vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/ build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.20 03:51:22 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.660 0.663 0.001- 3 2.77 7 2.77 2 2.77 10 2.77 11 2.77 5 2.77 17 2.80 19 2.80 18 2.80 2 0.410 0.913 0.001- 11 2.77 15 2.77 1 2.77 3 2.77 8 2.77 4 2.77 23 2.80 21 2.80 19 2.80 3 0.410 0.663 0.001- 1 2.77 7 2.77 2 2.77 12 2.77 14 2.77 4 2.77 19 2.79 25 2.80 26 2.80 4 0.160 0.913 0.001- 6 2.77 9 2.77 8 2.77 12 2.77 3 2.77 2 2.77 23 2.79 32 2.80 26 2.80 5 0.910 0.412 0.001- 7 2.77 8 2.77 6 2.77 1 2.77 16 2.77 10 2.77 20 2.79 18 2.80 24 2.80 6 0.910 0.162 0.001- 8 2.77 4 2.77 5 2.77 9 2.77 13 2.77 7 2.77 29 2.80 24 2.80 32 2.82 7 0.660 0.413 0.001- 5 2.77 1 2.77 14 2.77 3 2.77 13 2.77 6 2.77 18 2.80 29 2.80 25 2.80 8 0.160 0.163 0.001- 6 2.77 5 2.77 16 2.77 4 2.77 2 2.77 15 2.77 22 2.80 23 2.80 24 2.80 9 0.910 0.913 0.001- 4 2.77 6 2.77 13 2.77 12 2.77 10 2.77 11 2.77 30 2.79 32 2.80 28 2.80 10 0.910 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.77 17 2.80 20 2.80 28 2.80 11 0.660 0.913 0.001- 2 2.77 15 2.77 10 2.77 13 2.77 1 2.77 9 2.77 21 2.80 17 2.80 30 2.80 12 0.160 0.662 0.001- 4 2.77 14 2.77 3 2.77 9 2.77 16 2.77 10 2.77 28 2.80 27 2.80 26 2.80 13 0.660 0.162 0.001- 14 2.77 11 2.77 9 2.77 15 2.77 7 2.77 6 2.77 29 2.80 31 2.80 30 2.80 14 0.410 0.413 0.001- 7 2.77 13 2.77 12 2.77 3 2.77 16 2.77 15 2.77 27 2.80 25 2.80 31 2.80 15 0.410 0.162 0.001- 11 2.77 2 2.77 16 2.77 13 2.77 8 2.77 14 2.77 22 2.79 31 2.80 21 2.80 16 0.160 0.412 0.001- 8 2.77 15 2.77 12 2.77 5 2.77 14 2.77 10 2.77 20 2.79 22 2.80 27 2.80 17 0.744 0.746 0.080- 38 2.77 40 2.77 36 2.77 21 2.77 30 2.77 20 2.77 19 2.77 18 2.77 28 2.78 10 2.80 1 2.80 11 2.80 18 0.744 0.495 0.080- 36 2.75 41 2.77 29 2.77 25 2.77 17 2.77 19 2.77 20 2.77 44 2.77 24 2.78 7 2.80 5 2.80 1 2.80 19 0.493 0.746 0.080- 38 2.76 45 2.76 23 2.77 21 2.77 25 2.77 17 2.77 26 2.77 18 2.77 41 2.78 3 2.79 1 2.80 2 2.80 20 0.994 0.496 0.080- 34 2.76 36 2.77 35 2.77 28 2.77 27 2.77 17 2.77 22 2.77 24 2.77 18 2.77 16 2.79 5 2.79 10 2.80 21 0.494 0.996 0.080- 39 2.76 23 2.77 19 2.77 37 2.77 38 2.77 22 2.77 17 2.77 30 2.77 31 2.77 11 2.80 15 2.80 2 2.80 22 0.244 0.245 0.080- 35 2.76 33 2.77 23 2.77 31 2.77 24 2.77 21 2.77 39 2.77 27 2.77 20 2.77 15 2.79 16 2.80 8 2.80 23 0.244 0.996 0.080- 39 2.77 19 2.77 24 2.77 21 2.77 22 2.77 46 2.77 32 2.77 26 2.78 45 2.78 4 2.79 2 2.80 8 2.80 24 0.994 0.245 0.080- 35 2.75 46 2.77 23 2.77 22 2.77 29 2.77 20 2.77 44 2.77 18 2.78 32 2.78 6 2.80 5 2.80 8 2.80 25 0.493 0.496 0.080- 41 2.76 43 2.76 26 2.77 27 2.77 18 2.77 42 2.77 19 2.77 31 2.77 29 2.78 14 2.80 3 2.80 7 2.80 26 0.244 0.745 0.080- 45 2.76 32 2.76 28 2.77 25 2.77 27 2.77 43 2.77 19 2.77 23 2.78 47 2.78 12 2.80 3 2.80 4 2.80 27 0.244 0.496 0.080- 34 2.76 28 2.77 26 2.77 33 2.77 25 2.77 43 2.77 31 2.77 20 2.77 22 2.77 14 2.80 16 2.80 12 2.80 28 0.994 0.745 0.080- 34 2.76 32 2.76 40 2.76 26 2.77 27 2.77 20 2.77 30 2.78 17 2.78 47 2.78 12 2.80 9 2.80 10 2.80 29 0.744 0.245 0.080- 42 2.77 44 2.77 18 2.77 24 2.77 30 2.77 48 2.77 31 2.77 25 2.78 32 2.78 6 2.80 13 2.80 7 2.80 30 0.744 0.996 0.080- 40 2.76 37 2.76 48 2.77 17 2.77 21 2.77 29 2.77 31 2.77 32 2.77 28 2.78 9 2.79 11 2.80 13 2.80 31 0.494 0.246 0.080- 33 2.76 37 2.77 22 2.77 27 2.77 42 2.77 21 2.77 30 2.77 25 2.77 29 2.77 14 2.80 15 2.80 13 2.80 32 0.994 0.994 0.081- 46 2.75 48 2.76 26 2.76 28 2.76 23 2.77 30 2.77 24 2.78 29 2.78 47 2.79 9 2.80 4 2.80 6 2.82 33 0.328 0.328 0.158- 31 2.76 51 2.76 37 2.77 43 2.77 27 2.77 22 2.77 42 2.77 39 2.77 34 2.78 35 2.79 49 2.79 50 2.81 34 0.077 0.578 0.157- 27 2.76 20 2.76 28 2.76 47 2.76 36 2.77 35 2.77 33 2.78 40 2.78 43 2.78 51 2.79 55 2.79 53 2.80 35 0.077 0.328 0.158- 51 2.74 24 2.75 22 2.76 46 2.77 44 2.77 20 2.77 36 2.77 39 2.77 34 2.77 33 2.79 58 2.81 57 2.82 36 0.827 0.578 0.158- 18 2.75 20 2.77 55 2.77 41 2.77 44 2.77 17 2.77 35 2.77 38 2.77 34 2.77 40 2.78 64 2.81 58 2.81 37 0.578 0.079 0.158- 30 2.76 33 2.77 40 2.77 31 2.77 48 2.77 21 2.77 42 2.77 39 2.78 38 2.78 50 2.79 56 2.80 52 2.81 38 0.577 0.828 0.158- 19 2.76 17 2.77 45 2.77 21 2.77 36 2.77 40 2.77 39 2.77 41 2.78 37 2.78 61 2.80 56 2.80 64 2.81 39 0.327 0.078 0.158- 21 2.76 23 2.77 45 2.77 22 2.77 35 2.77 38 2.77 33 2.77 46 2.78 37 2.78 57 2.80 50 2.80 61 2.81 40 0.827 0.829 0.158- 30 2.76 28 2.76 37 2.77 48 2.77 17 2.77 38 2.77 47 2.77 55 2.78 34 2.78 36 2.78 56 2.80 54 2.80 41 0.577 0.578 0.158- 42 2.76 25 2.76 36 2.77 44 2.77 43 2.77 18 2.77 45 2.77 38 2.78 19 2.78 62 2.79 64 2.79 60 2.83 42 0.578 0.328 0.158- 44 2.76 41 2.76 29 2.77 48 2.77 37 2.77 31 2.77 25 2.77 33 2.77 43 2.77 49 2.78 52 2.81 60 2.82 43 0.328 0.578 0.158- 47 2.76 25 2.76 41 2.77 33 2.77 27 2.77 26 2.77 45 2.77 42 2.77 34 2.78 53 2.79 62 2.79 49 2.81 44 0.827 0.328 0.158- 42 2.76 41 2.77 35 2.77 48 2.77 36 2.77 29 2.77 46 2.77 24 2.77 18 2.77 58 2.79 59 2.80 60 2.82 45 0.327 0.828 0.158- 26 2.76 19 2.76 38 2.77 39 2.77 47 2.77 46 2.77 43 2.77 41 2.77 23 2.78 61 2.79 63 2.80 62 2.80 46 0.077 0.078 0.158- 32 2.75 48 2.77 35 2.77 24 2.77 23 2.77 45 2.77 44 2.77 39 2.78 47 2.78 57 2.79 59 2.80 63 2.80 47 0.078 0.826 0.159- 43 2.76 34 2.76 45 2.77 40 2.77 53 2.77 26 2.78 63 2.78 46 2.78 28 2.78 48 2.79 54 2.79 32 2.79 48 0.828 0.078 0.158- 32 2.76 46 2.77 40 2.77 42 2.77 44 2.77 30 2.77 37 2.77 29 2.77 47 2.79 59 2.79 54 2.80 52 2.81 49 0.414 0.408 0.237- 52 2.74 60 2.76 50 2.76 42 2.78 53 2.79 62 2.79 33 2.79 43 2.81 51 2.82 50 0.412 0.160 0.237- 56 2.75 51 2.76 49 2.76 61 2.77 52 2.77 57 2.78 37 2.79 39 2.80 33 2.81 51 0.161 0.407 0.235- 57 2.74 35 2.74 58 2.76 33 2.76 50 2.76 34 2.79 53 2.80 55 2.81 49 2.82 52 0.661 0.161 0.238- 49 2.74 54 2.76 59 2.77 60 2.77 56 2.77 50 2.77 37 2.81 48 2.81 42 2.81 53 0.162 0.659 0.237- 68 2.69 47 2.77 62 2.79 49 2.79 43 2.79 55 2.80 54 2.80 34 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 63 2.79 47 2.79 53 2.80 40 2.80 48 2.80 55 0.908 0.662 0.236- 64 2.75 56 2.76 36 2.77 58 2.77 40 2.78 54 2.78 34 2.79 53 2.80 51 2.81 56 0.660 0.911 0.237- 50 2.75 55 2.76 61 2.77 52 2.77 54 2.77 64 2.78 38 2.80 37 2.80 40 2.80 57 0.161 0.160 0.237- 51 2.74 63 2.75 61 2.77 59 2.77 50 2.78 58 2.78 46 2.79 39 2.80 35 2.82 58 0.910 0.411 0.237- 60 2.76 51 2.76 59 2.76 64 2.77 55 2.77 57 2.78 44 2.79 35 2.81 36 2.81 59 0.911 0.161 0.237- 60 2.76 58 2.76 54 2.77 52 2.77 57 2.77 63 2.77 48 2.79 44 2.80 46 2.80 60 0.661 0.410 0.238- 49 2.76 58 2.76 59 2.76 52 2.77 64 2.77 62 2.77 42 2.82 44 2.82 41 2.83 61 0.411 0.910 0.237- 63 2.76 62 2.77 64 2.77 56 2.77 57 2.77 50 2.77 45 2.79 38 2.80 39 2.81 62 0.412 0.661 0.237- 66 2.30 64 2.76 61 2.77 60 2.77 63 2.78 53 2.79 41 2.79 49 2.79 43 2.79 45 2.80 63 0.161 0.911 0.237- 57 2.75 61 2.76 59 2.77 62 2.78 47 2.78 54 2.79 45 2.80 53 2.80 46 2.80 64 0.661 0.661 0.237- 55 2.75 62 2.76 61 2.77 58 2.77 60 2.77 56 2.78 41 2.79 38 2.81 36 2.81 65 0.604 0.338 0.326- 71 1.00 66 2.24 66 0.452 0.561 0.309- 69 0.98 65 2.24 62 2.30 67 0.244 0.504 0.328- 70 1.00 68 1.58 68 0.115 0.657 0.328- 70 0.98 67 1.58 53 2.69 69 0.426 0.598 0.340- 66 0.98 70 0.156 0.568 0.311- 68 0.98 67 1.00 71 0.593 0.344 0.360- 65 1.00 72 0.348 0.446 0.381- 73 0.459 0.482 0.382- IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6659 direct lattice vectors reciprocal lattice vectors 11.086898730 0.000000000 0.000000000 0.090196549 -0.052074996 0.000000000 5.543448940 9.601536190 0.000000000 0.000000000 0.104150001 0.000000000 0.000000000 0.000000000 29.052412550 0.000000000 0.000000000 0.034420549 length of vectors 11.086898730 11.086898726 29.052412550 0.104150001 0.104150001 0.034420549 position of ions in fractional coordinates (direct lattice) 0.660172150 0.662531700 0.001125870 0.410320920 0.912628810 0.000984260 0.410393640 0.662586580 0.001284890 0.160249000 0.912562180 0.001318850 0.910244540 0.412441390 0.001205600 0.910449600 0.162439970 0.001201290 0.660329430 0.412590780 0.001166210 0.160177620 0.162581460 0.000930390 0.910357830 0.912573520 0.001449580 0.910104140 0.662630160 0.001166610 0.660122760 0.912601200 0.001190080 0.160396580 0.662488680 0.001224860 0.660300300 0.162496490 0.001168850 0.410423000 0.412512200 0.001374260 0.410337170 0.162428590 0.001220170 0.160360610 0.412410970 0.001204980 0.743666790 0.745569900 0.080109930 0.743561090 0.495486920 0.080249710 0.493484800 0.745822080 0.080193520 0.993759360 0.495587180 0.079970210 0.493726130 0.995522940 0.080221840 0.243841140 0.245474270 0.080076950 0.243877010 0.995618480 0.079985270 0.994008540 0.245314440 0.080210260 0.493475720 0.495810800 0.080395470 0.243630060 0.745376930 0.080465020 0.243785350 0.495569720 0.080263690 0.994166290 0.745292750 0.080371450 0.743998680 0.245410570 0.080155960 0.743721300 0.995519030 0.080265300 0.493644470 0.245618890 0.080300390 0.994414620 0.994418560 0.080682900 0.328111770 0.328065700 0.157850420 0.077045160 0.577929690 0.157467460 0.076707050 0.327811320 0.157505840 0.826930450 0.577817590 0.157595550 0.577576970 0.078663630 0.157967530 0.577387230 0.828096810 0.157880160 0.327285300 0.078269530 0.157816650 0.826985450 0.828954310 0.157810530 0.577342250 0.577821410 0.158144370 0.578258060 0.328177420 0.158045220 0.327620120 0.578043210 0.158172220 0.826909030 0.328188580 0.158127710 0.327406440 0.828346650 0.157928300 0.077071790 0.078045160 0.157855460 0.078409060 0.826421280 0.159105850 0.827528910 0.078263870 0.158013630 0.413773340 0.408178900 0.236892770 0.411727080 0.159894050 0.237001360 0.160634470 0.406611960 0.235004510 0.661207420 0.160639300 0.237520220 0.161645430 0.658649130 0.236848780 0.909752010 0.911781930 0.237228990 0.908039960 0.661621130 0.235694200 0.660208650 0.911447410 0.236949040 0.161017960 0.159625920 0.236924980 0.909941280 0.410553800 0.237032610 0.910663640 0.160812910 0.237082430 0.661376040 0.410209720 0.238172390 0.411137290 0.910365030 0.236919920 0.411874210 0.660599240 0.236927770 0.161435110 0.911347250 0.237127390 0.660549930 0.660564990 0.237027900 0.603952370 0.337766610 0.325831300 0.452199670 0.560670860 0.308963450 0.243585420 0.504060560 0.328121170 0.115342240 0.656833210 0.327539890 0.426106520 0.598090820 0.340366160 0.156032810 0.567667950 0.311109420 0.593196710 0.343567530 0.360191900 0.347585960 0.445953510 0.380579670 0.459103000 0.481971360 0.382301620 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) 0.66017215 0.66253170 0.00112587 0.41032092 0.91262881 0.00098426 0.41039364 0.66258658 0.00128489 0.16024900 0.91256218 0.00131885 0.91024454 0.41244139 0.00120560 0.91044960 0.16243997 0.00120129 0.66032943 0.41259078 0.00116621 0.16017762 0.16258146 0.00093039 0.91035783 0.91257352 0.00144958 0.91010414 0.66263016 0.00116661 0.66012276 0.91260120 0.00119008 0.16039658 0.66248868 0.00122486 0.66030030 0.16249649 0.00116885 0.41042300 0.41251220 0.00137426 0.41033717 0.16242859 0.00122017 0.16036061 0.41241097 0.00120498 0.74366679 0.74556990 0.08010993 0.74356109 0.49548692 0.08024971 0.49348480 0.74582208 0.08019352 0.99375936 0.49558718 0.07997021 0.49372613 0.99552294 0.08022184 0.24384114 0.24547427 0.08007695 0.24387701 0.99561848 0.07998527 0.99400854 0.24531444 0.08021026 0.49347572 0.49581080 0.08039547 0.24363006 0.74537693 0.08046502 0.24378535 0.49556972 0.08026369 0.99416629 0.74529275 0.08037145 0.74399868 0.24541057 0.08015596 0.74372130 0.99551903 0.08026530 0.49364447 0.24561889 0.08030039 0.99441462 0.99441856 0.08068290 0.32811177 0.32806570 0.15785042 0.07704516 0.57792969 0.15746746 0.07670705 0.32781132 0.15750584 0.82693045 0.57781759 0.15759555 0.57757697 0.07866363 0.15796753 0.57738723 0.82809681 0.15788016 0.32728530 0.07826953 0.15781665 0.82698545 0.82895431 0.15781053 0.57734225 0.57782141 0.15814437 0.57825806 0.32817742 0.15804522 0.32762012 0.57804321 0.15817222 0.82690903 0.32818858 0.15812771 0.32740644 0.82834665 0.15792830 0.07707179 0.07804516 0.15785546 0.07840906 0.82642128 0.15910585 0.82752891 0.07826387 0.15801363 0.41377334 0.40817890 0.23689277 0.41172708 0.15989405 0.23700136 0.16063447 0.40661196 0.23500451 0.66120742 0.16063930 0.23752022 0.16164543 0.65864913 0.23684878 0.90975201 0.91178193 0.23722899 0.90803996 0.66162113 0.23569420 0.66020865 0.91144741 0.23694904 0.16101796 0.15962592 0.23692498 0.90994128 0.41055380 0.23703261 0.91066364 0.16081291 0.23708243 0.66137604 0.41020972 0.23817239 0.41113729 0.91036503 0.23691992 0.41187421 0.66059924 0.23692777 0.16143511 0.91134725 0.23712739 0.66054993 0.66056499 0.23702790 0.60395237 0.33776661 0.32583130 0.45219967 0.56067086 0.30896345 0.24358542 0.50406056 0.32812117 0.11534224 0.65683321 0.32753989 0.42610652 0.59809082 0.34036616 0.15603281 0.56766795 0.31110942 0.59319671 0.34356753 0.36019190 0.34758596 0.44595351 0.38057967 0.45910300 0.48197136 0.38230162 position of ions in cartesian coordinates (Angst): 10.99197242 6.36132209 0.03270924 9.60829770 8.76263855 0.02859513 8.22300760 6.36184903 0.03732915 6.83540628 8.76199880 0.03831577 12.37813682 3.96007093 0.03502559 10.99454019 1.55967325 0.03490037 9.60818144 3.96150531 0.03388121 2.67713507 1.56103177 0.02703007 15.15184978 8.76210768 0.04211380 13.76348889 6.36226746 0.03389284 12.37767234 8.76237345 0.03457470 5.45077281 6.36090904 0.03558514 8.22147355 1.56021593 0.03395791 6.83705856 3.96075082 0.03992557 5.44978124 1.55956399 0.03544888 4.06408100 3.95977885 0.03500758 12.37798706 7.15861638 2.32738674 10.99049295 4.75743559 2.33144768 9.60564262 7.16103769 2.32981523 13.76497161 4.75839824 2.32332753 10.99252219 9.55854954 2.33063799 4.06421611 2.35693009 2.32642859 8.22299992 9.55946687 2.32376506 12.38036009 2.35539547 2.33030156 8.21961719 4.76054534 2.33568236 6.83306076 7.15676357 2.33770296 5.44998893 4.75823060 2.33185383 15.15371328 7.15595531 2.33498452 9.60905898 2.35631847 2.32872402 13.76417165 9.55851199 2.33190061 6.83456202 2.35831866 2.33292006 16.53748270 9.54794579 2.34403290 5.45635742 3.14993469 4.58593552 4.05791561 5.54901283 4.57480961 2.66764861 3.14749225 4.57592464 12.37119646 5.54793650 4.57853093 6.83960519 0.75529169 4.58933785 10.99194613 7.95100149 4.58679954 4.06246212 0.75150772 4.58495442 13.76396983 7.95923481 4.58477662 9.60405854 5.54797318 4.59447548 8.23032332 3.15100737 4.59159493 6.83664411 5.55010280 4.59528459 10.98715331 3.15111453 4.59399147 8.22181940 7.95340034 4.58819812 1.28712649 0.74935343 4.58608195 5.45053748 7.93491383 4.62240879 9.60858099 0.75145338 4.59067717 6.85018201 3.91914448 6.88230648 5.45114094 1.53522851 6.88546129 4.03497074 3.90409945 6.82744798 8.22123546 1.54238405 6.90053542 5.44333433 6.32404346 6.88102847 15.14074498 8.75450720 6.89207449 13.73501003 6.35257922 6.84748513 12.37222862 8.75129529 6.88394126 2.67006795 1.53265405 6.88324226 12.36431085 3.94194717 6.88636917 10.98789371 1.54405098 6.88781656 9.60658582 3.93864347 6.91948253 9.60479956 8.74090278 6.88309526 8.22840581 6.34276751 6.88332332 6.84182166 8.75033360 6.88912276 10.98525847 6.34243866 6.88623234 8.56835072 3.24307833 9.46618535 8.12154223 5.38330155 8.97613361 5.49484086 4.83975571 9.53271160 4.91990910 6.30660784 9.51582401 8.03968576 5.74259065 9.88845810 4.87675826 5.45048437 9.03847922 8.48126091 3.29877607 10.46444368 6.32577085 4.28183877 11.05675758 7.76181209 4.62766546 11.10678438 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231 k-point 2 : 0.3333 0.0000 0.0000 plane waves: 56149 k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149 k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149 k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196 maximum and minimum number of plane-waves per node : 3542 3485 maximum number of plane-waves: 56231 maximum index in each direction: IXMAX= 18 IYMAX= 18 IZMAX= 47 IXMIN= -18 IYMIN= -18 IZMIN= -47 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 80 to avoid them WARNING: aliasing errors must be expected set NGY to 80 to avoid them NGZ is ok and might be reduce to 192 parallel 3D FFT for wavefunctions: minimum data exchange during FFTs selected (reduces bandwidth) parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 37 NGY = 37 NGZ = 95 (NGX =144 NGY =144 NGZ =384) gives a total of 130055 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 674.0000000 magnetization 73.0000000 keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for augmentation-charges 4604 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.122 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9008 total energy-change (2. order) : 0.4226468E+04 (-0.2539183E+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] -14313.960919 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.011993 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66433091 Ewald energy TEWEN = 355056.16691907 -Hartree energ DENC = -405544.28494992 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.03466734 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00202739 eigenvalues EBANDS = 2473.08237918 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4226.46793098 eV energy without entropy = 4226.46590359 energy(sigma->0) = 4226.46725518 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11048 total energy-change (2. order) :-0.4332218E+04 (-0.3930912E+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] -14313.960919 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.011993 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66433091 Ewald energy TEWEN = 355056.16691907 -Hartree energ DENC = -405544.28494992 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.03466734 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00156041 eigenvalues EBANDS = -1859.13516872 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -105.75008390 eV energy without entropy = -105.75164430 energy(sigma->0) = -105.75060403 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10256 total energy-change (2. order) :-0.3209132E+03 (-0.3005367E+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] -14313.960919 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.011993 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66433091 Ewald energy TEWEN = 355056.16691907 -Hartree energ DENC = -405544.28494992 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.03466734 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00565338 eigenvalues EBANDS = -2180.05245695 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.66327916 eV energy without entropy = -426.66893254 energy(sigma->0) = -426.66516362 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10960 total energy-change (2. order) :-0.8446677E+01 (-0.8345760E+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] -14313.960919 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.011993 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66433091 Ewald energy TEWEN = 355056.16691907 -Hartree energ DENC = -405544.28494992 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.03466734 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01075869 eigenvalues EBANDS = -2188.50423970 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.10995659 eV energy without entropy = -435.12071528 energy(sigma->0) = -435.11354282 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11136 total energy-change (2. order) :-0.2851421E+00 (-0.2842624E+00) number of electron 674.0000010 magnetization 69.7866465 augmentation part 188.7281140 magnetization 54.6273290 DIPCOR: dipole corrections for dipol direction 3 min pos 232, dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem Tr[quadrupol] -14313.960919 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.011993 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99004E+01 rms(broyden)= 0.99000E+01 rms(prec ) = 0.99681E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66433091 Ewald energy TEWEN = 355056.16691907 -Hartree energ DENC = -405544.28494992 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.03466734 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01064401 eigenvalues EBANDS = -2188.78926709 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.39509867 eV energy without entropy = -435.40574268 energy(sigma->0) = -435.39864667 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9715 total energy-change (2. order) : 0.5751861E+02 (-0.1149761E+02) number of electron 674.0000011 magnetization 66.4643475 augmentation part 198.5288975 magnetization 48.0338209 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 0.091190 electrons x Angstroem Tr[quadrupol] -14304.894009 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000243 eV added-field ion interaction -0.059695 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67343E+01 rms(broyden)= 0.67342E+01 rms(prec ) = 0.69250E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0624 1.0624 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.59239972 Ewald energy TEWEN = 355056.16691907 -Hartree energ DENC = -404817.44215478 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 378.37685863 PAW double counting = 52036.75792949 -50327.92971844 entropy T*S EENTRO = -0.00005782 eigenvalues EBANDS = -2776.34929693 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.87648776 eV energy without entropy = -377.87642993 energy(sigma->0) = -377.87646848 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9952 total energy-change (2. order) :-0.1217261E+03 (-0.1614060E+02) number of electron 674.0000010 magnetization 63.4241771 augmentation part 194.4997673 magnetization 52.4498837 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -1.132520 electrons x Angstroem Tr[quadrupol] -14327.654630 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.037523 eV added-field ion interaction -22.911816 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89986E+01 rms(broyden)= 0.89984E+01 rms(prec ) = 0.10112E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8746 1.3991 0.3500 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.70299832 Ewald energy TEWEN = 355056.16691907 -Hartree energ DENC = -405622.41489463 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.28907380 PAW double counting = 57117.55622659 -55454.77230464 entropy T*S EENTRO = -0.01137495 eigenvalues EBANDS = -2010.06989557 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -499.60261870 eV energy without entropy = -499.59124376 energy(sigma->0) = -499.59882705 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9951 total energy-change (2. order) : 0.9602979E+02 (-0.6302931E+01) number of electron 674.0000011 magnetization 61.9913121 augmentation part 200.8462414 magnetization 47.0648067 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 1.020523 electrons x Angstroem Tr[quadrupol] -14317.509273 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.030469 eV added-field ion interaction 20.646034 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48091E+01 rms(broyden)= 0.48088E+01 rms(prec ) = 0.60363E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8690 1.7602 0.5571 0.2897 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.26790309 Ewald energy TEWEN = 355056.16691907 -Hartree energ DENC = -405055.65803482 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.95318710 PAW double counting = 60207.21585396 -58578.54071059 entropy T*S EENTRO = -0.00076409 eigenvalues EBANDS = -2494.92781405 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.57282701 eV energy without entropy = -403.57206292 energy(sigma->0) = -403.57257232 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10228 total energy-change (2. order) :-0.1016110E+03 (-0.4586918E+01) number of electron 674.0000010 magnetization 59.5613059 augmentation part 197.6743498 magnetization 46.4362163 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -3.075861 electrons x Angstroem Tr[quadrupol] -14309.264006 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.276785 eV added-field ion interaction -43.872727 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86375E+01 rms(broyden)= 0.86372E+01 rms(prec ) = 0.12089E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8411 2.1932 0.7479 0.3031 0.1202 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1309.50282578 Ewald energy TEWEN = 355056.16691907 -Hartree energ DENC = -404919.49917459 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.12744881 PAW double counting = 60971.57868242 -59348.60220278 entropy T*S EENTRO = -0.00717535 eigenvalues EBANDS = -2661.40177187 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -505.18381521 eV energy without entropy = -505.17663986 energy(sigma->0) = -505.18142343 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10555 total energy-change (2. order) : 0.1135402E+03 (-0.4435279E+01) number of electron 674.0000011 magnetization 57.9276474 augmentation part 201.5076000 magnetization 40.5582968 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 1.011539 electrons x Angstroem Tr[quadrupol] -14317.414028 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.029935 eV added-field ion interaction 20.464283 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40576E+01 rms(broyden)= 0.40572E+01 rms(prec ) = 0.44808E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7586 2.2982 0.7498 0.3868 0.2540 0.1042 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.08668635 Ewald energy TEWEN = 355056.16691907 -Hartree energ DENC = -405060.46767401 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.66888668 PAW double counting = 62152.22898843 -60540.37525321 entropy T*S EENTRO = 0.00264330 eigenvalues EBANDS = -2463.90546319 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.64363327 eV energy without entropy = -391.64627657 energy(sigma->0) = -391.64451437 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9768 total energy-change (2. order) : 0.1771621E+02 (-0.7901013E+00) number of electron 674.0000010 magnetization 56.9387335 augmentation part 201.5527044 magnetization 39.9942294 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.343689 electrons x Angstroem Tr[quadrupol] -14316.502407 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003456 eV added-field ion interaction 4.902229 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18865E+01 rms(broyden)= 0.18865E+01 rms(prec ) = 0.20259E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7316 1.9636 0.8369 0.8369 0.3450 0.3016 0.1059 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.55111076 Ewald energy TEWEN = 355056.16691907 -Hartree energ DENC = -405072.16365413 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.11605394 PAW double counting = 62520.78691736 -60910.71517030 entropy T*S EENTRO = -0.00324597 eigenvalues EBANDS = -2416.61698753 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.92742348 eV energy without entropy = -373.92417751 energy(sigma->0) = -373.92634149 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10161 total energy-change (2. order) :-0.4022197E+01 (-0.5347925E+00) number of electron 674.0000010 magnetization 56.0781943 augmentation part 200.9781407 magnetization 39.5352718 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 0.000894 electrons x Angstroem Tr[quadrupol] -14315.658342 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.000585 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12548E+01 rms(broyden)= 0.12547E+01 rms(prec ) = 0.13168E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6997 1.9128 0.8817 0.8817 0.5111 0.3024 0.3024 0.1060 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65175223 Ewald energy TEWEN = 355056.16691907 -Hartree energ DENC = -405073.11323936 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.13002770 PAW double counting = 61771.32267474 -60151.29451686 entropy T*S EENTRO = -0.00400791 eigenvalues EBANDS = -2421.75986343 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.94962051 eV energy without entropy = -377.94561260 energy(sigma->0) = -377.94828454 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10232 total energy-change (2. order) :-0.2534306E+01 (-0.1383577E+00) number of electron 674.0000010 magnetization 54.2380373 augmentation part 200.8579239 magnetization 37.9668735 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.048189 electrons x Angstroem Tr[quadrupol] -14315.838233 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000068 eV added-field ion interaction -0.399792 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11478E+01 rms(broyden)= 0.11478E+01 rms(prec ) = 0.12162E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6927 1.9477 0.9435 0.9435 0.7006 0.1059 0.3220 0.3220 0.2566 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.25247738 Ewald energy TEWEN = 355056.16691907 -Hartree energ DENC = -405087.32832538 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.00334707 PAW double counting = 61744.56920920 -60123.60684710 entropy T*S EENTRO = -0.00388589 eigenvalues EBANDS = -2408.48745377 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.48392613 eV energy without entropy = -380.48004024 energy(sigma->0) = -380.48263084 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10113 total energy-change (2. order) :-0.2438621E+01 (-0.7085235E-01) number of electron 674.0000011 magnetization 51.4539013 augmentation part 200.6836628 magnetization 35.3682822 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -0.072292 electrons x Angstroem Tr[quadrupol] -14316.877462 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000153 eV added-field ion interaction -0.384062 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98231E+00 rms(broyden)= 0.98229E+00 rms(prec ) = 0.10210E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7512 2.0877 1.1440 1.1440 0.8686 0.5592 0.1059 0.3126 0.3126 0.2259 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.26812270 Ewald energy TEWEN = 355056.16691907 -Hartree energ DENC = -405123.76449497 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.15128241 PAW double counting = 61810.44673307 -60189.18765124 entropy T*S EENTRO = -0.00594423 eigenvalues EBANDS = -2372.94814710 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.92254697 eV energy without entropy = -382.91660275 energy(sigma->0) = -382.92056556 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10582 total energy-change (2. order) :-0.3909731E+01 (-0.8205619E-01) number of electron 674.0000011 magnetization 48.9358385 augmentation part 200.4813186 magnetization 33.2417599 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 -0.018197 electrons x Angstroem Tr[quadrupol] -14318.337724 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000010 eV added-field ion interaction -0.042382 eV (added to PSCEN) Broyden mixing: rms(total) = 0.93753E+00 rms(broyden)= 0.93751E+00 rms(prec ) = 0.99804E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7390 2.1598 1.2072 1.2072 0.9545 0.5975 0.1059 0.3516 0.2965 0.2965 0.2131 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.60994634 Ewald energy TEWEN = 355056.16691907 -Hartree energ DENC = -405174.60547810 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.55908891 PAW double counting = 61861.20319384 -60239.64672726 entropy T*S EENTRO = -0.00780727 eigenvalues EBANDS = -2324.06204694 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.83227810 eV energy without entropy = -386.82447083 energy(sigma->0) = -386.82967568 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10699 total energy-change (2. order) :-0.3194531E+01 (-0.6564521E-01) number of electron 674.0000011 magnetization 45.6113903 augmentation part 200.3374504 magnetization 30.2849054 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 0.010312 electrons x Angstroem Tr[quadrupol] -14319.390395 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction -0.006751 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73295E+00 rms(broyden)= 0.73293E+00 rms(prec ) = 0.80716E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7408 2.0507 1.1697 1.1697 0.8603 0.8603 0.8067 0.1059 0.3159 0.3159 0.2789 0.2142 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64558399 Ewald energy TEWEN = 355056.16691907 -Hartree energ DENC = -405210.39472883 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.49198920 PAW double counting = 61845.62597586 -60223.78454429 entropy T*S EENTRO = -0.00850013 eigenvalues EBANDS = -2289.72013715 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.02680897 eV energy without entropy = -390.01830883 energy(sigma->0) = -390.02397559 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11648 total energy-change (2. order) :-0.4495581E+01 (-0.1370674E+00) number of electron 674.0000010 magnetization 41.1360574 augmentation part 200.1906401 magnetization 26.7381889 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 -0.086466 electrons x Angstroem Tr[quadrupol] -14320.179878 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000219 eV added-field ion interaction 0.056602 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70062E+00 rms(broyden)= 0.70060E+00 rms(prec ) = 0.73925E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8216 2.3572 2.3572 0.9513 0.9513 0.9570 0.7021 0.1059 0.3849 0.3113 0.3113 0.2558 0.2136 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.70872145 Ewald energy TEWEN = 355056.16691907 -Hartree energ DENC = -405235.35748014 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.84673393 PAW double counting = 61720.08731670 -60097.38727324 entropy T*S EENTRO = -0.01063346 eigenvalues EBANDS = -2267.52732797 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.52239036 eV energy without entropy = -394.51175690 energy(sigma->0) = -394.51884588 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12155 total energy-change (2. order) :-0.5111786E+01 (-0.2008339E+00) number of electron 674.0000010 magnetization 38.5769734 augmentation part 200.1160972 magnetization 25.7517685 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.211813 electrons x Angstroem Tr[quadrupol] -14320.479277 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001313 eV added-field ion interaction -6.813038 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76632E+00 rms(broyden)= 0.76631E+00 rms(prec ) = 0.89307E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8127 2.5304 2.5304 0.9701 0.9701 0.8125 0.8125 0.1059 0.4045 0.3624 0.2997 0.2997 0.2546 0.2128 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.83798697 Ewald energy TEWEN = 355056.16691907 -Hartree energ DENC = -405252.29501646 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.94081360 PAW double counting = 61528.10998820 -59903.86145427 entropy T*S EENTRO = -0.01159482 eigenvalues EBANDS = -2247.47245177 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.63417616 eV energy without entropy = -399.62258134 energy(sigma->0) = -399.63031122 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11271 total energy-change (2. order) :-0.2404156E+01 (-0.7480385E-01) number of electron 674.0000010 magnetization 35.8178216 augmentation part 200.1081284 magnetization 24.0665015 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.218409 electrons x Angstroem Tr[quadrupol] -14320.580843 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001396 eV added-field ion interaction -9.631811 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68363E+00 rms(broyden)= 0.68362E+00 rms(prec ) = 0.76988E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7999 2.6258 2.6258 1.0213 1.0213 0.7859 0.7859 0.4520 0.4520 0.1059 0.3036 0.3036 0.2810 0.2240 0.2111 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.01913070 Ewald energy TEWEN = 355056.16691907 -Hartree energ DENC = -405252.63553879 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.38098980 PAW double counting = 61450.19833413 -59825.25076610 entropy T*S EENTRO = -0.02110380 eigenvalues EBANDS = -2245.84693075 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.03833242 eV energy without entropy = -402.01722863 energy(sigma->0) = -402.03129783 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11537 total energy-change (2. order) :-0.2476678E+01 (-0.7283540E-01) number of electron 674.0000010 magnetization 31.2165323 augmentation part 200.0822094 magnetization 20.6845022 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.194181 electrons x Angstroem Tr[quadrupol] -14320.759472 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001103 eV added-field ion interaction -8.563354 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58355E+00 rms(broyden)= 0.58355E+00 rms(prec ) = 0.62189E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8324 3.1086 2.5353 1.1842 1.1842 0.6692 0.6692 0.6962 0.6962 0.1059 0.3430 0.3132 0.3132 0.2564 0.2133 0.1984 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.08788103 Ewald energy TEWEN = 355056.16691907 -Hartree energ DENC = -405248.80585076 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.54621259 PAW double counting = 61410.12740926 -59784.97763461 entropy T*S EENTRO = -0.01685936 eigenvalues EBANDS = -2251.59372082 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.51501029 eV energy without entropy = -404.49815093 energy(sigma->0) = -404.50939051 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12370 total energy-change (2. order) :-0.3391668E+01 (-0.1303906E+00) number of electron 674.0000010 magnetization 24.1038502 augmentation part 200.0593004 magnetization 15.0019618 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.189605 electrons x Angstroem Tr[quadrupol] -14320.871145 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001052 eV added-field ion interaction -8.927291 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47726E+00 rms(broyden)= 0.47725E+00 rms(prec ) = 0.51792E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0459 6.3555 2.1246 1.4434 1.4434 0.8532 0.8532 0.8213 0.5605 0.5605 0.1059 0.3194 0.3194 0.3090 0.2578 0.2124 0.1950 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.72399449 Ewald energy TEWEN = 355056.16691907 -Hartree energ DENC = -405238.94692145 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.74536537 PAW double counting = 61407.89013804 -59783.43615754 entropy T*S EENTRO = -0.00883151 eigenvalues EBANDS = -2260.99181780 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.90667804 eV energy without entropy = -407.89784653 energy(sigma->0) = -407.90373420 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13421 total energy-change (2. order) :-0.3653996E+01 (-0.2271963E+00) number of electron 674.0000010 magnetization 21.3072494 augmentation part 200.0572030 magnetization 15.3930481 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.163941 electrons x Angstroem Tr[quadrupol] -14321.034685 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000786 eV added-field ion interaction -6.740665 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56815E+00 rms(broyden)= 0.56814E+00 rms(prec ) = 0.60430E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0683 7.3113 2.1137 1.5317 1.5317 0.8898 0.8898 0.7890 0.5819 0.5819 0.1059 0.3292 0.3292 0.2922 0.2638 0.2148 0.2148 0.1897 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.91088692 Ewald energy TEWEN = 355056.16691907 -Hartree energ DENC = -405217.41616259 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.64464134 PAW double counting = 61427.43686840 -59804.31599058 entropy T*S EENTRO = -0.02884052 eigenvalues EBANDS = -2283.90962941 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.56067406 eV energy without entropy = -411.53183353 energy(sigma->0) = -411.55106055 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11060 total energy-change (2. order) :-0.1620157E+01 (-0.2942075E-01) number of electron 674.0000010 magnetization 21.5890231 augmentation part 200.0545692 magnetization 17.0880354 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.142765 electrons x Angstroem Tr[quadrupol] -14320.853166 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000596 eV added-field ion interaction -5.444014 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56233E+00 rms(broyden)= 0.56232E+00 rms(prec ) = 0.59063E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0105 7.1960 2.0978 1.5112 1.5112 0.8802 0.8802 0.8002 0.5823 0.5823 0.1059 0.3307 0.3307 0.2864 0.2753 0.2435 0.2127 0.1927 0.1699 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.20772772 Ewald energy TEWEN = 355056.16691907 -Hartree energ DENC = -405200.94958148 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.03697872 PAW double counting = 61417.72993090 -59794.98357336 entropy T*S EENTRO = -0.02412076 eigenvalues EBANDS = -2301.31574511 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.18083099 eV energy without entropy = -413.15671023 energy(sigma->0) = -413.17279073 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10575 total energy-change (2. order) :-0.2285237E+00 (-0.2242591E-02) number of electron 674.0000010 magnetization 22.7544988 augmentation part 200.0573847 magnetization 18.1003410 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.144267 electrons x Angstroem Tr[quadrupol] -14320.878147 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000609 eV added-field ion interaction -5.501272 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56130E+00 rms(broyden)= 0.56130E+00 rms(prec ) = 0.58968E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9821 7.1097 2.0986 1.4975 1.4975 0.8774 0.8774 0.5653 0.8048 0.5810 0.5810 0.1059 0.3351 0.3351 0.2828 0.2828 0.2461 0.2129 0.1896 0.1797 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.15045647 Ewald energy TEWEN = 355056.16691907 -Hartree energ DENC = -405203.02154540 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.81537945 PAW double counting = 61420.23438613 -59797.47028796 entropy T*S EENTRO = -0.02537360 eigenvalues EBANDS = -2299.20992217 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.40935470 eV energy without entropy = -413.38398110 energy(sigma->0) = -413.40089684 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10458 total energy-change (2. order) : 0.2736694E+00 (-0.3234963E-02) number of electron 674.0000010 magnetization 23.2542203 augmentation part 200.0548182 magnetization 17.9376627 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.144051 electrons x Angstroem Tr[quadrupol] -14321.021029 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000607 eV added-field ion interaction -5.493062 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53109E+00 rms(broyden)= 0.53109E+00 rms(prec ) = 0.55161E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9593 7.0063 2.1067 1.4979 1.4979 0.9553 0.8801 0.8801 0.7960 0.5779 0.5779 0.1059 0.3338 0.3338 0.2832 0.2680 0.2396 0.2396 0.2110 0.2072 0.1885 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.15866860 Ewald energy TEWEN = 355056.16691907 -Hartree energ DENC = -405210.55201735 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.10732816 PAW double counting = 61426.31759298 -59803.43694393 entropy T*S EENTRO = -0.02943503 eigenvalues EBANDS = -2291.81843109 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.13568529 eV energy without entropy = -413.10625026 energy(sigma->0) = -413.12587361 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10134 total energy-change (2. order) :-0.8279226E-02 (-0.6528025E-03) number of electron 674.0000010 magnetization 26.1220488 augmentation part 200.0491042 magnetization 20.5303013 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.143797 electrons x Angstroem Tr[quadrupol] -14321.051875 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000605 eV added-field ion interaction -5.483363 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52052E+00 rms(broyden)= 0.52052E+00 rms(prec ) = 0.54073E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0203 6.8288 2.6014 2.0673 1.5297 1.5297 0.8937 0.8937 0.7455 0.5756 0.5756 0.5003 0.5003 0.1059 0.3287 0.3287 0.2914 0.2914 0.2538 0.2126 0.1933 0.1789 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.16836956 Ewald energy TEWEN = 355056.16691907 -Hartree energ DENC = -405212.35712217 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.11105266 PAW double counting = 61427.81984370 -59804.90993861 entropy T*S EENTRO = -0.02996763 eigenvalues EBANDS = -2290.06375440 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.14396452 eV energy without entropy = -413.11399688 energy(sigma->0) = -413.13397530 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13161 total energy-change (2. order) : 0.2375247E+00 (-0.6511874E-02) number of electron 674.0000010 magnetization 29.9672480 augmentation part 200.0678200 magnetization 22.6785799 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.145141 electrons x Angstroem Tr[quadrupol] -14321.096438 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000616 eV added-field ion interaction -5.534595 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47262E+00 rms(broyden)= 0.47261E+00 rms(prec ) = 0.49294E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1183 7.1044 4.6494 1.7605 1.6774 1.6774 0.9242 0.9242 0.7084 0.7084 0.7448 0.6118 0.6118 0.1059 0.3444 0.3444 0.3034 0.3034 0.2599 0.2558 0.2126 0.1936 0.1760 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.11712622 Ewald energy TEWEN = 355056.16691907 -Hartree energ DENC = -405216.97203704 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.47546278 PAW double counting = 61450.06566715 -59827.29402613 entropy T*S EENTRO = -0.02168522 eigenvalues EBANDS = -2285.39449999 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.90643983 eV energy without entropy = -412.88475461 energy(sigma->0) = -412.89921142 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15072 total energy-change (2. order) :-0.4020964E-01 (-0.1837127E-01) number of electron 674.0000010 magnetization 33.2222193 augmentation part 200.1469112 magnetization 24.1450967 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.151447 electrons x Angstroem Tr[quadrupol] -14320.781507 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000671 eV added-field ion interaction -5.775063 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53340E+00 rms(broyden)= 0.53339E+00 rms(prec ) = 0.55511E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1572 6.8390 6.3627 1.8711 1.8711 1.4850 0.9664 0.9664 0.7526 0.7526 0.7536 0.6165 0.6165 0.1059 0.3561 0.3561 0.3045 0.3045 0.2720 0.2567 0.2125 0.2229 0.1934 0.1774 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.87660379 Ewald energy TEWEN = 355056.16691907 -Hartree energ DENC = -405204.99363314 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.78561757 PAW double counting = 61517.40212660 -59895.46794359 entropy T*S EENTRO = -0.00868161 eigenvalues EBANDS = -2296.65829147 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.94664947 eV energy without entropy = -412.93796786 energy(sigma->0) = -412.94375560 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13909 total energy-change (2. order) : 0.2972642E+00 (-0.6718466E-02) number of electron 674.0000010 magnetization 32.0530317 augmentation part 200.1672946 magnetization 22.1590358 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.152465 electrons x Angstroem Tr[quadrupol] -14320.548113 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000680 eV added-field ion interaction -5.813904 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64539E+00 rms(broyden)= 0.64538E+00 rms(prec ) = 0.66157E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1048 6.8900 6.1990 1.8608 1.8608 1.4952 0.9633 0.9633 0.7509 0.7509 0.7527 0.6168 0.6168 0.1059 0.3563 0.3563 0.3047 0.3047 0.2727 0.2565 0.2125 0.2241 0.1934 0.1772 0.0292 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.83775373 Ewald energy TEWEN = 355056.16691907 -Hartree energ DENC = -405197.59431889 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.33144231 PAW double counting = 61557.16835199 -59935.65307721 entropy T*S EENTRO = -0.00559750 eigenvalues EBANDS = -2303.85149207 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.64938527 eV energy without entropy = -412.64378777 energy(sigma->0) = -412.64751944 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10387 total energy-change (2. order) :-0.4587637E+00 (-0.6199194E-03) number of electron 674.0000010 magnetization 22.4238968 augmentation part 200.1621308 magnetization 12.7683012 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.150972 electrons x Angstroem Tr[quadrupol] -14320.580856 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000667 eV added-field ion interaction -5.756953 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59344E+00 rms(broyden)= 0.59344E+00 rms(prec ) = 0.60916E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1096 9.4479 2.2117 2.2117 1.7913 1.7158 1.7158 0.9239 0.9239 0.8556 0.8556 0.5994 0.5994 0.6066 0.5836 0.1059 0.3572 0.3127 0.3127 0.3026 0.2637 0.2547 0.2126 0.1936 0.2053 0.1765 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.89471751 Ewald energy TEWEN = 355056.16691907 -Hartree energ DENC = -405197.73075520 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.79638150 PAW double counting = 61545.94317941 -59924.33133285 entropy T*S EENTRO = -0.00857540 eigenvalues EBANDS = -2303.78931632 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.10814897 eV energy without entropy = -413.09957357 energy(sigma->0) = -413.10529050 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16676 total energy-change (2. order) :-0.9238677E+00 (-0.3966475E-01) number of electron 674.0000010 magnetization 15.4385594 augmentation part 200.1381425 magnetization 9.1591181 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.115347 electrons x Angstroem Tr[quadrupol] -14320.234637 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000389 eV added-field ion interaction -4.054318 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45610E+00 rms(broyden)= 0.45607E+00 rms(prec ) = 0.46086E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2357 12.4373 2.5807 2.5807 1.8960 1.7638 1.7638 0.9498 0.9498 0.8943 0.8943 0.6036 0.6036 0.5667 0.5667 0.1059 0.4097 0.3319 0.3319 0.3019 0.3019 0.2577 0.2552 0.2126 0.1767 0.1936 0.1976 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.59763016 Ewald energy TEWEN = 355056.16691907 -Hartree energ DENC = -405174.12338536 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.32520571 PAW double counting = 61452.62793296 -59830.51992172 entropy T*S EENTRO = -0.02811973 eigenvalues EBANDS = -2329.02891109 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.03201669 eV energy without entropy = -414.00389696 energy(sigma->0) = -414.02264345 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15943 total energy-change (2. order) :-0.3569479E+00 (-0.2189060E-01) number of electron 674.0000010 magnetization 7.4259563 augmentation part 200.1018357 magnetization 4.5964008 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.070436 electrons x Angstroem Tr[quadrupol] -14319.434460 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000145 eV added-field ion interaction -2.055446 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53881E+00 rms(broyden)= 0.53878E+00 rms(prec ) = 0.54102E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3341 15.6681 2.6851 2.6851 1.9695 1.7460 1.7460 1.0228 1.0228 0.8550 0.8550 0.6276 0.6276 0.5159 0.5159 0.5137 0.1059 0.3444 0.3444 0.3009 0.3009 0.2768 0.2599 0.2499 0.2126 0.1766 0.1936 0.1979 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.59674654 Ewald energy TEWEN = 355056.16691907 -Hartree energ DENC = -405139.48202413 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.60908977 PAW double counting = 61401.38255372 -59779.35440854 entropy T*S EENTRO = -0.00943599 eigenvalues EBANDS = -2365.24903836 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.38896461 eV energy without entropy = -414.37952862 energy(sigma->0) = -414.38581928 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15712 total energy-change (2. order) :-0.7769884E+00 (-0.2132147E-01) number of electron 674.0000010 magnetization 5.4244366 augmentation part 200.1274712 magnetization 4.2589264 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.034059 electrons x Angstroem Tr[quadrupol] -14318.724015 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000034 eV added-field ion interaction -0.892272 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27904E+00 rms(broyden)= 0.27903E+00 rms(prec ) = 0.28866E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3044 16.0779 2.6921 2.6921 1.9814 1.7307 1.7307 1.0278 1.0278 0.8502 0.8502 0.6256 0.6256 0.5183 0.5183 0.4935 0.1059 0.3424 0.3424 0.2975 0.2975 0.2610 0.2610 0.2321 0.2127 0.1937 0.1986 0.1760 0.1603 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.76003188 Ewald energy TEWEN = 355056.16691907 -Hartree energ DENC = -405108.30032845 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.58633914 PAW double counting = 61359.32851085 -59737.56449259 entropy T*S EENTRO = 0.01567737 eigenvalues EBANDS = -2397.10924357 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.16595299 eV energy without entropy = -415.18163036 energy(sigma->0) = -415.17117878 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11533 total energy-change (2. order) :-0.4932038E+00 (-0.1638675E-02) number of electron 674.0000010 magnetization 5.4658372 augmentation part 200.1399506 magnetization 4.5879318 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.026972 electrons x Angstroem Tr[quadrupol] -14318.523152 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000021 eV added-field ion interaction -0.706614 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21422E+00 rms(broyden)= 0.21422E+00 rms(prec ) = 0.22443E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2804 16.0310 2.7270 2.7270 1.9631 1.7326 1.7326 1.0204 1.0204 0.8451 0.8451 0.6242 0.6242 0.5336 0.5336 0.3771 0.3771 0.4706 0.1059 0.3396 0.3396 0.3008 0.3008 0.2709 0.2590 0.2497 0.2126 0.1767 0.1935 0.1974 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.94570252 Ewald energy TEWEN = 355056.16691907 -Hartree energ DENC = -405099.53585899 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.04140187 PAW double counting = 61351.98202596 -59730.25308540 entropy T*S EENTRO = 0.00784360 eigenvalues EBANDS = -2405.96473869 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.65915676 eV energy without entropy = -415.66700035 energy(sigma->0) = -415.66177129 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10329 total energy-change (2. order) :-0.4885953E-01 (-0.2891404E-03) number of electron 674.0000010 magnetization 5.5643071 augmentation part 200.1399887 magnetization 4.7061527 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.026245 electrons x Angstroem Tr[quadrupol] -14318.436293 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000020 eV added-field ion interaction -0.687559 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20757E+00 rms(broyden)= 0.20757E+00 rms(prec ) = 0.21811E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3090 16.7015 2.8603 2.8603 1.8305 1.8305 1.7996 1.0441 1.0441 0.8309 0.8309 0.7943 0.7943 0.6241 0.6241 0.5564 0.5564 0.5090 0.1059 0.3432 0.3432 0.3057 0.3057 0.2890 0.2578 0.2529 0.2126 0.1767 0.1974 0.1936 0.1952 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.96475876 Ewald energy TEWEN = 355056.16691907 -Hartree energ DENC = -405096.75756897 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.99007323 PAW double counting = 61359.61155297 -59737.90140154 entropy T*S EENTRO = 0.00790600 eigenvalues EBANDS = -2408.74088912 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.70801629 eV energy without entropy = -415.71592229 energy(sigma->0) = -415.71065162 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12202 total energy-change (2. order) :-0.1834232E+00 (-0.1170503E-02) number of electron 674.0000010 magnetization 2.8871204 augmentation part 200.1467633 magnetization 2.0580695 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.013176 electrons x Angstroem Tr[quadrupol] -14318.007281 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000005 eV added-field ion interaction -0.227254 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19021E+00 rms(broyden)= 0.19021E+00 rms(prec ) = 0.20141E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4007 19.7914 2.6977 2.6977 2.1681 2.1681 1.4648 1.3490 1.3490 0.9216 0.9216 0.7413 0.7413 0.6096 0.5960 0.5960 0.5511 0.5511 0.1059 0.3746 0.3606 0.3107 0.3107 0.3067 0.2747 0.2547 0.2547 0.2126 0.1935 0.1976 0.1767 0.1730 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.42507836 Ewald energy TEWEN = 355056.16691907 -Hartree energ DENC = -405082.43565075 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.74643547 PAW double counting = 61391.52751209 -59770.02362961 entropy T*S EENTRO = 0.00750249 eigenvalues EBANDS = -2423.25623989 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.89143945 eV energy without entropy = -415.89894194 energy(sigma->0) = -415.89394028 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14809 total energy-change (2. order) :-0.3156111E+00 (-0.4512504E-02) number of electron 674.0000010 magnetization 0.5283390 augmentation part 200.2041900 magnetization 0.2892940 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.028015 electrons x Angstroem Tr[quadrupol] -14316.814495 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000023 eV added-field ion interaction 0.232419 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13236E+00 rms(broyden)= 0.13235E+00 rms(prec ) = 0.14623E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4613 22.2287 2.5318 2.5318 2.3747 2.3747 1.4738 1.3820 1.3820 0.9771 0.9771 0.7744 0.7744 0.6344 0.6344 0.6357 0.5264 0.5264 0.5705 0.1059 0.3587 0.3364 0.3087 0.3087 0.3097 0.2643 0.2552 0.2510 0.2126 0.1935 0.1974 0.1767 0.1725 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.88473328 Ewald energy TEWEN = 355056.16691907 -Hartree energ DENC = -405039.25023990 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.14229320 PAW double counting = 61436.89278520 -59816.04148378 entropy T*S EENTRO = 0.00036502 eigenvalues EBANDS = -2465.95305595 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.20705055 eV energy without entropy = -416.20741557 energy(sigma->0) = -416.20717222 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13781 total energy-change (2. order) :-0.1469043E+00 (-0.2389140E-02) number of electron 674.0000010 magnetization 0.6605941 augmentation part 200.2323368 magnetization 0.9154077 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.075285 electrons x Angstroem Tr[quadrupol] -14316.233904 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000166 eV added-field ion interaction 3.320045 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13217E+00 rms(broyden)= 0.13217E+00 rms(prec ) = 0.13525E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4438 22.3666 2.5532 2.5532 2.4599 2.4599 1.5689 1.2708 1.2708 1.0650 1.0650 0.8161 0.8161 0.6418 0.6418 0.6579 0.6417 0.5087 0.5087 0.1059 0.3752 0.3376 0.3376 0.3054 0.3054 0.2826 0.2702 0.2535 0.2535 0.2126 0.1935 0.1976 0.1767 0.1719 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.97221715 Ewald energy TEWEN = 355056.16691907 -Hartree energ DENC = -405013.94454874 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.84532557 PAW double counting = 61432.31021051 -59811.53029364 entropy T*S EENTRO = 0.00188012 eigenvalues EBANDS = -2494.12629819 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.35395484 eV energy without entropy = -416.35583496 energy(sigma->0) = -416.35458155 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11794 total energy-change (2. order) :-0.1683573E+00 (-0.1013971E-02) number of electron 674.0000010 magnetization 0.9893414 augmentation part 200.2256546 magnetization 1.2050826 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.090725 electrons x Angstroem Tr[quadrupol] -14315.920053 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000241 eV added-field ion interaction 5.354407 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87500E-01 rms(broyden)= 0.87499E-01 rms(prec ) = 0.89362E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4401 22.4962 2.5775 2.5775 2.5759 2.5759 1.7037 1.2164 1.2164 1.0076 1.0076 0.9677 0.8715 0.8715 0.6306 0.6306 0.5285 0.5285 0.5983 0.5983 0.1059 0.3675 0.3675 0.3116 0.3116 0.2998 0.2998 0.2614 0.2544 0.2506 0.2126 0.1935 0.1975 0.1767 0.1719 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.00650438 Ewald energy TEWEN = 355056.16691907 -Hartree energ DENC = -405002.39259411 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.65473426 PAW double counting = 61436.59407614 -59815.64544786 entropy T*S EENTRO = 0.00080834 eigenvalues EBANDS = -2507.85794566 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.52231212 eV energy without entropy = -416.52312046 energy(sigma->0) = -416.52258157 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12596 total energy-change (2. order) :-0.1188489E+00 (-0.1826950E-02) number of electron 674.0000010 magnetization 0.7696120 augmentation part 200.2194792 magnetization 0.8976782 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.086733 electrons x Angstroem Tr[quadrupol] -14315.515450 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000220 eV added-field ion interaction 5.636401 eV (added to PSCEN) Broyden mixing: rms(total) = 0.81829E-01 rms(broyden)= 0.81828E-01 rms(prec ) = 0.86302E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4324 22.8835 2.5681 2.5681 2.6592 2.6592 1.8600 1.2676 1.1425 1.1425 1.0159 1.0159 0.8567 0.8567 0.6484 0.6484 0.6142 0.6142 0.5267 0.5267 0.1059 0.3936 0.3628 0.3140 0.3140 0.3031 0.3031 0.2611 0.2587 0.2545 0.2126 0.2369 0.1935 0.1976 0.1767 0.1719 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.28851899 Ewald energy TEWEN = 355056.16691907 -Hartree energ DENC = -404991.02962420 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.54214439 PAW double counting = 61439.01628569 -59817.81662636 entropy T*S EENTRO = -0.00009976 eigenvalues EBANDS = -2519.75931220 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.64116107 eV energy without entropy = -416.64106131 energy(sigma->0) = -416.64112782 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11992 total energy-change (2. order) :-0.1105906E+00 (-0.1094582E-02) number of electron 674.0000010 magnetization 0.2751034 augmentation part 200.2208252 magnetization 0.4234060 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.082015 electrons x Angstroem Tr[quadrupol] -14315.200221 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000197 eV added-field ion interaction 5.329783 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67236E-01 rms(broyden)= 0.67234E-01 rms(prec ) = 0.70208E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4263 23.3050 2.5577 2.5577 2.6829 2.6829 2.0783 1.3965 1.0800 1.0800 1.0724 1.0724 0.8297 0.8297 0.6771 0.6771 0.6108 0.6108 0.5245 0.5245 0.5396 0.1059 0.3592 0.3592 0.3087 0.3087 0.3164 0.2939 0.2624 0.2542 0.2509 0.2126 0.1935 0.1975 0.1767 0.1719 0.1847 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.98192362 Ewald energy TEWEN = 355056.16691907 -Hartree energ DENC = -404982.07335813 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.43486904 PAW double counting = 61432.71575622 -59811.29378307 entropy T*S EENTRO = -0.00026528 eigenvalues EBANDS = -2528.63444642 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.75175164 eV energy without entropy = -416.75148636 energy(sigma->0) = -416.75166321 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11188 total energy-change (2. order) :-0.1126331E+00 (-0.5011127E-03) number of electron 674.0000010 magnetization -0.1355133 augmentation part 200.2216675 magnetization 0.0881847 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.082177 electrons x Angstroem Tr[quadrupol] -14315.033362 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000198 eV added-field ion interaction 5.340318 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62884E-01 rms(broyden)= 0.62883E-01 rms(prec ) = 0.67633E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4321 23.5545 2.5627 2.5627 2.7153 2.6393 2.6393 1.5291 1.1651 1.1651 1.0449 1.0449 0.8323 0.8323 0.7726 0.7726 0.6304 0.6304 0.5262 0.5262 0.5844 0.1059 0.3871 0.3627 0.3158 0.3158 0.3064 0.3064 0.2727 0.2595 0.2530 0.2500 0.2126 0.1935 0.1976 0.1767 0.1720 0.1686 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.99245832 Ewald energy TEWEN = 355056.16691907 -Hartree energ DENC = -404976.83992528 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.32585536 PAW double counting = 61422.51474953 -59800.94530956 entropy T*S EENTRO = 0.00042278 eigenvalues EBANDS = -2534.03018833 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.86438478 eV energy without entropy = -416.86480756 energy(sigma->0) = -416.86452571 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12275 total energy-change (2. order) :-0.6870526E-01 (-0.1264970E-02) number of electron 674.0000010 magnetization -0.0063959 augmentation part 200.2194238 magnetization 0.2423829 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.075285 electrons x Angstroem Tr[quadrupol] -14314.656050 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000166 eV added-field ion interaction 4.667776 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74555E-01 rms(broyden)= 0.74555E-01 rms(prec ) = 0.82872E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4302 23.5020 3.7703 2.5675 2.5675 2.3934 2.3934 1.7003 1.1635 1.1635 1.0975 1.0975 0.8546 0.8546 0.7759 0.7759 0.6569 0.6569 0.5267 0.5267 0.5476 0.5476 0.1059 0.3677 0.3537 0.3266 0.3076 0.3076 0.2980 0.2669 0.2553 0.2538 0.2458 0.2126 0.1935 0.1976 0.1767 0.1720 0.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.31994742 Ewald energy TEWEN = 355056.16691907 -Hartree energ DENC = -404966.30717392 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.25755488 PAW double counting = 61414.64719157 -59792.89522601 entropy T*S EENTRO = 0.00127842 eigenvalues EBANDS = -2544.07421478 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.93309004 eV energy without entropy = -416.93436846 energy(sigma->0) = -416.93351618 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12126 total energy-change (2. order) :-0.3934585E-01 (-0.1054280E-02) number of electron 674.0000010 magnetization 0.1467394 augmentation part 200.2190827 magnetization 0.3184205 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.062703 electrons x Angstroem Tr[quadrupol] -14314.288958 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000115 eV added-field ion interaction 3.700633 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55912E-01 rms(broyden)= 0.55912E-01 rms(prec ) = 0.60446E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4388 23.4655 4.6513 2.5651 2.5651 2.3838 2.3838 1.9357 1.1855 1.1855 1.0876 1.0876 0.8651 0.8651 0.8511 0.8511 0.6999 0.6592 0.6121 0.6121 0.5250 0.5250 0.1059 0.3895 0.3480 0.3480 0.3103 0.3103 0.3028 0.3028 0.2126 0.2644 0.2562 0.2515 0.2438 0.1935 0.1976 0.1767 0.1720 0.1663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.35285563 Ewald energy TEWEN = 355056.16691907 -Hartree energ DENC = -404956.67673890 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.20003712 PAW double counting = 61420.63503495 -59798.87998113 entropy T*S EENTRO = 0.00057820 eigenvalues EBANDS = -2552.72177414 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.97243589 eV energy without entropy = -416.97301409 energy(sigma->0) = -416.97262862 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12199 total energy-change (2. order) :-0.7756987E-01 (-0.9787461E-03) number of electron 674.0000010 magnetization 0.0808682 augmentation part 200.2239000 magnetization 0.1595628 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.045054 electrons x Angstroem Tr[quadrupol] -14313.903238 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000059 eV added-field ion interaction 2.390169 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32196E-01 rms(broyden)= 0.32195E-01 rms(prec ) = 0.33541E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4379 23.5478 5.0804 2.5645 2.5645 2.5188 2.5188 1.9781 1.1003 1.1003 1.1510 1.1510 0.9292 0.9292 0.8415 0.8415 0.8401 0.6018 0.6018 0.6098 0.5239 0.5239 0.4384 0.1059 0.3977 0.3748 0.3249 0.3249 0.3063 0.3063 0.2872 0.2645 0.2537 0.2536 0.2404 0.2126 0.1935 0.1976 0.1767 0.1720 0.1663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.04244736 Ewald energy TEWEN = 355056.16691907 -Hartree energ DENC = -404946.26205750 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.08751168 PAW double counting = 61427.29171316 -59805.63518961 entropy T*S EENTRO = 0.00021568 eigenvalues EBANDS = -2561.69219891 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.05000576 eV energy without entropy = -417.05022144 energy(sigma->0) = -417.05007765 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11164 total energy-change (2. order) :-0.5610019E-01 (-0.2623078E-03) number of electron 674.0000010 magnetization 0.0089894 augmentation part 200.2271526 magnetization 0.0685790 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.037289 electrons x Angstroem Tr[quadrupol] -14313.760820 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000041 eV added-field ion interaction 1.866945 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23692E-01 rms(broyden)= 0.23691E-01 rms(prec ) = 0.24670E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4760 23.5931 6.8694 2.5643 2.5643 2.5545 2.5545 1.9901 1.2473 1.2473 1.1080 1.1080 1.0363 1.0363 0.8388 0.8388 0.8802 0.6496 0.6496 0.5996 0.5996 0.5248 0.5248 0.4645 0.1059 0.3633 0.3551 0.3231 0.3081 0.3081 0.2945 0.2856 0.2624 0.2550 0.2517 0.2126 0.2405 0.1935 0.1976 0.1767 0.1720 0.1663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.51924240 Ewald energy TEWEN = 355056.16691907 -Hartree energ DENC = -404942.14409371 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.02011402 PAW double counting = 61426.55200360 -59804.94562903 entropy T*S EENTRO = 0.00025267 eigenvalues EBANDS = -2565.22554827 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.10610595 eV energy without entropy = -417.10635862 energy(sigma->0) = -417.10619017 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11592 total energy-change (2. order) :-0.6076801E-01 (-0.3174285E-03) number of electron 674.0000010 magnetization 0.0590825 augmentation part 200.2260431 magnetization 0.1040197 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.027437 electrons x Angstroem Tr[quadrupol] -14313.596444 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000022 eV added-field ion interaction 1.291812 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19689E-01 rms(broyden)= 0.19689E-01 rms(prec ) = 0.20756E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5021 23.4968 8.7563 2.5638 2.5638 2.5021 2.5021 2.0313 1.3753 1.3753 1.0904 1.0904 1.0857 1.0857 0.8433 0.8433 0.8410 0.7022 0.7022 0.6229 0.6229 0.5249 0.5249 0.5360 0.1059 0.3804 0.3569 0.3398 0.3084 0.3084 0.3171 0.2967 0.2680 0.2614 0.2549 0.2502 0.2126 0.2391 0.1935 0.1976 0.1767 0.1720 0.1663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.94412737 Ewald energy TEWEN = 355056.16691907 -Hartree energ DENC = -404937.80340132 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.95300312 PAW double counting = 61427.75714603 -59806.19180782 entropy T*S EENTRO = 0.00010474 eigenvalues EBANDS = -2568.94359845 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.16687395 eV energy without entropy = -417.16697869 energy(sigma->0) = -417.16690887 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11141 total energy-change (2. order) :-0.8744619E-01 (-0.1370139E-03) number of electron 674.0000010 magnetization -0.0083577 augmentation part 200.2236214 magnetization 0.0125737 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.018030 electrons x Angstroem Tr[quadrupol] -14313.487426 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000010 eV added-field ion interaction 0.795127 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10606E-01 rms(broyden)= 0.10605E-01 rms(prec ) = 0.11365E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5238 23.5248 10.1087 2.5648 2.5648 2.5405 2.5405 1.8687 1.8687 1.3147 1.0983 1.0983 1.0640 1.0640 1.0152 0.8428 0.8428 0.7484 0.7484 0.6387 0.6387 0.5248 0.5248 0.5736 0.4370 0.1059 0.3637 0.3637 0.3260 0.3085 0.3085 0.3112 0.2934 0.2126 0.2668 0.2562 0.2562 0.2496 0.2391 0.1935 0.1976 0.1767 0.1720 0.1663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.44745567 Ewald energy TEWEN = 355056.16691907 -Hartree energ DENC = -404935.19144135 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.86280421 PAW double counting = 61432.36608440 -59810.84815574 entropy T*S EENTRO = -0.00017910 eigenvalues EBANDS = -2571.00844060 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.25432014 eV energy without entropy = -417.25414104 energy(sigma->0) = -417.25426044 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10658 total energy-change (2. order) :-0.5486828E-01 (-0.4079365E-04) number of electron 674.0000010 magnetization -0.0938409 augmentation part 200.2227924 magnetization -0.0684686 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.010257 electrons x Angstroem Tr[quadrupol] -14313.458502 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction 0.421730 eV (added to PSCEN) Broyden mixing: rms(total) = 0.88892E-02 rms(broyden)= 0.88889E-02 rms(prec ) = 0.97324E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5330 23.6137 10.9440 2.5649 2.5649 2.5879 2.5879 2.0253 2.0253 1.2795 1.2795 1.1030 1.1030 1.0494 1.0494 0.8424 0.8424 0.6948 0.6948 0.6514 0.6514 0.6320 0.5247 0.5247 0.5140 0.1059 0.3857 0.3590 0.3478 0.3213 0.3084 0.3084 0.2971 0.2889 0.2126 0.2637 0.2569 0.2536 0.2489 0.2382 0.1935 0.1976 0.1767 0.1720 0.1663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.07406502 Ewald energy TEWEN = 355056.16691907 -Hartree energ DENC = -404934.73719607 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.81066586 PAW double counting = 61432.18865680 -59810.69082628 entropy T*S EENTRO = -0.00021446 eigenvalues EBANDS = -2571.07189167 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.30918842 eV energy without entropy = -417.30897396 energy(sigma->0) = -417.30911693 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10628 total energy-change (2. order) :-0.1698416E-01 (-0.2269847E-04) number of electron 674.0000010 magnetization -0.1248441 augmentation part 200.2233049 magnetization -0.0910225 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.003552 electrons x Angstroem Tr[quadrupol] -14313.466286 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.135437 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72084E-02 rms(broyden)= 0.72081E-02 rms(prec ) = 0.74871E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5767 23.3538 11.4600 2.5678 2.5678 2.5411 2.5411 1.9378 1.5553 1.2821 1.2821 0.8224 0.8224 0.7868 0.7868 0.6614 0.6614 0.4941 0.4941 0.5675 0.5675 0.4032 0.3937 0.3684 0.3612 0.3311 0.1661 0.1722 0.1755 0.1939 0.2005 0.2005 0.2130 0.3066 0.2966 0.2765 0.2387 0.2450 0.2546 0.2549 0.2630 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.78777393 Ewald energy TEWEN = 355056.16691907 -Hartree energ DENC = -404935.21787867 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.79837231 PAW double counting = 61430.14547176 -59808.65606645 entropy T*S EENTRO = -0.00017362 eigenvalues EBANDS = -2570.30122423 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.32617258 eV energy without entropy = -417.32599896 energy(sigma->0) = -417.32611471 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9057 total energy-change (2. order) :-0.4291291E-02 (-0.8088201E-05) number of electron 674.0000010 magnetization -0.0891020 augmentation part 200.2233326 magnetization -0.0523887 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.002227 electrons x Angstroem Tr[quadrupol] -14313.482541 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.078290 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73297E-02 rms(broyden)= 0.73295E-02 rms(prec ) = 0.75682E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5621 23.3661 11.6609 2.5831 2.5831 2.5300 2.5300 1.7954 1.7954 1.3414 1.3414 0.8328 0.8328 0.7970 0.7970 0.4833 0.4833 0.6480 0.6480 0.6010 0.6010 0.5045 0.3877 0.3877 0.3649 0.3649 0.3194 0.3086 0.2965 0.1662 0.1759 0.1720 0.1932 0.1979 0.2119 0.2170 0.2729 0.2389 0.2623 0.2551 0.2528 0.2448 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.57404803 Ewald energy TEWEN = 355056.16691907 -Hartree energ DENC = -404935.93525540 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.79988948 PAW double counting = 61428.94614437 -59807.44857271 entropy T*S EENTRO = -0.00010339 eigenvalues EBANDS = -2569.38416663 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.33046387 eV energy without entropy = -417.33036048 energy(sigma->0) = -417.33042941 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7894 total energy-change (2. order) :-0.1151892E-02 (-0.3607251E-05) number of electron 674.0000010 magnetization -0.0486385 augmentation part 200.2235346 magnetization -0.0219344 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.005768 electrons x Angstroem Tr[quadrupol] -14313.497697 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction -0.185540 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50934E-02 rms(broyden)= 0.50933E-02 rms(prec ) = 0.54896E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5527 23.3266 11.8562 2.5690 2.5690 2.5450 2.5450 2.1331 1.4938 1.3935 1.3935 0.8607 0.8607 0.8954 0.8954 0.6833 0.6833 0.4800 0.4800 0.6422 0.6422 0.5880 0.4217 0.3841 0.3841 0.3698 0.3647 0.3222 0.1659 0.1730 0.1730 0.1869 0.1966 0.1939 0.3059 0.2966 0.2126 0.2730 0.2379 0.2628 0.2449 0.2534 0.2534 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.46679643 Ewald energy TEWEN = 355056.16691907 -Hartree energ DENC = -404936.52191458 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.80129218 PAW double counting = 61429.44660234 -59807.95395149 entropy T*S EENTRO = -0.00014263 eigenvalues EBANDS = -2568.68785040 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.33161577 eV energy without entropy = -417.33147313 energy(sigma->0) = -417.33156822 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7333 total energy-change (2. order) :-0.1068724E-02 (-0.2500178E-05) number of electron 674.0000010 magnetization -0.0201257 augmentation part 200.2233221 magnetization -0.0045782 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.008824 electrons x Angstroem Tr[quadrupol] -14313.517703 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction -0.283827 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31223E-02 rms(broyden)= 0.31220E-02 rms(prec ) = 0.33125E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5362 23.3148 11.9804 2.5327 2.5327 2.6303 2.6303 2.2753 1.4867 1.4867 1.1249 1.1249 0.8496 0.8496 0.7959 0.7959 0.4822 0.4822 0.6635 0.6635 0.6621 0.6196 0.5084 0.4187 0.1424 0.3925 0.3701 0.3623 0.3321 0.1664 0.1717 0.1780 0.1930 0.1973 0.2125 0.3119 0.2993 0.2932 0.2708 0.2372 0.2445 0.2535 0.2535 0.2619 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.36850875 Ewald energy TEWEN = 355056.16691907 -Hartree energ DENC = -404937.38966195 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.80401690 PAW double counting = 61429.63924296 -59808.15065764 entropy T*S EENTRO = -0.00014411 eigenvalues EBANDS = -2567.72154178 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.33268449 eV energy without entropy = -417.33254038 energy(sigma->0) = -417.33263645 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6592 total energy-change (2. order) :-0.6651648E-03 (-0.1199803E-05) number of electron 674.0000010 magnetization -0.0137987 augmentation part 200.2229816 magnetization -0.0057012 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.011579 electrons x Angstroem Tr[quadrupol] -14313.535719 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000004 eV added-field ion interaction -0.337888 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20477E-02 rms(broyden)= 0.20474E-02 rms(prec ) = 0.23371E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5228 23.3070 12.0186 2.5250 2.5250 2.6096 2.6096 2.4432 1.5196 1.5196 1.2428 1.2428 0.8531 0.8531 0.8156 0.8156 0.4840 0.4840 0.6575 0.6575 0.6248 0.6248 0.6049 0.4147 0.4097 0.4097 0.1440 0.3706 0.3622 0.1665 0.1718 0.1778 0.3258 0.1934 0.1973 0.2125 0.3072 0.2969 0.2885 0.2373 0.2438 0.2535 0.2535 0.2664 0.2619 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.31444619 Ewald energy TEWEN = 355056.16691907 -Hartree energ DENC = -404938.08426953 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.80654752 PAW double counting = 61429.55122328 -59808.06450920 entropy T*S EENTRO = -0.00016228 eigenvalues EBANDS = -2566.97417802 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.33334966 eV energy without entropy = -417.33318737 energy(sigma->0) = -417.33329556 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6563 total energy-change (2. order) :-0.5971775E-03 (-0.6565939E-06) number of electron 674.0000010 magnetization -0.0222327 augmentation part 200.2227365 magnetization -0.0161842 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.013632 electrons x Angstroem Tr[quadrupol] -14313.549700 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000005 eV added-field ion interaction -0.357126 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22191E-02 rms(broyden)= 0.22188E-02 rms(prec ) = 0.27691E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5273 21.3712 11.9866 2.1134 2.1134 2.8520 2.5357 1.8638 1.4511 1.4511 1.1137 1.0077 0.7949 0.7949 0.7772 0.7177 0.7177 0.5288 0.5288 0.5629 0.4886 0.4183 0.4030 0.3779 0.1559 0.3495 0.1667 0.1776 0.1720 0.1934 0.1973 0.3230 0.3134 0.2971 0.2733 0.2375 0.2631 0.2438 0.2514 0.2514 0.2544 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.29520677 Ewald energy TEWEN = 355056.16691907 -Hartree energ DENC = -404938.60229207 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.80814896 PAW double counting = 61429.17186486 -59807.68454842 entropy T*S EENTRO = -0.00016347 eigenvalues EBANDS = -2566.43971586 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.33394683 eV energy without entropy = -417.33378337 energy(sigma->0) = -417.33389234 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6979 total energy-change (2. order) :-0.9848391E-03 (-0.1308796E-05) number of electron 674.0000010 magnetization -0.0175199 augmentation part 200.2225162 magnetization -0.0101501 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.016031 electrons x Angstroem Tr[quadrupol] -14313.570767 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000008 eV added-field ion interaction -0.324312 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19116E-02 rms(broyden)= 0.19114E-02 rms(prec ) = 0.22473E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5323 21.4739 12.0080 3.4506 2.1728 2.1728 2.5368 2.0318 1.5899 1.5899 0.7927 0.7927 0.9782 0.8908 0.8908 0.7455 0.7455 0.5205 0.5205 0.5809 0.5809 0.4777 0.3997 0.3997 0.3773 0.3405 0.1568 0.1667 0.1722 0.1778 0.1933 0.1973 0.3229 0.3106 0.2972 0.2717 0.2375 0.2627 0.2437 0.2489 0.2523 0.2523 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.32801833 Ewald energy TEWEN = 355056.16691907 -Hartree energ DENC = -404939.34550425 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.81015742 PAW double counting = 61428.47878784 -59806.98736712 entropy T*S EENTRO = -0.00016231 eigenvalues EBANDS = -2565.73641397 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.33493167 eV energy without entropy = -417.33476936 energy(sigma->0) = -417.33487757 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6519 total energy-change (2. order) :-0.5330213E-03 (-0.6625736E-06) number of electron 674.0000010 magnetization -0.0101464 augmentation part 200.2224239 magnetization -0.0043087 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.019341 electrons x Angstroem Tr[quadrupol] -14313.541109 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000011 eV added-field ion interaction -1.083744 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23078E-02 rms(broyden)= 0.23075E-02 rms(prec ) = 0.30855E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5271 21.4769 12.0368 3.9030 2.1889 2.1889 2.5466 2.1861 1.6417 1.6417 1.0504 0.7930 0.7930 0.8552 0.8552 0.7739 0.7247 0.7247 0.5175 0.5175 0.5763 0.4815 0.4576 0.1467 0.3790 0.3790 0.3683 0.1665 0.1722 0.1774 0.1935 0.1973 0.3272 0.3272 0.3108 0.2962 0.2715 0.2625 0.2375 0.2433 0.2483 0.2524 0.2524 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.56858286 Ewald energy TEWEN = 355056.16691907 -Hartree energ DENC = -404939.76190057 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.81115447 PAW double counting = 61428.29707864 -59806.80594257 entropy T*S EENTRO = -0.00016784 eigenvalues EBANDS = -2564.56182206 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.33546469 eV energy without entropy = -417.33529685 energy(sigma->0) = -417.33540875 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5345 total energy-change (2. order) :-0.2723809E-03 (-0.2794524E-06) number of electron 674.0000010 magnetization -0.0065193 augmentation part 200.2223044 magnetization -0.0027022 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.021647 electrons x Angstroem Tr[quadrupol] -14313.528497 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000014 eV added-field ion interaction -1.535914 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20993E-02 rms(broyden)= 0.20991E-02 rms(prec ) = 0.29308E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5273 21.5216 12.0663 4.4555 2.1594 2.1594 2.5455 2.2311 1.7135 1.7135 1.1150 0.8342 0.8342 0.8308 0.8308 0.9001 0.7492 0.7492 0.5376 0.5376 0.5761 0.5624 0.4804 0.3906 0.3906 0.3759 0.3440 0.1600 0.1669 0.1725 0.1778 0.1934 0.1973 0.3184 0.3151 0.3063 0.2946 0.2709 0.2625 0.2374 0.2433 0.2478 0.2524 0.2524 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.11641007 Ewald energy TEWEN = 355056.16691907 -Hartree energ DENC = -404939.98591853 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.81177423 PAW double counting = 61428.26226279 -59806.77128945 entropy T*S EENTRO = -0.00016688 eigenvalues EBANDS = -2563.88636169 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.33573707 eV energy without entropy = -417.33557019 energy(sigma->0) = -417.33568145 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6013 total energy-change (2. order) :-0.2640655E-03 (-0.2957033E-06) number of electron 674.0000010 magnetization -0.0067104 augmentation part 200.2222386 magnetization -0.0041728 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.022076 electrons x Angstroem Tr[quadrupol] -14313.528127 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000014 eV added-field ion interaction -1.698104 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90621E-03 rms(broyden)= 0.90547E-03 rms(prec ) = 0.11014E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5082 21.6060 12.0699 4.7395 2.1466 2.1466 2.5424 2.2127 1.8385 1.3808 1.3808 0.8088 0.8088 0.9538 0.8377 0.8377 0.7480 0.7480 0.5326 0.5326 0.5782 0.5641 0.0633 0.4495 0.4102 0.4102 0.3893 0.3893 0.3438 0.1664 0.1721 0.1767 0.1932 0.1977 0.3250 0.3129 0.2973 0.2823 0.2705 0.2643 0.2370 0.2520 0.2520 0.2431 0.2469 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.95421933 Ewald energy TEWEN = 355056.16691907 -Hartree energ DENC = -404940.19023652 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.81236732 PAW double counting = 61428.18114260 -59806.69040875 entropy T*S EENTRO = -0.00015529 eigenvalues EBANDS = -2563.52048221 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.33600114 eV energy without entropy = -417.33584585 energy(sigma->0) = -417.33594938 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4613 total energy-change (2. order) :-0.1088033E-03 (-0.1291178E-06) number of electron 674.0000010 magnetization -0.0122918 augmentation part 200.2222391 magnetization -0.0097362 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.022160 electrons x Angstroem Tr[quadrupol] -14313.529678 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000014 eV added-field ion interaction -1.704564 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10681E-02 rms(broyden)= 0.10676E-02 rms(prec ) = 0.14683E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2579 12.3571 8.3464 4.1966 2.0605 2.0605 2.2939 2.2939 1.7194 1.3015 1.0849 0.8390 0.8390 0.8770 0.7528 0.7528 0.7603 0.5562 0.5562 0.6244 0.0503 0.5481 0.4814 0.4258 0.3883 0.3883 0.3442 0.1663 0.1766 0.1720 0.1975 0.3227 0.3068 0.2903 0.2789 0.2688 0.2608 0.2513 0.2460 0.2427 0.2371 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.94775936 Ewald energy TEWEN = 355056.16691907 -Hartree energ DENC = -404940.29491423 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.81268000 PAW double counting = 61428.15313610 -59806.66291901 entropy T*S EENTRO = -0.00014884 eigenvalues EBANDS = -2563.40925571 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.33610994 eV energy without entropy = -417.33596111 energy(sigma->0) = -417.33606033 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4076 total energy-change (2. order) : 0.1355191E-04 (-0.6135568E-07) number of electron 674.0000010 magnetization -0.0100762 augmentation part 200.2223375 magnetization -0.0061068 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.022065 electrons x Angstroem Tr[quadrupol] -14313.527005 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000014 eV added-field ion interaction -1.697212 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64655E-03 rms(broyden)= 0.64581E-03 rms(prec ) = 0.66170E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2683 12.3655 8.0110 5.0554 2.1510 2.1510 2.5053 2.2822 1.8706 1.3881 0.8342 0.8342 1.0047 0.8299 0.8299 0.8457 0.7212 0.7212 0.5699 0.5699 0.5745 0.0499 0.5268 0.4423 0.3873 0.3873 0.3559 0.1663 0.1766 0.1720 0.1975 0.3281 0.3206 0.3052 0.2904 0.2754 0.2631 0.2631 0.2515 0.2460 0.2425 0.2370 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.95511102 Ewald energy TEWEN = 355056.16691907 -Hartree energ DENC = -404940.26597644 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.81243998 PAW double counting = 61428.12918394 -59806.63906359 entropy T*S EENTRO = -0.00015087 eigenvalues EBANDS = -2563.44519282 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.33609639 eV energy without entropy = -417.33594552 energy(sigma->0) = -417.33604610 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4160 total energy-change (2. order) :-0.1863371E-03 (-0.9637442E-07) number of electron 674.0000010 magnetization -0.0106695 augmentation part 200.2223148 magnetization -0.0074115 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.021793 electrons x Angstroem Tr[quadrupol] -14313.531691 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000014 eV added-field ion interaction -1.611275 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11417E-02 rms(broyden)= 0.11413E-02 rms(prec ) = 0.15382E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2558 12.3705 7.6884 5.3624 2.1816 2.1816 2.5579 2.2790 1.9755 1.3685 0.8425 0.8425 0.9649 0.9649 0.9014 0.8321 0.7254 0.7254 0.5781 0.5781 0.0473 0.5803 0.5396 0.4429 0.4009 0.4009 0.3912 0.3473 0.1663 0.1766 0.1720 0.1975 0.3228 0.3116 0.2919 0.2852 0.2698 0.2613 0.2374 0.2374 0.2502 0.2448 0.2471 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.04104921 Ewald energy TEWEN = 355056.16691907 -Hartree energ DENC = -404940.37644162 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.81268588 PAW double counting = 61428.10579594 -59806.61602176 entropy T*S EENTRO = -0.00014653 eigenvalues EBANDS = -2563.42075623 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.33628273 eV energy without entropy = -417.33613620 energy(sigma->0) = -417.33623389 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2914 total energy-change (2. order) :-0.7365353E-04 (-0.2354013E-07) number of electron 674.0000010 magnetization -0.0077845 augmentation part 200.2223288 magnetization -0.0045587 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.021538 electrons x Angstroem Tr[quadrupol] -14313.533701 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000014 eV added-field ion interaction -1.528150 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11456E-02 rms(broyden)= 0.11452E-02 rms(prec ) = 0.15487E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2517 12.3654 7.6710 5.5718 2.1636 2.1636 2.5609 2.3135 1.9953 1.4418 1.1968 1.1968 0.8281 0.8281 0.8901 0.7452 0.7452 0.7794 0.5620 0.5620 0.5690 0.5690 0.5367 0.0460 0.4433 0.4032 0.3863 0.3493 0.1663 0.1769 0.1720 0.1974 0.2031 0.3301 0.3120 0.3095 0.2919 0.2735 0.2661 0.2614 0.2372 0.2505 0.2444 0.2465 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.12417431 Ewald energy TEWEN = 355056.16691907 -Hartree energ DENC = -404940.39910416 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.81267447 PAW double counting = 61428.08963966 -59806.60018585 entropy T*S EENTRO = -0.00014692 eigenvalues EBANDS = -2563.48096026 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.33635638 eV energy without entropy = -417.33620946 energy(sigma->0) = -417.33630741 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2783 total energy-change (2. order) :-0.5376089E-04 (-0.1815883E-07) number of electron 674.0000010 magnetization -0.0059379 augmentation part 200.2223042 magnetization -0.0035183 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.021432 electrons x Angstroem Tr[quadrupol] -14313.535472 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000013 eV added-field ion interaction -1.456694 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78912E-03 rms(broyden)= 0.78854E-03 rms(prec ) = 0.10622E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2539 12.4152 7.7406 5.6882 2.1639 2.1639 2.4890 2.4890 1.9682 1.8521 1.2998 1.2998 0.8229 0.8229 0.8773 0.7695 0.7695 0.7645 0.5507 0.5507 0.6046 0.6046 0.5487 0.0463 0.4441 0.4235 0.3801 0.3801 0.3495 0.1662 0.1713 0.1721 0.1756 0.1975 0.3258 0.3120 0.3043 0.2919 0.2729 0.2652 0.2617 0.2371 0.2507 0.2465 0.2436 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.19563042 Ewald energy TEWEN = 355056.16691907 -Hartree energ DENC = -404940.42750532 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.81274965 PAW double counting = 61428.11221232 -59806.62301188 entropy T*S EENTRO = -0.00014910 eigenvalues EBANDS = -2563.52388860 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.33641014 eV energy without entropy = -417.33626104 energy(sigma->0) = -417.33636044 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3275 total energy-change (2. order) :-0.5868726E-04 (-0.4055175E-07) number of electron 674.0000010 magnetization -0.0054016 augmentation part 200.2222692 magnetization -0.0035474 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.021306 electrons x Angstroem Tr[quadrupol] -14313.536432 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000013 eV added-field ion interaction -1.384584 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35025E-03 rms(broyden)= 0.34892E-03 rms(prec ) = 0.40350E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1394 12.1369 4.6623 3.2572 2.4358 2.4358 1.9593 1.9593 1.9941 0.9219 0.9219 1.0870 1.0870 0.8069 0.6439 0.6439 0.7215 0.6779 0.6779 0.6411 0.5834 0.0363 0.4639 0.4103 0.3729 0.3538 0.1661 0.1721 0.1729 0.1977 0.3263 0.3032 0.3032 0.2290 0.2421 0.2445 0.2484 0.2661 0.2661 0.2708 0.2732 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.26774003 Ewald energy TEWEN = 355056.16691907 -Hartree energ DENC = -404940.45206107 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.81280355 PAW double counting = 61428.13070278 -59806.64174529 entropy T*S EENTRO = -0.00015329 eigenvalues EBANDS = -2563.57130794 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.33646883 eV energy without entropy = -417.33631554 energy(sigma->0) = -417.33641773 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3765 total energy-change (2. order) :-0.8170455E-04 (-0.7131549E-07) number of electron 674.0000010 magnetization -0.0039681 augmentation part 200.2222506 magnetization -0.0023438 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.020927 electrons x Angstroem Tr[quadrupol] -14313.540344 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000013 eV added-field ion interaction -1.235080 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32644E-03 rms(broyden)= 0.32504E-03 rms(prec ) = 0.38792E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1529 12.1460 5.0430 3.3752 3.3752 1.8144 1.8144 2.2123 2.0154 0.9141 0.9141 1.0926 1.0926 0.8895 0.6816 0.6816 0.7645 0.7645 0.6647 0.6336 0.0366 0.5581 0.5009 0.5009 0.3974 0.3752 0.3538 0.1661 0.1722 0.1729 0.1977 0.3254 0.3032 0.3032 0.2283 0.2733 0.2646 0.2667 0.2520 0.2405 0.2434 0.2458 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.41724489 Ewald energy TEWEN = 355056.16691907 -Hartree energ DENC = -404940.48212407 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.81281600 PAW double counting = 61428.12813797 -59806.63915157 entropy T*S EENTRO = -0.00015310 eigenvalues EBANDS = -2563.69087305 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.33655053 eV energy without entropy = -417.33639743 energy(sigma->0) = -417.33649950 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3522 total energy-change (2. order) :-0.4046189E-04 (-0.4844336E-07) number of electron 674.0000010 magnetization -0.0035547 augmentation part 200.2222483 magnetization -0.0023594 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.020726 electrons x Angstroem Tr[quadrupol] -14313.541677 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000013 eV added-field ion interaction -1.161361 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22428E-03 rms(broyden)= 0.22224E-03 rms(prec ) = 0.26214E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1604 12.1461 5.5036 3.6332 3.3783 1.8325 1.8325 2.0619 2.1247 0.9176 0.9176 1.1938 1.0696 1.0696 0.6738 0.6738 0.0366 0.7570 0.7346 0.7346 0.5944 0.5944 0.6140 0.5219 0.4007 0.3761 0.1662 0.1722 0.1722 0.1977 0.3585 0.3399 0.3222 0.3030 0.2985 0.2272 0.2738 0.2674 0.2626 0.2521 0.2398 0.2464 0.2445 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.49096372 Ewald energy TEWEN = 355056.16691907 -Hartree energ DENC = -404940.49598733 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.81280405 PAW double counting = 61428.13963641 -59806.65063861 entropy T*S EENTRO = -0.00015443 eigenvalues EBANDS = -2563.75076718 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.33659100 eV energy without entropy = -417.33643656 energy(sigma->0) = -417.33653952 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2979 total energy-change (2. order) :-0.3264323E-04 (-0.2676279E-07) number of electron 674.0000010 magnetization -0.0037699 augmentation part 200.2222539 magnetization -0.0027344 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.020470 electrons x Angstroem Tr[quadrupol] -14313.546509 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000012 eV added-field ion interaction -1.024871 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28290E-03 rms(broyden)= 0.28128E-03 rms(prec ) = 0.37668E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1813 12.1862 5.7706 4.2026 3.3793 1.7546 1.7546 2.1368 2.1368 1.7042 0.9257 0.9257 1.0700 1.0700 0.8763 0.6899 0.6899 0.8106 0.7751 0.0348 0.6194 0.6194 0.6054 0.5563 0.4267 0.4124 0.3751 0.3556 0.1662 0.1738 0.1721 0.1977 0.3245 0.2171 0.3062 0.2993 0.2857 0.2786 0.2672 0.2613 0.2520 0.2397 0.2451 0.2451 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.62745419 Ewald energy TEWEN = 355056.16691907 -Hartree energ DENC = -404940.50535086 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.81277932 PAW double counting = 61428.13819846 -59806.64917696 entropy T*S EENTRO = -0.00015358 eigenvalues EBANDS = -2563.87792660 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.33662364 eV energy without entropy = -417.33647006 energy(sigma->0) = -417.33657245 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2812 total energy-change (2. order) :-0.1918594E-04 (-0.1854583E-07) number of electron 674.0000010 magnetization -0.0035377 augmentation part 200.2222622 magnetization -0.0025157 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.020319 electrons x Angstroem Tr[quadrupol] -14313.547765 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000012 eV added-field ion interaction -0.956683 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15792E-03 rms(broyden)= 0.15501E-03 rms(prec ) = 0.15939E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2097 12.1973 7.0140 4.3258 3.3843 2.2694 2.2694 1.7969 1.7969 1.9234 0.9220 0.9220 1.0803 1.0803 0.9514 0.7999 0.7861 0.6602 0.6602 0.0350 0.6458 0.6458 0.5908 0.5908 0.4261 0.4261 0.4103 0.3696 0.3530 0.1662 0.1731 0.1721 0.1977 0.3198 0.2181 0.3054 0.3009 0.2332 0.2761 0.2684 0.2669 0.2598 0.2418 0.2459 0.2491 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.69564294 Ewald energy TEWEN = 355056.16691907 -Hartree energ DENC = -404940.49093917 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.81267762 PAW double counting = 61428.13917600 -59806.65009438 entropy T*S EENTRO = -0.00015419 eigenvalues EBANDS = -2563.96050402 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.33664283 eV energy without entropy = -417.33648864 energy(sigma->0) = -417.33659143 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2727 total energy-change (2. order) :-0.1616337E-04 (-0.1666239E-07) number of electron 674.0000010 magnetization -0.0017549 augmentation part 200.2222672 magnetization -0.0008598 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.020188 electrons x Angstroem Tr[quadrupol] -14313.552876 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000012 eV added-field ion interaction -0.830061 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14888E-03 rms(broyden)= 0.14580E-03 rms(prec ) = 0.15427E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2538 12.0834 6.7914 4.8834 4.1632 2.4235 1.9914 1.8939 1.3671 1.3671 1.0043 0.8962 0.8962 0.7993 0.6517 0.6517 0.7061 0.6404 0.6404 0.0323 0.5555 0.4377 0.4377 0.3966 0.1662 0.1725 0.1721 0.3631 0.3397 0.3211 0.3211 0.3102 0.2274 0.2274 0.2829 0.2706 0.2706 0.2583 0.2428 0.2488 0.2462 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.82226455 Ewald energy TEWEN = 355056.16691907 -Hartree energ DENC = -404940.49107119 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.81265241 PAW double counting = 61428.13526171 -59806.64609435 entropy T*S EENTRO = -0.00015431 eigenvalues EBANDS = -2564.08707019 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.33665899 eV energy without entropy = -417.33650468 energy(sigma->0) = -417.33660755 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2462 total energy-change (2. order) :-0.5934518E-05 (-0.8487833E-08) number of electron 674.0000010 magnetization -0.0017549 augmentation part 200.2222672 magnetization -0.0008598 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.020117 electrons x Angstroem Tr[quadrupol] -14313.558588 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000012 eV added-field ion interaction -0.707106 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.94521985 Ewald energy TEWEN = 355056.16691907 -Hartree energ DENC = -404940.49511533 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.81268545 PAW double counting = 61428.14153916 -59806.65229596 entropy T*S EENTRO = -0.00015378 eigenvalues EBANDS = -2564.20609669 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.33666492 eV energy without entropy = -417.33651115 energy(sigma->0) = -417.33661366 -------------------------------------------------------------------------------------------------------- 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 -73.9027 2 -73.8935 3 -73.8998 4 -73.9038 5 -73.8978 6 -73.8893 7 -73.8937 8 -73.8914 9 -73.9100 10 -73.8940 11 -73.9047 12 -73.8889 13 -73.9035 14 -73.9092 15 -73.9057 16 -73.8997 17 -74.4226 18 -74.4270 19 -74.4075 20 -74.4142 21 -74.4176 22 -74.4171 23 -74.4039 24 -74.4273 25 -74.4091 26 -74.4120 27 -74.4188 28 -74.4159 29 -74.4245 30 -74.4280 31 -74.4250 32 -74.4131 33 -74.4238 34 -74.4117 35 -74.4403 36 -74.4236 37 -74.4221 38 -74.4142 39 -74.4156 40 -74.4269 41 -74.4073 42 -74.4061 43 -74.4125 44 -74.4035 45 -74.4014 46 -74.4172 47 -74.4676 48 -74.4096 49 -73.8830 50 -73.9111 51 -73.9390 52 -73.9281 53 -74.0924 54 -73.8732 55 -73.9077 56 -73.9221 57 -73.9216 58 -73.9003 59 -73.9191 60 -73.9008 61 -73.9183 62 -73.9139 63 -73.8852 64 -73.9226 65 -40.1164 66 -40.2159 67 -39.6915 68 -40.4103 69 -76.6309 70 -76.8655 71 -76.6566 72 -75.7995 73 -95.0458 E-fermi : -0.2511 XC(G=0): -5.1203 alpha+bet : -5.3849 Fermi energy: -0.2511190701 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.1227 1.00000 2 -21.2507 1.00000 3 -20.6623 1.00000 4 -20.4381 1.00000 5 -12.5949 1.00000 6 -9.8545 1.00000 7 -9.7863 1.00000 8 -9.1006 1.00000 9 -8.4978 1.00000 10 -8.0206 1.00000 11 -8.0129 1.00000 12 -8.0101 1.00000 13 -8.0077 1.00000 14 -8.0035 1.00000 15 -8.0006 1.00000 16 -7.4455 1.00000 17 -7.3306 1.00000 18 -7.2186 1.00000 19 -7.0863 1.00000 20 -7.0802 1.00000 21 -7.0757 1.00000 22 -6.9838 1.00000 23 -6.9377 1.00000 24 -6.9350 1.00000 25 -6.9337 1.00000 26 -6.9252 1.00000 27 -6.9198 1.00000 28 -6.9192 1.00000 29 -6.9160 1.00000 30 -6.9085 1.00000 31 -6.7423 1.00000 32 -6.4906 1.00000 33 -6.4760 1.00000 34 -6.4729 1.00000 35 -6.3869 1.00000 36 -6.1796 1.00000 37 -6.1784 1.00000 38 -6.1756 1.00000 39 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7.4065 0.00000 446 7.4382 0.00000 447 7.4827 0.00000 448 7.5154 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -23.1227 1.00000 2 -21.2507 1.00000 3 -20.6621 1.00000 4 -20.4380 1.00000 5 -12.5949 1.00000 6 -9.7924 1.00000 7 -9.6048 1.00000 8 -9.1010 1.00000 9 -8.9260 1.00000 10 -8.3170 1.00000 11 -8.3136 1.00000 12 -8.2580 1.00000 13 -7.6287 1.00000 14 -7.4277 1.00000 15 -7.4233 1.00000 16 -7.3247 1.00000 17 -7.2927 1.00000 18 -7.1196 1.00000 19 -7.0966 1.00000 20 -7.0891 1.00000 21 -7.0834 1.00000 22 -7.0586 1.00000 23 -6.9110 1.00000 24 -6.9074 1.00000 25 -6.8548 1.00000 26 -6.7816 1.00000 27 -6.7497 1.00000 28 -6.7431 1.00000 29 -6.7141 1.00000 30 -6.6847 1.00000 31 -6.6826 1.00000 32 -6.5991 1.00000 33 -6.5835 1.00000 34 -6.5633 1.00000 35 -6.4854 1.00000 36 -6.4697 1.00000 37 -6.4621 1.00000 38 -6.3774 1.00000 39 -6.3542 1.00000 40 -6.3507 1.00000 41 -6.3334 1.00000 42 -6.3210 1.00000 43 -6.2898 1.00000 44 -6.2169 1.00000 45 -6.2078 1.00000 46 -6.1849 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-0.000 0.000 0.000 -0.000 0.000 0.000 0.000 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | Specifying the vdW parameters | | VDW_A1 = 0.429 | | VDW_A2 = 4.441 | | VDW_S8 = 0.787 | | in the INCAR file will overwrite the defaults for pbe. Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.76351 E6 (eV) : -19.9716 E8 (eV) : -17.7919 % 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 390465.35618390183.50127************ -203.18094 -193.38528 -0.34097 Hartree400764.81837400498.32726************ -156.95836 -174.29063 28.49426 E(xc) -2991.37908 -2991.21842 -3009.37852 -0.18303 -0.10189 -0.17423 Local ************************809767.14522 349.48559 373.58461 -34.39940 n-local 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-0.000420 8.22147 1.56022 0.03396 0.002412 0.002278 0.003224 6.83706 3.96075 0.03993 0.006747 0.000440 -0.007527 5.44978 1.55956 0.03545 0.002489 0.000115 -0.010950 4.06408 3.95978 0.03501 0.001374 0.003261 -0.022434 12.37799 7.15862 2.32739 -0.002014 0.003040 -0.004234 10.99049 4.75744 2.33145 -0.008102 -0.002298 0.006275 9.60564 7.16104 2.32982 0.005609 0.004106 -0.005438 13.76497 4.75840 2.32333 -0.005490 0.003666 -0.024818 10.99252 9.55855 2.33064 -0.001759 -0.005822 0.001161 4.06422 2.35693 2.32643 -0.001869 -0.009146 -0.021842 8.22300 9.55947 2.32377 0.006067 -0.012724 0.018239 12.38036 2.35540 2.33030 -0.016643 -0.021773 -0.020880 8.21962 4.76055 2.33568 0.009235 -0.003963 -0.004783 6.83306 7.15676 2.33770 0.001940 -0.003021 0.008808 5.44999 4.75823 2.33185 0.001938 -0.001453 -0.018995 15.15371 7.15596 2.33498 -0.001323 -0.001308 0.004513 9.60906 2.35632 2.32872 0.001635 -0.013049 0.009308 13.76417 9.55851 2.33190 -0.001528 -0.002346 0.007528 6.83456 2.35832 2.33292 0.013565 -0.010544 -0.007117 16.53748 9.54795 2.34403 0.002405 -0.006684 0.015882 5.45636 3.14993 4.58594 -0.013869 -0.022728 -0.057422 4.05792 5.54901 4.57481 -0.005698 -0.020936 -0.056135 2.66765 3.14749 4.57592 -0.025366 -0.016154 -0.061149 12.37120 5.54794 4.57853 -0.005062 -0.008069 -0.026603 6.83961 0.75529 4.58934 -0.000081 -0.010739 -0.018511 10.99195 7.95100 4.58680 0.001611 -0.000935 -0.017977 4.06246 0.75151 4.58495 -0.006040 -0.000845 -0.014831 13.76397 7.95923 4.58478 -0.002676 -0.005694 -0.014673 9.60406 5.54797 4.59448 0.017185 -0.008331 -0.035873 8.23032 3.15101 4.59159 0.014895 -0.012561 -0.027136 6.83664 5.55010 4.59528 -0.021441 -0.025676 -0.054831 10.98715 3.15111 4.59399 -0.007823 -0.022514 -0.015168 8.22182 7.95340 4.58820 -0.004834 0.017982 -0.032525 1.28713 0.74935 4.58608 -0.002238 -0.026621 0.002143 5.45054 7.93491 4.62241 -0.004515 -0.009080 -0.011821 9.60858 0.75145 4.59068 0.005511 -0.015758 0.000215 6.85018 3.91914 6.88231 -0.007185 -0.028232 -0.029653 5.45114 1.53523 6.88546 -0.018665 -0.022943 0.009261 4.03497 3.90410 6.82745 -0.012105 -0.009432 -0.025367 8.22124 1.54238 6.90054 0.007674 -0.013196 0.017128 5.44333 6.32404 6.88103 0.001935 -0.023273 0.043751 15.14074 8.75451 6.89207 -0.007245 -0.022517 0.034289 13.73501 6.35258 6.84749 -0.003879 -0.018563 -0.010911 12.37223 8.75130 6.88394 -0.005771 -0.017194 0.022760 2.67007 1.53265 6.88324 -0.019985 -0.017873 0.003781 12.36431 3.94195 6.88637 -0.006825 -0.010420 -0.001613 10.98789 1.54405 6.88782 0.000379 -0.015506 0.038567 9.60659 3.93864 6.91948 -0.011145 -0.009038 0.027830 9.60480 8.74090 6.88310 0.003506 0.003039 0.022679 8.22841 6.34277 6.88332 0.010861 0.033674 -0.108676 6.84182 8.75033 6.88912 -0.015650 -0.003928 0.043391 10.98526 6.34244 6.88623 -0.003099 0.006056 0.020644 8.56835 3.24308 9.46619 -0.219523 0.247446 0.430563 8.12154 5.38330 8.97613 -0.010955 -0.460305 -0.679523 5.49484 4.83976 9.53271 -0.059085 0.211430 0.156612 4.91991 6.30661 9.51582 -0.081015 -0.234766 0.127967 8.03969 5.74259 9.88846 -0.012214 0.168454 1.793271 4.87676 5.45048 9.03848 0.129087 0.464409 0.337368 8.48126 3.29878 10.46444 0.587101 0.077756 -0.026732 6.32577 4.28184 11.05676 0.214740 0.543087 0.136907 7.76181 4.62767 11.10678 -0.426132 -0.622812 -1.837742 ----------------------------------------------------------------------------------- total drift: -0.000296 0.000102 -0.000556 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.1001719862 eV energy without entropy= -455.1000182080 energy(sigma->0) = -455.10012073 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.375 0.214 7.202 7.791 2 0.375 0.214 7.202 7.791 3 0.375 0.214 7.202 7.791 4 0.375 0.214 7.202 7.791 5 0.375 0.214 7.203 7.792 6 0.376 0.213 7.203 7.792 7 0.375 0.213 7.203 7.792 8 0.374 0.213 7.203 7.791 9 0.375 0.214 7.201 7.791 10 0.374 0.213 7.203 7.791 11 0.375 0.214 7.202 7.791 12 0.375 0.213 7.203 7.791 13 0.375 0.213 7.202 7.791 14 0.375 0.214 7.202 7.791 15 0.375 0.214 7.202 7.791 16 0.375 0.214 7.203 7.792 17 0.365 0.273 7.197 7.835 18 0.365 0.273 7.196 7.834 19 0.365 0.272 7.198 7.836 20 0.365 0.274 7.199 7.838 21 0.365 0.273 7.197 7.836 22 0.365 0.273 7.198 7.836 23 0.365 0.273 7.199 7.836 24 0.366 0.273 7.196 7.835 25 0.365 0.273 7.198 7.836 26 0.365 0.273 7.198 7.835 27 0.366 0.274 7.198 7.837 28 0.365 0.273 7.198 7.836 29 0.365 0.272 7.196 7.833 30 0.366 0.273 7.196 7.835 31 0.366 0.273 7.197 7.836 32 0.365 0.272 7.198 7.835 33 0.366 0.274 7.198 7.838 34 0.366 0.275 7.200 7.842 35 0.367 0.276 7.196 7.838 36 0.366 0.274 7.198 7.838 37 0.365 0.273 7.198 7.836 38 0.365 0.272 7.198 7.835 39 0.365 0.272 7.198 7.835 40 0.366 0.274 7.197 7.837 41 0.365 0.273 7.199 7.837 42 0.365 0.273 7.199 7.837 43 0.366 0.274 7.198 7.839 44 0.365 0.273 7.200 7.838 45 0.365 0.272 7.201 7.838 46 0.365 0.273 7.198 7.836 47 0.366 0.275 7.188 7.830 48 0.365 0.273 7.199 7.837 49 0.376 0.216 7.219 7.811 50 0.376 0.215 7.203 7.794 51 0.371 0.214 7.217 7.802 52 0.377 0.218 7.200 7.796 53 0.357 0.226 7.192 7.775 54 0.374 0.213 7.208 7.795 55 0.375 0.213 7.212 7.800 56 0.376 0.216 7.201 7.793 57 0.376 0.216 7.201 7.793 58 0.375 0.214 7.204 7.794 59 0.376 0.216 7.201 7.793 60 0.377 0.219 7.206 7.801 61 0.376 0.215 7.202 7.793 62 0.378 0.220 7.215 7.814 63 0.374 0.213 7.207 7.793 64 0.376 0.216 7.202 7.793 65 1.116 0.600 0.324 2.041 66 1.159 0.683 0.348 2.190 67 1.127 0.652 0.335 2.114 68 1.165 0.616 0.346 2.127 69 0.150 0.633 0.000 0.784 70 0.147 0.639 0.000 0.786 71 0.149 0.635 0.000 0.784 72 0.153 0.627 0.000 0.780 73 0.524 0.662 0.094 1.280 -------------------------------------------------- tot 29.38 21.37 462.30 513.05 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): 5923.662 User time (sec): 4732.638 System time (sec): 1191.024 Elapsed time (sec): 5929.627 Maximum memory used (kb): 206184. Average memory used (kb): N/A Minor page faults: 576000 Major page faults: 7 Voluntary context switches: 3324