.1972901 magnetization 0.0112062 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.149326 electrons x Angstroem Tr[quadrupol] -14307.739403 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000652 eV added-field ion interaction 3.461126 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18996E-02 rms(broyden)= 0.18993E-02 rms(prec ) = 0.22268E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5446 24.7065 11.8714 3.5116 2.0361 2.0361 2.4356 2.0043 2.0043 1.8214 1.1002 1.1002 0.8311 0.8311 0.8350 0.8350 0.7247 0.7247 0.6519 0.5492 0.5492 0.5447 0.5447 0.1045 0.4054 0.4054 0.3497 0.3497 0.1612 0.1661 0.1666 0.1787 0.1900 0.3276 0.2085 0.3105 0.3105 0.2924 0.2857 0.2326 0.2644 0.2568 0.2568 0.2464 0.2422 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.11281187 Ewald energy TEWEN = 355026.96110391 -Hartree energ DENC = -404861.85416434 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.69985743 PAW double counting = 61584.38507891 -59962.80739664 entropy T*S EENTRO = -0.00088678 eigenvalues EBANDS = -2617.59029092 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.14325325 eV energy without entropy = -417.14236647 energy(sigma->0) = -417.14295765 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6814 total energy-change (2. order) :-0.7134790E-03 (-0.1277051E-05) number of electron 674.0000011 magnetization 0.0095504 augmentation part 200.1969411 magnetization 0.0072112 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.146920 electrons x Angstroem Tr[quadrupol] -14307.706442 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000631 eV added-field ion interaction 2.528648 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18928E-02 rms(broyden)= 0.18925E-02 rms(prec ) = 0.24033E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5177 21.5111 11.5100 3.5827 2.5108 1.8621 1.8621 1.8359 1.6571 1.0594 1.0594 0.9875 0.8943 0.8943 0.7922 0.7922 0.6443 0.6443 0.5841 0.4844 0.4844 0.0910 0.3534 0.3534 0.3672 0.3507 0.1613 0.1655 0.1664 0.1796 0.1899 0.3076 0.2942 0.2942 0.2312 0.2778 0.2654 0.2654 0.2536 0.2452 0.2421 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.18035376 Ewald energy TEWEN = 355026.96110391 -Hartree energ DENC = -404862.42231784 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.70155893 PAW double counting = 61583.72201586 -59962.14338145 entropy T*S EENTRO = -0.00088453 eigenvalues EBANDS = -2616.09304868 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.14396673 eV energy without entropy = -417.14308219 energy(sigma->0) = -417.14367188 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6505 total energy-change (2. order) :-0.3330983E-03 (-0.6186177E-06) number of electron 674.0000011 magnetization 0.0039023 augmentation part 200.1968738 magnetization 0.0029810 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.145983 electrons x Angstroem Tr[quadrupol] -14307.668515 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000623 eV added-field ion interaction 1.641400 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16369E-02 rms(broyden)= 0.16366E-02 rms(prec ) = 0.21382E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5104 21.4824 11.5671 3.9405 2.5389 1.8737 1.8737 1.9164 1.6801 1.0549 1.0549 1.0437 0.9454 0.9454 0.7912 0.7912 0.7351 0.6071 0.6071 0.5724 0.4772 0.1032 0.3840 0.3595 0.3595 0.3429 0.3429 0.1613 0.1655 0.1664 0.1796 0.1899 0.3017 0.2952 0.2952 0.2312 0.2761 0.2662 0.2662 0.2537 0.2420 0.2451 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.29311435 Ewald energy TEWEN = 355026.96110391 -Hartree energ DENC = -404862.74378839 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.70244188 PAW double counting = 61583.34810843 -59961.76719047 entropy T*S EENTRO = -0.00088787 eigenvalues EBANDS = -2614.88783499 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.14429983 eV energy without entropy = -417.14341196 energy(sigma->0) = -417.14400387 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5917 total energy-change (2. order) :-0.3389310E-03 (-0.5009190E-06) number of electron 674.0000011 magnetization 0.0045473 augmentation part 200.1968578 magnetization 0.0046205 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 0.145650 electrons x Angstroem Tr[quadrupol] -14307.606510 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000621 eV added-field ion interaction 0.333961 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84834E-03 rms(broyden)= 0.84768E-03 rms(prec ) = 0.92931E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4972 21.5433 11.5681 4.2509 2.5440 1.8852 1.8852 1.8432 1.8432 1.0554 1.0554 0.9785 0.9435 0.9435 0.9003 0.8044 0.8044 0.6003 0.5963 0.5963 0.4765 0.1026 0.4109 0.3701 0.3701 0.3451 0.3451 0.1613 0.1655 0.1663 0.1796 0.1899 0.3085 0.3085 0.2278 0.2906 0.2779 0.2721 0.2721 0.2648 0.2479 0.2449 0.2419 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.98567829 Ewald energy TEWEN = 355026.96110391 -Hartree energ DENC = -404862.99381109 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.70300054 PAW double counting = 61583.13879963 -59961.55801859 entropy T*S EENTRO = -0.00088295 eigenvalues EBANDS = -2613.33114181 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.14463876 eV energy without entropy = -417.14375580 energy(sigma->0) = -417.14434444 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5092 total energy-change (2. order) :-0.1336545E-03 (-0.2896281E-06) number of electron 674.0000011 magnetization 0.0033268 augmentation part 200.1966802 magnetization 0.0029508 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.143093 electrons x Angstroem Tr[quadrupol] -14307.889498 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000599 eV added-field ion interaction 5.878269 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17200E-02 rms(broyden)= 0.17197E-02 rms(prec ) = 0.24017E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4927 21.5813 11.5783 4.4065 2.5731 1.8804 1.8804 2.1280 1.6940 1.0583 1.0583 1.2387 1.0558 0.9480 0.9480 0.7816 0.7816 0.6423 0.6423 0.5969 0.5969 0.0806 0.4772 0.3820 0.3580 0.3580 0.1613 0.1663 0.1652 0.1796 0.1899 0.3421 0.3421 0.2201 0.3031 0.3031 0.2963 0.2755 0.2648 0.2648 0.2591 0.2412 0.2412 0.2446 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.53000740 Ewald energy TEWEN = 355026.96110391 -Hartree energ DENC = -404863.21418600 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.70392323 PAW double counting = 61583.17947777 -59961.59980465 entropy T*S EENTRO = -0.00088553 eigenvalues EBANDS = -2618.65504185 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.14477241 eV energy without entropy = -417.14388688 energy(sigma->0) = -417.14447723 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4714 total energy-change (2. order) :-0.1840912E-03 (-0.2092379E-06) number of electron 674.0000011 magnetization 0.0025895 augmentation part 200.1966568 magnetization 0.0025092 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.141438 electrons x Angstroem Tr[quadrupol] -14308.018880 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000585 eV added-field ion interaction 8.342270 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16602E-02 rms(broyden)= 0.16599E-02 rms(prec ) = 0.23927E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4866 21.5800 11.5861 4.6541 2.6438 1.8835 1.8835 2.2464 1.5853 1.5853 1.0557 1.0557 1.0130 1.0130 1.0007 0.7753 0.7753 0.6490 0.6353 0.6353 0.6032 0.4820 0.0859 0.4520 0.3803 0.3542 0.3542 0.3442 0.3421 0.1613 0.1664 0.1652 0.1899 0.1797 0.2191 0.3001 0.2921 0.2921 0.2652 0.2652 0.2755 0.2590 0.2411 0.2411 0.2446 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.99402216 Ewald energy TEWEN = 355026.96110391 -Hartree energ DENC = -404863.34003493 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.70413809 PAW double counting = 61583.10587114 -59961.52596370 entropy T*S EENTRO = -0.00088601 eigenvalues EBANDS = -2620.99384048 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.14495650 eV energy without entropy = -417.14407049 energy(sigma->0) = -417.14466116 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4709 total energy-change (2. order) :-0.1325188E-03 (-0.1962234E-06) number of electron 674.0000011 magnetization -0.0009574 augmentation part 200.1966659 magnetization -0.0009872 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.141352 electrons x Angstroem Tr[quadrupol] -14308.064698 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000585 eV added-field ion interaction 9.180716 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40106E-03 rms(broyden)= 0.39961E-03 rms(prec ) = 0.43519E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1805 12.4664 6.4847 4.2635 2.3430 2.2025 1.3631 1.3631 1.6856 1.1329 1.1329 1.1460 1.1460 0.8041 0.8041 0.6883 0.6883 0.6676 0.6288 0.5839 0.0420 0.4447 0.4447 0.3822 0.3635 0.3390 0.3390 0.1613 0.1650 0.1662 0.1786 0.1932 0.3053 0.2995 0.2623 0.2623 0.2772 0.2772 0.2353 0.2452 0.2414 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.83246953 Ewald energy TEWEN = 355026.96110391 -Hartree energ DENC = -404863.46800632 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.70452908 PAW double counting = 61583.12790010 -59961.54838837 entropy T*S EENTRO = -0.00087780 eigenvalues EBANDS = -2621.70445246 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.14508902 eV energy without entropy = -417.14421122 energy(sigma->0) = -417.14479642 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5623 total energy-change (2. order) :-0.1002632E-03 (-0.2342570E-06) number of electron 674.0000011 magnetization -0.0007686 augmentation part 200.1967077 magnetization -0.0000704 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.142086 electrons x Angstroem Tr[quadrupol] -14308.066462 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000591 eV added-field ion interaction 9.228412 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13896E-02 rms(broyden)= 0.13892E-02 rms(prec ) = 0.20123E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1680 12.4674 6.5587 4.2645 2.3705 2.1903 1.3880 1.3880 1.7140 1.1328 1.1328 1.1605 1.1605 0.7971 0.7971 0.7516 0.7516 0.7090 0.6318 0.0228 0.5629 0.4539 0.4232 0.3853 0.3853 0.3562 0.3562 0.1613 0.1650 0.1663 0.1785 0.1898 0.3170 0.3042 0.2931 0.2849 0.2729 0.2610 0.2610 0.2351 0.2411 0.2450 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.88015902 Ewald energy TEWEN = 355026.96110391 -Hartree energ DENC = -404863.54214874 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.70470635 PAW double counting = 61583.16545208 -59961.58647211 entropy T*S EENTRO = -0.00087143 eigenvalues EBANDS = -2621.67775168 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.14518928 eV energy without entropy = -417.14431786 energy(sigma->0) = -417.14489881 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2706 total energy-change (2. order) :-0.2307698E-04 (-0.2024167E-07) number of electron 674.0000011 magnetization -0.0009753 augmentation part 200.1966818 magnetization -0.0003360 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.142033 electrons x Angstroem Tr[quadrupol] -14308.066283 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000590 eV added-field ion interaction 9.224947 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98730E-03 rms(broyden)= 0.98680E-03 rms(prec ) = 0.14307E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1673 12.4883 6.9243 4.2735 2.3951 2.2233 1.4453 1.4453 1.7138 1.0977 1.0977 1.1680 1.1680 0.8175 0.8175 0.8999 0.7250 0.7250 0.6303 0.0281 0.5840 0.5037 0.4100 0.4100 0.3857 0.3730 0.3730 0.1613 0.1649 0.1662 0.1786 0.3368 0.1883 0.3056 0.3056 0.2943 0.2769 0.2769 0.2623 0.2623 0.2348 0.2414 0.2452 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.87669467 Ewald energy TEWEN = 355026.96110391 -Hartree energ DENC = -404863.57351836 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.70488886 PAW double counting = 61583.23570179 -59961.65721346 entropy T*S EENTRO = -0.00087468 eigenvalues EBANDS = -2621.64262841 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.14521236 eV energy without entropy = -417.14433768 energy(sigma->0) = -417.14492080 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2719 total energy-change (2. order) :-0.3507511E-04 (-0.1867837E-07) number of electron 674.0000011 magnetization -0.0013230 augmentation part 200.1966678 magnetization -0.0006273 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.142180 electrons x Angstroem Tr[quadrupol] -14308.044162 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000591 eV added-field ion interaction 8.810276 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78864E-03 rms(broyden)= 0.78801E-03 rms(prec ) = 0.11419E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1799 12.5362 7.4784 4.2922 2.3977 2.3977 1.4973 1.4973 1.6713 1.0033 1.0033 1.1788 1.1160 1.1160 0.9013 0.9013 0.7652 0.6959 0.6959 0.6365 0.0290 0.5725 0.4974 0.4441 0.4441 0.3900 0.3810 0.1614 0.1647 0.1662 0.1784 0.1853 0.3467 0.3355 0.3070 0.2994 0.2773 0.2773 0.2660 0.2561 0.2561 0.2454 0.2373 0.2353 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.46202279 Ewald energy TEWEN = 355026.96110391 -Hartree energ DENC = -404863.60827868 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.70507286 PAW double counting = 61583.28150395 -59961.70340411 entropy T*S EENTRO = -0.00087404 eigenvalues EBANDS = -2621.19302744 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.14524744 eV energy without entropy = -417.14437340 energy(sigma->0) = -417.14495609 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2888 total energy-change (2. order) :-0.4046933E-04 (-0.2580743E-07) number of electron 674.0000011 magnetization -0.0009340 augmentation part 200.1966724 magnetization -0.0001834 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.142206 electrons x Angstroem Tr[quadrupol] -14308.042777 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000592 eV added-field ion interaction 8.811904 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29444E-03 rms(broyden)= 0.29271E-03 rms(prec ) = 0.38361E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1996 12.5883 7.7965 4.7017 2.5915 2.5915 1.5035 1.5035 1.5988 1.5576 1.1114 1.1114 0.8732 0.8732 0.9684 0.9684 0.9629 0.7130 0.7130 0.6473 0.0236 0.5605 0.5605 0.4692 0.4692 0.3942 0.3743 0.3562 0.3462 0.3462 0.1614 0.1647 0.1662 0.1784 0.1840 0.3084 0.2993 0.2781 0.2781 0.2617 0.2617 0.2331 0.2359 0.2489 0.2453 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.46365057 Ewald energy TEWEN = 355026.96110391 -Hartree energ DENC = -404863.62821655 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.70511850 PAW double counting = 61583.29750735 -59961.71969710 entropy T*S EENTRO = -0.00087743 eigenvalues EBANDS = -2621.17451047 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.14528791 eV energy without entropy = -417.14441047 energy(sigma->0) = -417.14499543 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3253 total energy-change (2. order) :-0.5415796E-04 (-0.4355207E-07) number of electron 674.0000011 magnetization 0.0025087 augmentation part 200.1967142 magnetization 0.0030704 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.142627 electrons x Angstroem Tr[quadrupol] -14308.019891 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000595 eV added-field ion interaction 8.412428 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45766E-03 rms(broyden)= 0.45657E-03 rms(prec ) = 0.63918E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1237 12.1048 5.9905 3.2832 2.8855 2.0734 1.5458 1.2596 1.2596 1.2037 0.8928 0.8928 0.9965 0.9422 0.8233 0.7546 0.6455 0.6455 0.6232 0.0212 0.5422 0.4585 0.3879 0.3879 0.3817 0.1613 0.1814 0.1814 0.1647 0.1664 0.3547 0.3280 0.3107 0.3016 0.2919 0.2746 0.2615 0.2348 0.2393 0.2472 0.2460 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.06417052 Ewald energy TEWEN = 355026.96110391 -Hartree energ DENC = -404863.65285946 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.70508302 PAW double counting = 61583.29015792 -59961.71247856 entropy T*S EENTRO = -0.00087549 eigenvalues EBANDS = -2620.75027723 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.14534206 eV energy without entropy = -417.14446657 energy(sigma->0) = -417.14505023 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2840 total energy-change (2. order) :-0.2082357E-04 (-0.2835517E-07) number of electron 674.0000011 magnetization 0.0020526 augmentation part 200.1966872 magnetization 0.0017317 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.142928 electrons x Angstroem Tr[quadrupol] -14307.996907 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000598 eV added-field ion interaction 8.003736 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45194E-03 rms(broyden)= 0.45085E-03 rms(prec ) = 0.64795E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1196 12.1136 6.0061 3.3415 2.9355 2.0748 1.5865 1.4248 1.4248 1.2215 0.8379 0.8379 0.9720 0.9720 0.8742 0.7741 0.6894 0.6412 0.6412 0.0222 0.5600 0.4547 0.4547 0.3901 0.3901 0.1805 0.1805 0.1613 0.1647 0.1664 0.3572 0.3539 0.3285 0.3016 0.2944 0.2790 0.2747 0.2615 0.2330 0.2350 0.2449 0.2448 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.65547646 Ewald energy TEWEN = 355026.96110391 -Hartree energ DENC = -404863.65556969 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.70501062 PAW double counting = 61583.27510187 -59961.69715138 entropy T*S EENTRO = -0.00087693 eigenvalues EBANDS = -2620.33909107 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.14536289 eV energy without entropy = -417.14448596 energy(sigma->0) = -417.14507058 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2705 total energy-change (2. order) :-0.1755395E-04 (-0.1757483E-07) number of electron 674.0000011 magnetization 0.0008706 augmentation part 200.1966856 magnetization 0.0006282 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.143124 electrons x Angstroem Tr[quadrupol] -14307.973841 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000599 eV added-field ion interaction 7.587678 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20239E-03 rms(broyden)= 0.19992E-03 rms(prec ) = 0.27590E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1307 12.1796 5.9049 3.2459 3.2459 2.1566 2.0122 1.5372 1.5372 1.2081 0.8693 0.8693 0.9683 0.9683 0.8941 0.7729 0.7729 0.0211 0.6423 0.6423 0.5947 0.5563 0.4607 0.3972 0.3972 0.3742 0.3742 0.3551 0.1613 0.1648 0.1664 0.1798 0.1798 0.3285 0.3016 0.2926 0.2271 0.2349 0.2744 0.2688 0.2609 0.2429 0.2457 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.23941597 Ewald energy TEWEN = 355026.96110391 -Hartree energ DENC = -404863.65946739 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.70497672 PAW double counting = 61583.27328515 -59961.69538186 entropy T*S EENTRO = -0.00087745 eigenvalues EBANDS = -2619.91906880 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.14538044 eV energy without entropy = -417.14450299 energy(sigma->0) = -417.14508796 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2738 total energy-change (2. order) :-0.2089407E-04 (-0.1840398E-07) number of electron 674.0000011 magnetization 0.0001803 augmentation part 200.1966840 magnetization 0.0001762 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.143361 electrons x Angstroem Tr[quadrupol] -14307.950797 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000601 eV added-field ion interaction 7.172523 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76649E-04 rms(broyden)= 0.69880E-04 rms(prec ) = 0.76834E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1343 12.1766 5.8543 3.5055 3.5055 2.3855 2.0521 1.6096 1.4494 1.1654 0.8890 0.8890 0.9693 0.9693 0.9764 0.8645 0.7245 0.7084 0.0196 0.6443 0.6339 0.5568 0.4598 0.4311 0.3972 0.3972 0.3844 0.1614 0.1789 0.1798 0.1649 0.1662 0.3549 0.2069 0.3283 0.3006 0.3006 0.2349 0.2427 0.2456 0.2750 0.2644 0.2605 0.2911 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.82425911 Ewald energy TEWEN = 355026.96110391 -Hartree energ DENC = -404863.66531894 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.70493236 PAW double counting = 61583.26292098 -59961.68501646 entropy T*S EENTRO = -0.00087912 eigenvalues EBANDS = -2619.49803649 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.14540134 eV energy without entropy = -417.14452221 energy(sigma->0) = -417.14510829 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2572 total energy-change (2. order) :-0.1318123E-04 (-0.1573897E-07) number of electron 674.0000011 magnetization 0.0001750 augmentation part 200.1966795 magnetization 0.0003049 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.143580 electrons x Angstroem Tr[quadrupol] -14307.928281 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000603 eV added-field ion interaction 6.755084 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89666E-04 rms(broyden)= 0.83971E-04 rms(prec ) = 0.10716E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1391 12.1781 5.8955 4.2677 3.3895 2.3352 2.0525 1.6697 1.3247 1.2063 1.2063 0.8418 0.8418 0.9654 0.9654 0.8949 0.7009 0.7009 0.6512 0.6512 0.0189 0.5927 0.5730 0.4544 0.4442 0.3925 0.3925 0.3693 0.3542 0.1615 0.1791 0.1751 0.1648 0.1664 0.1973 0.3283 0.3097 0.2970 0.2925 0.2745 0.2351 0.2620 0.2579 0.2420 0.2456 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.40681884 Ewald energy TEWEN = 355026.96110391 -Hartree energ DENC = -404863.67572570 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.70492714 PAW double counting = 61583.26357302 -59961.68566313 entropy T*S EENTRO = -0.00087816 eigenvalues EBANDS = -2619.07020375 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.14541452 eV energy without entropy = -417.14453636 energy(sigma->0) = -417.14512180 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2540 total energy-change (2. order) :-0.7272407E-05 (-0.1231544E-07) number of electron 674.0000011 magnetization 0.0001750 augmentation part 200.1966795 magnetization 0.0003049 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.143753 electrons x Angstroem Tr[quadrupol] -14307.905879 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000605 eV added-field ion interaction 6.334312 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.98604531 Ewald energy TEWEN = 355026.96110391 -Hartree energ DENC = -404863.68264765 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.70491956 PAW double counting = 61583.26984528 -59961.69189918 entropy T*S EENTRO = -0.00087831 eigenvalues EBANDS = -2618.64254402 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.14542179 eV energy without entropy = -417.14454348 energy(sigma->0) = -417.14512902 -------------------------------------------------------------------------------------------------------- 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 -73.9817 2 -73.9733 3 -73.9780 4 -73.9795 5 -73.9747 6 -73.9636 7 -73.9705 8 -73.9693 9 -73.9841 10 -73.9724 11 -73.9828 12 -73.9661 13 -73.9795 14 -73.9848 15 -73.9827 16 -73.9767 17 -74.5059 18 -74.5067 19 -74.4914 20 -74.4974 21 -74.5000 22 -74.4987 23 -74.4838 24 -74.5073 25 -74.4898 26 -74.4946 27 -74.5006 28 -74.4987 29 -74.5045 30 -74.5085 31 -74.5043 32 -74.4922 33 -74.5107 34 -74.4980 35 -74.5292 36 -74.5120 37 -74.5077 38 -74.5024 39 -74.5044 40 -74.5146 41 -74.4907 42 -74.4893 43 -74.4936 44 -74.4895 45 -74.4849 46 -74.5018 47 -74.5558 48 -74.4950 49 -73.9751 50 -74.0001 51 -74.0218 52 -74.0088 53 -74.1782 54 -73.9657 55 -73.9929 56 -74.0085 57 -74.0076 58 -73.9894 59 -74.0060 60 -73.9925 61 -74.0037 62 -74.0029 63 -73.9754 64 -74.0107 65 -40.4984 66 -39.4690 67 -39.5731 68 -40.7261 69 -76.9996 70 -76.9590 71 -77.0124 72 -75.5344 73 -94.7771 E-fermi : -0.3335 XC(G=0): -5.1235 alpha+bet : -5.3744 Fermi energy: -0.3335393237 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.2467 1.00000 2 -21.3722 1.00000 3 -21.0510 1.00000 4 -20.2122 1.00000 5 -12.3873 1.00000 6 -9.9382 1.00000 7 -9.7995 1.00000 8 -9.1132 1.00000 9 -8.5792 1.00000 10 -8.1084 1.00000 11 -8.0979 1.00000 12 -8.0968 1.00000 13 -8.0911 1.00000 14 -8.0874 1.00000 15 -8.0841 1.00000 16 -7.5185 1.00000 17 -7.4091 1.00000 18 -7.2951 1.00000 19 -7.1713 1.00000 20 -7.1652 1.00000 21 -7.1611 1.00000 22 -7.0881 1.00000 23 -7.0225 1.00000 24 -7.0205 1.00000 25 -7.0189 1.00000 26 -7.0076 1.00000 27 -7.0028 1.00000 28 -6.9995 1.00000 29 -6.9956 1.00000 30 -6.9813 1.00000 31 -6.8301 1.00000 32 -6.5702 1.00000 33 -6.5613 1.00000 34 -6.5572 1.00000 35 -6.4546 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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) -37.77318 E6 (eV) : -19.9767 E8 (eV) : -17.7965 % 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 390444.40720390175.37460************ -208.83476 -216.95263 -33.30510 Hartree400697.42005400424.13590************ -155.79868 -176.82285 18.30329 E(xc) -2991.23254 -2991.02672 -3009.31102 -0.19679 -0.17734 -0.24544 Local ************************809697.48310 353.16018 395.68566 4.90491 n-local 307.14627 302.61469 243.07892 0.68032 2.09338 1.22033 augment 3337.39375 3338.13271 3448.88059 0.25033 -1.14988 -0.21284 Kinetic 9879.59217 9859.33586 10142.13934 10.22729 -0.78263 10.16121 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -39.74973 -39.68142 -26.83653 0.02117 0.01992 -0.01549 ------------------------------------------------------------------------------------- Total -68.64395 -67.49726 -1.90065 -0.49093 1.91363 0.81086 in kB -35.56148 -34.96743 -0.98464 -0.25433 0.99137 0.42007 external pressure = -23.84 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 ----------------------------------------------------------------------------------------------- -.328E+00 -.362E-01 0.287E+04 0.313E+00 0.472E-01 -.287E+04 0.131E-01 -.849E-02 -.103E+01 -.775E-05 -.183E-03 0.209E-02 0.150E+00 0.341E+00 0.288E+04 -.155E+00 -.324E+00 -.288E+04 0.735E-02 -.112E-01 -.971E+00 0.715E-04 0.304E-05 0.205E-02 0.573E+00 -.481E+00 0.287E+04 -.534E+00 0.474E+00 -.287E+04 -.365E-01 0.151E-01 -.999E+00 -.206E-03 -.332E-03 0.221E-02 0.134E+01 0.102E+00 0.287E+04 -.134E+01 -.640E-01 -.287E+04 -.101E-01 -.378E-01 -.993E+00 -.104E-03 -.191E-03 0.224E-02 0.584E+00 0.251E-01 0.287E+04 -.592E+00 -.480E-01 -.287E+04 0.580E-02 0.270E-01 -.103E+01 0.784E-04 0.748E-04 0.231E-02 0.636E+00 0.163E+01 0.287E+04 -.622E+00 -.157E+01 -.287E+04 -.704E-02 -.572E-01 -.104E+01 -.127E-03 0.160E-03 0.226E-02 0.342E+00 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-.219E-04 0.118E-04 -.129E-02 ----------------------------------------------------------------------------------------------- -.415E+02 -.107E+02 0.306E+02 -.256E-12 -.263E-12 0.318E-11 0.415E+02 0.107E+02 -.310E+02 0.106E-03 0.107E-03 0.332E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 10.99240 6.36115 0.03187 -0.001800 0.002364 0.023584 9.60819 8.76206 0.02881 0.002337 0.006439 0.013149 8.22296 6.36121 0.03591 0.002082 0.007664 0.028093 6.83587 8.76202 0.03563 -0.002356 -0.000057 0.040663 12.37864 3.95973 0.03423 -0.002298 0.004104 0.021919 10.99408 1.55999 0.03252 0.007245 -0.002223 0.040009 9.60847 3.96088 0.03208 -0.001555 0.007017 0.033656 2.67699 1.56094 0.02793 0.004579 0.001084 0.004613 15.15160 8.76195 0.03877 0.004215 0.001641 0.047450 13.76399 6.36157 0.03373 -0.003063 0.007905 0.015232 12.37793 8.76187 0.03382 0.000751 0.005024 0.022374 5.45045 6.36057 0.03395 0.005331 0.004107 0.031685 8.22194 1.55993 0.03223 -0.003158 0.003531 0.033739 6.83678 3.96049 0.03795 0.004288 0.003026 0.032625 5.45000 1.55966 0.03485 -0.000600 -0.000341 0.019702 4.06397 3.95969 0.03475 0.003351 0.001768 0.015739 12.37866 7.15850 2.33130 -0.005343 0.004217 -0.050933 10.99250 4.75789 2.33303 -0.020580 -0.001789 -0.023369 9.60596 7.16128 2.33361 -0.000286 -0.001040 -0.050516 13.76727 4.75864 2.33059 -0.025076 -0.000133 -0.086962 10.99248 9.55923 2.33373 0.003090 -0.006484 -0.043608 4.06487 2.35881 2.33245 -0.005205 -0.020454 -0.073827 8.22296 9.56093 2.32603 0.003307 -0.016401 -0.028434 12.38273 2.35801 2.33482 -0.025836 -0.028184 -0.057280 8.21793 4.76130 2.33825 0.024943 -0.007967 -0.036944 6.83244 7.15635 2.33954 0.011895 0.008641 -0.031357 5.44884 4.75905 2.33862 0.016382 -0.007170 -0.087041 15.15376 7.15454 2.33816 -0.000478 0.020821 -0.047438 9.60861 2.35781 2.33095 0.006658 -0.015654 -0.028536 13.76450 9.55824 2.33400 -0.002346 0.006178 -0.030498 6.83238 2.35985 2.33623 0.029089 -0.017961 -0.045944 16.53751 9.54922 2.34356 0.002004 -0.003011 -0.008274 5.45509 3.15283 4.59228 0.017822 -0.028328 -0.080180 4.05897 5.55047 4.57976 -0.004447 -0.013884 -0.056169 2.67395 3.15067 4.58456 -0.064771 -0.031737 -0.105722 12.37351 5.54912 4.58172 -0.022427 -0.011794 -0.049435 6.83989 0.75607 4.58987 -0.001077 -0.008515 -0.023081 10.99174 7.95137 4.58747 0.005864 -0.002105 -0.021610 4.06299 0.75158 4.58553 -0.003956 -0.000005 -0.020189 13.76447 7.95833 4.58565 -0.004073 0.010287 -0.025808 9.60483 5.54693 4.59519 -0.004733 0.016471 -0.032857 8.22849 3.15216 4.59241 0.017556 -0.012367 -0.037976 6.83616 5.55261 4.59886 0.007070 -0.026737 -0.059600 10.98816 3.15322 4.59488 -0.005934 -0.024823 -0.032988 8.22195 7.95466 4.58776 -0.000596 -0.016551 -0.008927 1.28803 0.75218 4.58519 -0.008288 -0.029187 -0.006278 5.45133 7.93588 4.61975 -0.007803 0.005328 -0.008660 9.60710 0.75379 4.59013 0.021000 -0.022992 -0.013718 6.85126 3.92302 6.88342 -0.002191 -0.034343 0.028057 5.45133 1.53768 6.88093 -0.002968 -0.037524 0.050211 4.03968 3.90920 6.83647 -0.043974 -0.031993 -0.047449 8.22090 1.54514 6.90054 0.008330 -0.033487 0.011780 5.44226 6.32812 6.88182 0.001605 -0.023048 0.034270 15.14201 8.75587 6.88528 -0.011766 -0.009836 0.070708 13.73683 6.35384 6.84923 -0.016806 -0.011177 -0.003278 12.37356 8.75096 6.88007 -0.014362 0.001349 0.046678 2.67298 1.53621 6.88007 -0.032203 -0.043150 0.037647 12.36651 3.94257 6.88261 -0.018123 -0.005129 0.044314 10.98907 1.54509 6.88229 -0.004150 -0.014619 0.066145 9.60577 3.93843 6.91649 0.005959 0.004059 0.069945 9.60508 8.74124 6.87985 0.002665 0.000169 0.040822 8.22845 6.34127 6.89177 0.013802 -0.004111 -0.016051 6.84242 8.75054 6.88301 -0.003156 0.007881 0.066894 10.98703 6.34206 6.88227 -0.010537 0.013201 0.049777 8.56717 3.26901 9.49740 -0.012344 -0.268075 -0.301974 8.13963 5.36932 8.91853 -0.275300 0.827438 1.230316 5.51517 4.82735 9.50740 -0.606490 0.504191 -0.012628 4.93026 6.28014 9.47531 -0.065940 0.665848 0.636030 8.02961 5.75235 9.92145 0.146588 -1.054759 -1.842125 4.84897 5.43120 9.03089 0.650134 -0.759116 0.178971 8.50357 3.28677 10.48381 0.135331 0.088375 -0.620100 6.27766 4.29585 11.14616 1.290626 0.414471 -1.280910 7.74747 4.60989 11.02577 -1.107502 0.033657 2.351876 ----------------------------------------------------------------------------------- total drift: -0.000257 0.000058 -0.007987 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.9186024755 eV energy without entropy= -454.9177241670 energy(sigma->0) = -454.91830971 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.375 0.213 7.202 7.790 2 0.375 0.213 7.202 7.790 3 0.375 0.213 7.202 7.790 4 0.375 0.214 7.202 7.790 5 0.375 0.213 7.203 7.791 6 0.375 0.212 7.203 7.791 7 0.375 0.213 7.203 7.791 8 0.374 0.213 7.203 7.790 9 0.375 0.213 7.201 7.790 10 0.374 0.213 7.203 7.790 11 0.375 0.214 7.201 7.790 12 0.375 0.213 7.202 7.790 13 0.375 0.213 7.202 7.790 14 0.375 0.213 7.202 7.790 15 0.375 0.214 7.202 7.790 16 0.375 0.213 7.202 7.791 17 0.365 0.273 7.197 7.835 18 0.365 0.273 7.196 7.834 19 0.365 0.272 7.198 7.835 20 0.365 0.274 7.199 7.838 21 0.365 0.273 7.197 7.835 22 0.365 0.273 7.198 7.836 23 0.365 0.272 7.199 7.836 24 0.365 0.273 7.196 7.834 25 0.365 0.272 7.198 7.835 26 0.365 0.272 7.197 7.835 27 0.366 0.274 7.198 7.837 28 0.365 0.273 7.198 7.836 29 0.365 0.272 7.195 7.832 30 0.366 0.273 7.196 7.834 31 0.365 0.273 7.197 7.835 32 0.365 0.272 7.197 7.834 33 0.366 0.275 7.198 7.840 34 0.367 0.276 7.201 7.844 35 0.367 0.276 7.196 7.839 36 0.366 0.275 7.198 7.839 37 0.366 0.273 7.198 7.837 38 0.365 0.273 7.198 7.837 39 0.365 0.273 7.198 7.836 40 0.366 0.275 7.197 7.838 41 0.365 0.273 7.199 7.837 42 0.366 0.273 7.200 7.838 43 0.366 0.274 7.199 7.839 44 0.366 0.273 7.200 7.839 45 0.365 0.273 7.201 7.839 46 0.366 0.273 7.198 7.837 47 0.367 0.276 7.188 7.831 48 0.366 0.273 7.199 7.837 49 0.375 0.218 7.219 7.812 50 0.376 0.216 7.203 7.795 51 0.370 0.214 7.218 7.802 52 0.377 0.218 7.201 7.796 53 0.357 0.226 7.194 7.778 54 0.375 0.213 7.208 7.796 55 0.375 0.213 7.213 7.801 56 0.376 0.216 7.201 7.794 57 0.376 0.216 7.202 7.794 58 0.376 0.215 7.204 7.795 59 0.376 0.216 7.201 7.793 60 0.377 0.219 7.206 7.802 61 0.376 0.215 7.202 7.793 62 0.378 0.222 7.214 7.814 63 0.374 0.213 7.206 7.794 64 0.376 0.216 7.202 7.794 65 1.144 0.628 0.342 2.114 66 1.044 0.556 0.269 1.868 67 1.103 0.617 0.318 2.038 68 1.190 0.652 0.366 2.208 69 0.152 0.627 0.000 0.779 70 0.148 0.638 0.000 0.786 71 0.151 0.634 0.000 0.784 72 0.154 0.622 0.000 0.776 73 0.519 0.670 0.098 1.287 -------------------------------------------------- tot 29.29 21.27 462.25 512.81 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): 6216.210 User time (sec): 4944.841 System time (sec): 1271.369 Elapsed time (sec): 6221.748 Maximum memory used (kb): 217428. Average memory used (kb): N/A Minor page faults: 178993 Major page faults: 8 Voluntary context switches: 3777