vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/ build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.19 15:05:10 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.660 0.662 0.001- 3 2.77 7 2.77 2 2.77 10 2.77 11 2.77 5 2.77 17 2.80 19 2.80 18 2.80 2 0.410 0.913 0.001- 11 2.77 15 2.77 1 2.77 3 2.77 4 2.77 8 2.77 23 2.80 21 2.80 19 2.80 3 0.410 0.662 0.001- 1 2.77 7 2.77 2 2.77 14 2.77 12 2.77 4 2.77 19 2.80 25 2.80 26 2.80 4 0.160 0.913 0.001- 6 2.77 8 2.77 9 2.77 2 2.77 12 2.77 3 2.77 23 2.79 32 2.80 26 2.81 5 0.910 0.412 0.001- 7 2.77 8 2.77 6 2.77 16 2.77 1 2.77 10 2.77 20 2.80 18 2.80 24 2.80 6 0.910 0.162 0.001- 8 2.77 5 2.77 4 2.77 9 2.77 7 2.77 13 2.77 29 2.80 24 2.80 32 2.82 7 0.660 0.412 0.001- 5 2.77 1 2.77 3 2.77 14 2.77 6 2.77 13 2.77 18 2.80 29 2.80 25 2.81 8 0.160 0.163 0.001- 6 2.77 5 2.77 16 2.77 4 2.77 2 2.77 15 2.77 23 2.80 24 2.80 22 2.80 9 0.910 0.913 0.001- 6 2.77 13 2.77 4 2.77 12 2.77 10 2.77 11 2.77 30 2.80 32 2.80 28 2.80 10 0.910 0.663 0.001- 1 2.77 11 2.77 9 2.77 5 2.77 12 2.77 16 2.77 17 2.80 20 2.80 28 2.80 11 0.660 0.913 0.001- 2 2.77 15 2.77 10 2.77 13 2.77 1 2.77 9 2.77 21 2.80 30 2.80 17 2.80 12 0.160 0.662 0.001- 14 2.77 4 2.77 16 2.77 3 2.77 9 2.77 10 2.77 28 2.80 26 2.80 27 2.80 13 0.660 0.162 0.001- 9 2.77 14 2.77 11 2.77 15 2.77 6 2.77 7 2.77 29 2.80 30 2.80 31 2.80 14 0.410 0.412 0.001- 13 2.77 7 2.77 12 2.77 3 2.77 15 2.77 16 2.77 25 2.80 31 2.80 27 2.80 15 0.410 0.162 0.001- 11 2.77 2 2.77 16 2.77 13 2.77 14 2.77 8 2.77 22 2.80 31 2.80 21 2.80 16 0.160 0.412 0.001- 8 2.77 15 2.77 5 2.77 12 2.77 14 2.77 10 2.77 20 2.80 22 2.80 27 2.80 17 0.744 0.746 0.080- 40 2.76 38 2.76 36 2.77 30 2.77 21 2.77 18 2.77 20 2.77 19 2.77 28 2.77 10 2.80 1 2.80 11 2.80 18 0.744 0.496 0.080- 36 2.75 41 2.77 29 2.77 17 2.77 44 2.77 24 2.77 25 2.77 19 2.77 20 2.77 5 2.80 7 2.80 1 2.80 19 0.493 0.746 0.080- 38 2.76 45 2.76 23 2.77 21 2.77 25 2.77 17 2.77 26 2.77 18 2.77 41 2.78 3 2.80 1 2.80 2 2.80 20 0.994 0.496 0.080- 34 2.76 36 2.76 28 2.77 35 2.77 27 2.77 22 2.77 24 2.77 17 2.77 18 2.77 16 2.80 5 2.80 10 2.80 21 0.494 0.996 0.080- 39 2.76 37 2.77 38 2.77 23 2.77 19 2.77 22 2.77 30 2.77 17 2.77 31 2.77 11 2.80 15 2.80 2 2.80 22 0.244 0.246 0.080- 35 2.76 39 2.77 31 2.77 24 2.77 33 2.77 23 2.77 20 2.77 27 2.77 21 2.77 15 2.80 16 2.80 8 2.80 23 0.244 0.996 0.080- 39 2.76 46 2.77 24 2.77 19 2.77 21 2.77 22 2.77 32 2.77 45 2.77 26 2.78 4 2.79 2 2.80 8 2.80 24 0.994 0.246 0.080- 35 2.75 46 2.76 22 2.77 23 2.77 44 2.77 20 2.77 18 2.77 29 2.77 32 2.78 5 2.80 6 2.80 8 2.80 25 0.493 0.496 0.080- 41 2.76 43 2.77 26 2.77 42 2.77 27 2.77 19 2.77 31 2.77 18 2.77 29 2.78 14 2.80 3 2.80 7 2.81 26 0.244 0.745 0.081- 45 2.76 32 2.76 28 2.77 25 2.77 27 2.77 43 2.77 19 2.77 47 2.78 23 2.78 12 2.80 3 2.80 4 2.81 27 0.244 0.496 0.080- 34 2.75 28 2.77 33 2.77 43 2.77 26 2.77 20 2.77 25 2.77 31 2.77 22 2.77 14 2.80 16 2.80 12 2.80 28 0.994 0.745 0.080- 34 2.76 40 2.76 27 2.77 26 2.77 32 2.77 20 2.77 17 2.77 30 2.78 47 2.78 12 2.80 9 2.80 10 2.80 29 0.744 0.246 0.080- 42 2.77 44 2.77 48 2.77 18 2.77 30 2.77 24 2.77 31 2.78 25 2.78 32 2.78 6 2.80 13 2.80 7 2.80 30 0.744 0.995 0.080- 40 2.76 37 2.76 48 2.76 17 2.77 21 2.77 32 2.77 29 2.77 31 2.78 28 2.78 9 2.80 11 2.80 13 2.80 31 0.493 0.246 0.080- 33 2.76 37 2.77 22 2.77 42 2.77 27 2.77 21 2.77 25 2.77 30 2.78 29 2.78 14 2.80 15 2.80 13 2.80 32 0.994 0.995 0.081- 46 2.75 48 2.76 26 2.76 28 2.77 23 2.77 30 2.77 29 2.78 24 2.78 47 2.79 9 2.80 4 2.80 6 2.82 33 0.328 0.328 0.158- 31 2.76 51 2.76 27 2.77 37 2.77 43 2.77 22 2.77 42 2.77 34 2.77 39 2.78 35 2.78 49 2.79 50 2.80 34 0.077 0.578 0.158- 27 2.75 20 2.76 28 2.76 47 2.76 35 2.77 36 2.77 33 2.77 40 2.78 43 2.78 55 2.79 51 2.79 53 2.80 35 0.077 0.328 0.158- 51 2.74 24 2.75 22 2.76 20 2.77 46 2.77 36 2.77 34 2.77 39 2.77 44 2.77 33 2.78 58 2.80 57 2.81 36 0.827 0.578 0.158- 18 2.75 20 2.76 17 2.77 55 2.77 44 2.77 41 2.77 35 2.77 38 2.77 34 2.77 40 2.78 64 2.80 58 2.81 37 0.578 0.079 0.158- 30 2.76 31 2.77 21 2.77 48 2.77 33 2.77 40 2.77 42 2.77 39 2.78 38 2.78 50 2.79 56 2.80 52 2.81 38 0.577 0.828 0.158- 19 2.76 17 2.76 21 2.77 45 2.77 36 2.77 40 2.77 39 2.77 41 2.78 37 2.78 61 2.79 56 2.79 64 2.80 39 0.327 0.078 0.158- 21 2.76 23 2.76 22 2.77 45 2.77 35 2.77 38 2.77 46 2.77 33 2.78 37 2.78 50 2.80 57 2.80 61 2.81 40 0.827 0.829 0.158- 28 2.76 30 2.76 17 2.76 37 2.77 48 2.77 38 2.77 47 2.77 34 2.78 55 2.78 36 2.78 54 2.80 56 2.80 41 0.577 0.578 0.158- 25 2.76 42 2.76 44 2.77 18 2.77 36 2.77 43 2.77 38 2.78 45 2.78 19 2.78 64 2.79 62 2.79 60 2.83 42 0.578 0.328 0.158- 44 2.76 41 2.76 29 2.77 48 2.77 31 2.77 25 2.77 37 2.77 33 2.77 43 2.77 49 2.78 52 2.81 60 2.82 43 0.327 0.578 0.158- 47 2.76 25 2.77 27 2.77 33 2.77 41 2.77 26 2.77 45 2.77 42 2.77 34 2.78 53 2.79 62 2.80 49 2.81 44 0.827 0.328 0.158- 42 2.76 41 2.77 29 2.77 36 2.77 48 2.77 24 2.77 46 2.77 35 2.77 18 2.77 58 2.79 59 2.80 60 2.82 45 0.327 0.828 0.158- 26 2.76 19 2.76 39 2.77 38 2.77 47 2.77 46 2.77 43 2.77 23 2.77 41 2.78 61 2.79 63 2.79 62 2.81 46 0.077 0.078 0.158- 32 2.75 24 2.76 48 2.77 23 2.77 35 2.77 44 2.77 45 2.77 39 2.77 47 2.78 57 2.79 59 2.80 63 2.80 47 0.078 0.827 0.159- 43 2.76 34 2.76 45 2.77 40 2.77 26 2.78 53 2.78 28 2.78 63 2.78 46 2.78 54 2.79 48 2.79 32 2.79 48 0.827 0.078 0.158- 32 2.76 30 2.76 42 2.77 46 2.77 37 2.77 44 2.77 40 2.77 29 2.77 47 2.79 59 2.79 54 2.80 52 2.81 49 0.414 0.409 0.237- 52 2.74 60 2.75 50 2.77 62 2.78 42 2.78 53 2.79 33 2.79 43 2.81 51 2.81 50 0.412 0.160 0.237- 56 2.76 51 2.76 49 2.77 52 2.77 61 2.77 57 2.78 37 2.79 39 2.80 33 2.80 51 0.161 0.407 0.235- 57 2.74 35 2.74 58 2.76 50 2.76 33 2.76 34 2.79 53 2.80 55 2.81 49 2.81 52 0.661 0.161 0.238- 49 2.74 54 2.76 60 2.77 59 2.77 50 2.77 56 2.77 37 2.81 48 2.81 42 2.81 53 0.161 0.659 0.237- 68 2.64 47 2.78 62 2.79 43 2.79 49 2.79 55 2.79 54 2.79 51 2.80 63 2.80 34 2.80 54 0.910 0.912 0.237- 52 2.76 59 2.77 56 2.77 55 2.78 47 2.79 63 2.79 53 2.79 40 2.80 48 2.80 55 0.908 0.662 0.236- 64 2.75 56 2.76 36 2.77 58 2.77 40 2.78 54 2.78 34 2.79 53 2.79 51 2.81 56 0.660 0.911 0.237- 50 2.76 55 2.76 61 2.77 54 2.77 52 2.77 64 2.78 38 2.79 40 2.80 37 2.80 57 0.161 0.160 0.237- 51 2.74 63 2.75 61 2.77 59 2.77 50 2.78 58 2.78 46 2.79 39 2.80 35 2.81 58 0.910 0.411 0.237- 51 2.76 60 2.76 59 2.77 64 2.77 55 2.77 57 2.78 44 2.79 35 2.80 36 2.81 59 0.911 0.161 0.237- 60 2.76 58 2.77 54 2.77 52 2.77 57 2.77 63 2.77 48 2.79 44 2.80 46 2.80 60 0.661 0.410 0.238- 49 2.75 58 2.76 59 2.76 52 2.77 62 2.77 64 2.77 42 2.82 44 2.82 41 2.83 61 0.411 0.910 0.237- 63 2.76 62 2.77 56 2.77 64 2.77 57 2.77 50 2.77 45 2.79 38 2.79 39 2.81 62 0.412 0.660 0.237- 66 2.26 64 2.76 61 2.77 60 2.77 63 2.78 49 2.78 53 2.79 41 2.79 43 2.80 45 2.81 63 0.161 0.911 0.237- 57 2.75 61 2.76 59 2.77 62 2.78 47 2.78 54 2.79 45 2.79 53 2.80 46 2.80 64 0.661 0.661 0.237- 55 2.75 62 2.76 58 2.77 61 2.77 60 2.77 56 2.78 41 2.79 36 2.80 38 2.80 65 0.602 0.340 0.327- 71 0.99 66 2.23 66 0.453 0.561 0.308- 69 1.03 65 2.23 62 2.26 67 0.245 0.504 0.327- 70 0.99 68 1.56 68 0.118 0.655 0.326- 70 0.97 67 1.56 53 2.64 69 0.427 0.596 0.341- 66 1.03 70 0.156 0.565 0.311- 68 0.97 67 0.99 71 0.598 0.343 0.361- 65 0.99 72 0.342 0.450 0.382- 73 0.458 0.479 0.380- IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6659 direct lattice vectors reciprocal lattice vectors 11.086898730 0.000000000 0.000000000 0.090196549 -0.052074996 0.000000000 5.543448940 9.601536190 0.000000000 0.000000000 0.104150001 0.000000000 0.000000000 0.000000000 29.052412550 0.000000000 0.000000000 0.034420549 length of vectors 11.086898730 11.086898726 29.052412550 0.104150001 0.104150001 0.034420549 position of ions in fractional coordinates (direct lattice) 0.660186200 0.662481080 0.001158360 0.410297660 0.912537710 0.001057610 0.410377060 0.662490770 0.001290010 0.160252580 0.912530350 0.001284530 0.910263730 0.412380760 0.001232830 0.910351620 0.162440890 0.001181900 0.660345240 0.412493850 0.001167260 0.160144080 0.162529220 0.001025470 0.910302760 0.912524390 0.001386350 0.910149820 0.662527320 0.001216470 0.660141530 0.912515670 0.001221900 0.160342490 0.662427410 0.001226540 0.660315840 0.162437930 0.001172170 0.410372530 0.412451850 0.001356210 0.410311460 0.162408620 0.001253420 0.160315360 0.412374740 0.001248520 0.743683630 0.745546810 0.080234240 0.743660660 0.495519890 0.080297690 0.493468760 0.745820450 0.080307930 0.993887580 0.495598630 0.080204910 0.493649760 0.995566170 0.080314560 0.243759560 0.245633330 0.080265630 0.243766420 0.995720790 0.080072140 0.994016940 0.245544220 0.080343290 0.493278590 0.495852970 0.080464150 0.243562220 0.745329880 0.080507540 0.243606470 0.495635470 0.080469190 0.994169740 0.745156330 0.080459710 0.743835900 0.245535780 0.080229120 0.743715030 0.995478710 0.080326260 0.493368060 0.245734160 0.080394890 0.994274800 0.994588270 0.080640430 0.327788560 0.328338180 0.158050700 0.077066790 0.578050500 0.157656340 0.077062740 0.328120990 0.157774960 0.827047600 0.577909580 0.157683930 0.577519620 0.078695650 0.157954220 0.577310840 0.828109710 0.157881910 0.327275700 0.078252500 0.157816370 0.827037880 0.828811930 0.157817600 0.577420540 0.577711800 0.158123360 0.577956160 0.328279930 0.158030960 0.327375460 0.578273810 0.158272510 0.826887010 0.328339830 0.158115580 0.327303100 0.828436970 0.157890040 0.076970040 0.078293820 0.157804220 0.078332080 0.826569640 0.158948780 0.827255040 0.078475740 0.157961860 0.413635960 0.408581870 0.236983400 0.411591700 0.160034990 0.236859850 0.160738840 0.407209080 0.235435130 0.661028100 0.160845360 0.237520560 0.161203890 0.659192580 0.236970280 0.909729390 0.911909200 0.237000020 0.908117520 0.661703050 0.235811800 0.660310620 0.911342530 0.236843010 0.161047650 0.159932580 0.236831080 0.910082350 0.410581190 0.236917030 0.910719450 0.160861650 0.236926350 0.661277050 0.410166830 0.238091140 0.411112290 0.910382590 0.236837510 0.411975490 0.660454670 0.237230350 0.161416930 0.911375370 0.236938040 0.660691050 0.660534740 0.236922050 0.602150870 0.340227180 0.326617410 0.453479230 0.560919190 0.307643780 0.245216500 0.504159850 0.327036550 0.118366120 0.654979400 0.326200920 0.426852780 0.595700210 0.340908530 0.155535360 0.564944550 0.311097950 0.598250490 0.343250500 0.360503780 0.341851400 0.449881710 0.382413680 0.457999900 0.478663540 0.380446640 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) 0.66018620 0.66248108 0.00115836 0.41029766 0.91253771 0.00105761 0.41037706 0.66249077 0.00129001 0.16025258 0.91253035 0.00128453 0.91026373 0.41238076 0.00123283 0.91035162 0.16244089 0.00118190 0.66034524 0.41249385 0.00116726 0.16014408 0.16252922 0.00102547 0.91030276 0.91252439 0.00138635 0.91014982 0.66252732 0.00121647 0.66014153 0.91251567 0.00122190 0.16034249 0.66242741 0.00122654 0.66031584 0.16243793 0.00117217 0.41037253 0.41245185 0.00135621 0.41031146 0.16240862 0.00125342 0.16031536 0.41237474 0.00124852 0.74368363 0.74554681 0.08023424 0.74366066 0.49551989 0.08029769 0.49346876 0.74582045 0.08030793 0.99388758 0.49559863 0.08020491 0.49364976 0.99556617 0.08031456 0.24375956 0.24563333 0.08026563 0.24376642 0.99572079 0.08007214 0.99401694 0.24554422 0.08034329 0.49327859 0.49585297 0.08046415 0.24356222 0.74532988 0.08050754 0.24360647 0.49563547 0.08046919 0.99416974 0.74515633 0.08045971 0.74383590 0.24553578 0.08022912 0.74371503 0.99547871 0.08032626 0.49336806 0.24573416 0.08039489 0.99427480 0.99458827 0.08064043 0.32778856 0.32833818 0.15805070 0.07706679 0.57805050 0.15765634 0.07706274 0.32812099 0.15777496 0.82704760 0.57790958 0.15768393 0.57751962 0.07869565 0.15795422 0.57731084 0.82810971 0.15788191 0.32727570 0.07825250 0.15781637 0.82703788 0.82881193 0.15781760 0.57742054 0.57771180 0.15812336 0.57795616 0.32827993 0.15803096 0.32737546 0.57827381 0.15827251 0.82688701 0.32833983 0.15811558 0.32730310 0.82843697 0.15789004 0.07697004 0.07829382 0.15780422 0.07833208 0.82656964 0.15894878 0.82725504 0.07847574 0.15796186 0.41363596 0.40858187 0.23698340 0.41159170 0.16003499 0.23685985 0.16073884 0.40720908 0.23543513 0.66102810 0.16084536 0.23752056 0.16120389 0.65919258 0.23697028 0.90972939 0.91190920 0.23700002 0.90811752 0.66170305 0.23581180 0.66031062 0.91134253 0.23684301 0.16104765 0.15993258 0.23683108 0.91008235 0.41058119 0.23691703 0.91071945 0.16086165 0.23692635 0.66127705 0.41016683 0.23809114 0.41111229 0.91038259 0.23683751 0.41197549 0.66045467 0.23723035 0.16141693 0.91137537 0.23693804 0.66069105 0.66053474 0.23692205 0.60215087 0.34022718 0.32661741 0.45347923 0.56091919 0.30764378 0.24521650 0.50415985 0.32703655 0.11836612 0.65497940 0.32620092 0.42685278 0.59570021 0.34090853 0.15553536 0.56494455 0.31109795 0.59825049 0.34325050 0.36050378 0.34185140 0.44988171 0.38241368 0.45799990 0.47866354 0.38044664 position of ions in cartesian coordinates (Angst): 10.99184758 6.36083606 0.03365315 9.60753481 8.76176385 0.03072612 8.22229266 6.36092910 0.03747790 6.83526953 8.76169318 0.03731870 12.37801348 3.95948879 0.03581669 10.99345900 1.55968208 0.03433705 9.60781940 3.96057463 0.03391172 2.67647363 1.56053019 0.02979238 15.15096688 8.76163595 0.04027681 13.76342525 6.36128004 0.03534139 12.37740631 8.76155223 0.03549914 5.44983347 6.36032075 0.03563395 8.22132122 1.55965366 0.03405437 6.83616445 3.96017136 0.03940117 5.44938550 1.55937224 0.03641487 4.06337848 3.95943099 0.03627252 12.37804577 7.15839468 2.33099824 10.99177964 4.75775216 2.33284162 9.60545575 7.16102204 2.33313911 13.76645665 4.75850818 2.33014613 10.99191513 9.55896461 2.33333173 4.06419338 2.35845731 2.33191020 8.22234097 9.56044920 2.32628885 12.38172700 2.35760171 2.33416641 8.21766539 4.76095024 2.33767768 6.83204780 7.15631182 2.33893827 5.44837018 4.75886190 2.33782411 15.15299530 7.15464547 2.33754869 9.60794835 2.35752068 2.33084949 13.76387862 9.55812486 2.33367164 6.83213649 2.35942543 2.33566551 16.53687331 9.54957527 2.34279904 5.45428451 3.15255092 4.59175414 4.05882513 5.55017280 4.58029703 2.67330875 3.15046556 4.58374323 12.37300523 5.54881975 4.58109859 6.83914686 0.75559913 4.58895116 10.99117071 7.95112535 4.58685038 4.06226128 0.75134421 4.58494629 13.76376184 7.95786774 4.58498202 9.60431892 5.54692076 4.59386509 8.22754445 3.15199163 4.59118065 6.83520991 5.55231691 4.59819826 10.98774762 3.15256676 4.59363906 8.22117437 7.95426755 4.58708658 1.28737683 0.75174095 4.58459330 5.45050643 7.93633831 4.61784553 9.60671911 0.75348766 4.58917312 6.85089273 3.92301361 6.88493950 5.45042129 1.53658175 6.88135008 4.03943798 3.90983272 6.83995853 8.22038964 1.54436255 6.90054530 5.44145161 6.32926141 6.88455834 15.14119971 8.75572919 6.88542236 13.73632405 6.35336578 6.85090170 12.37277776 8.75028828 6.88086084 2.67209708 1.53559845 6.88051424 12.36602671 3.94221015 6.88301130 10.98878266 1.54451895 6.88328206 9.60525056 3.93823166 6.91712202 9.60461973 8.74107138 6.88070105 8.22872728 6.34137942 6.89211400 6.84177598 8.75060360 6.88362169 10.98665537 6.34214821 6.88315714 8.56201772 3.26670358 9.48902374 8.13710519 5.38568590 8.93779402 5.51347489 4.84070905 9.50120077 4.94315805 6.28880841 9.47692370 8.03470724 5.71963712 9.90421526 4.85614605 5.42433554 9.03814599 8.53553422 3.29573210 10.47350454 6.28396814 4.31955552 11.11004000 7.73124540 4.59590530 11.05289274 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231 k-point 2 : 0.3333 0.0000 0.0000 plane waves: 56149 k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149 k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149 k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196 maximum and minimum number of plane-waves per node : 3542 3485 maximum number of plane-waves: 56231 maximum index in each direction: IXMAX= 18 IYMAX= 18 IZMAX= 47 IXMIN= -18 IYMIN= -18 IZMIN= -47 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 80 to avoid them WARNING: aliasing errors must be expected set NGY to 80 to avoid them NGZ is ok and might be reduce to 192 parallel 3D FFT for wavefunctions: minimum data exchange during FFTs selected (reduces bandwidth) parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 37 NGY = 37 NGZ = 95 (NGX =144 NGY =144 NGZ =384) gives a total of 130055 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 674.0000000 magnetization 73.0000000 keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for augmentation-charges 4608 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.122 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9008 total energy-change (2. order) : 0.4227991E+04 (-0.2539349E+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] -14312.098192 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.011997 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66433487 Ewald energy TEWEN = 355125.16993987 -Hartree energ DENC = -405611.28687039 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.21698357 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00279102 eigenvalues EBANDS = 2472.42173119 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4227.99146715 eV energy without entropy = 4227.98867613 energy(sigma->0) = 4227.99053681 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11024 total energy-change (2. order) :-0.4333146E+04 (-0.3929739E+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] -14312.098192 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.011997 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66433487 Ewald energy TEWEN = 355125.16993987 -Hartree energ DENC = -405611.28687039 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.21698357 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00017494 eigenvalues EBANDS = -1860.72192506 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -105.15480517 eV energy without entropy = -105.15498011 energy(sigma->0) = -105.15486349 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10224 total energy-change (2. order) :-0.3212113E+03 (-0.3007119E+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] -14312.098192 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.011997 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66433487 Ewald energy TEWEN = 355125.16993987 -Hartree energ DENC = -405611.28687039 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.21698357 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00573732 eigenvalues EBANDS = -2181.93881348 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.36613122 eV energy without entropy = -426.37186854 energy(sigma->0) = -426.36804366 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10992 total energy-change (2. order) :-0.8536401E+01 (-0.8422364E+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] -14312.098192 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.011997 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66433487 Ewald energy TEWEN = 355125.16993987 -Hartree energ DENC = -405611.28687039 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.21698357 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01063359 eigenvalues EBANDS = -2190.48011047 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.90253194 eV energy without entropy = -434.91316553 energy(sigma->0) = -434.90607647 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10944 total energy-change (2. order) :-0.2874507E+00 (-0.2866028E+00) number of electron 674.0000010 magnetization 69.7871799 augmentation part 188.7024090 magnetization 54.6216457 DIPCOR: dipole corrections for dipol direction 3 min pos 232, dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem Tr[quadrupol] -14312.098192 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.011997 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99529E+01 rms(broyden)= 0.99525E+01 rms(prec ) = 0.10020E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66433487 Ewald energy TEWEN = 355125.16993987 -Hartree energ DENC = -405611.28687039 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.21698357 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01072388 eigenvalues EBANDS = -2190.76765148 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.18998266 eV energy without entropy = -435.20070653 energy(sigma->0) = -435.19355728 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9723 total energy-change (2. order) : 0.5687570E+02 (-0.1141707E+02) number of electron 674.0000011 magnetization 66.4623151 augmentation part 198.5142641 magnetization 48.0672675 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 0.117683 electrons x Angstroem Tr[quadrupol] -14302.482463 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000405 eV added-field ion interaction -0.081705 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67820E+01 rms(broyden)= 0.67818E+01 rms(prec ) = 0.69724E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0616 1.0616 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.57022780 Ewald energy TEWEN = 355125.16993987 -Hartree energ DENC = -404871.33802996 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 378.33681916 PAW double counting = 52083.72196451 -50374.90951150 entropy T*S EENTRO = 0.00143033 eigenvalues EBANDS = -2791.81776056 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.31428704 eV energy without entropy = -378.31571737 energy(sigma->0) = -378.31476382 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9937 total energy-change (2. order) :-0.1204963E+03 (-0.1607618E+02) number of electron 674.0000010 magnetization 63.3630532 augmentation part 194.4708348 magnetization 52.6738100 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.940739 electrons x Angstroem Tr[quadrupol] -14325.536556 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.025891 eV added-field ion interaction -18.994622 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90293E+01 rms(broyden)= 0.90291E+01 rms(prec ) = 0.10107E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8808 1.4103 0.3514 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.63182504 Ewald energy TEWEN = 355125.16993987 -Hartree energ DENC = -405680.85908231 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.30547949 PAW double counting = 57225.53593137 -55562.74941241 entropy T*S EENTRO = 0.00178367 eigenvalues EBANDS = -2023.79770488 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -498.81060686 eV energy without entropy = -498.81239053 energy(sigma->0) = -498.81120141 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9922 total energy-change (2. order) : 0.1027428E+03 (-0.6160177E+01) number of electron 674.0000011 magnetization 61.8702162 augmentation part 201.1293578 magnetization 46.7181591 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.809588 electrons x Angstroem Tr[quadrupol] -14314.772262 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.019175 eV added-field ion interaction 16.346538 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44664E+01 rms(broyden)= 0.44662E+01 rms(prec ) = 0.55409E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8861 1.7916 0.5676 0.2992 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.97970109 Ewald energy TEWEN = 355125.16993987 -Hartree energ DENC = -405104.02364054 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.27301808 PAW double counting = 60428.48090379 -58800.56289121 entropy T*S EENTRO = 0.00110157 eigenvalues EBANDS = -2503.33655203 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.06778607 eV energy without entropy = -396.06888764 energy(sigma->0) = -396.06815326 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10226 total energy-change (2. order) :-0.1219128E+03 (-0.4852230E+01) number of electron 674.0000010 magnetization 59.4997360 augmentation part 197.3408310 magnetization 47.2250175 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -3.236709 electrons x Angstroem Tr[quadrupol] -14306.956844 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.306490 eV added-field ion interaction -46.038646 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89235E+01 rms(broyden)= 0.89232E+01 rms(prec ) = 0.12446E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8428 2.1971 0.7456 0.3052 0.1231 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1307.30720159 Ewald energy TEWEN = 355125.16993987 -Hartree energ DENC = -404984.12484544 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.23395602 PAW double counting = 61197.38884419 -59574.44122717 entropy T*S EENTRO = 0.00283447 eigenvalues EBANDS = -2676.46792989 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -517.98059304 eV energy without entropy = -517.98342752 energy(sigma->0) = -517.98153787 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10550 total energy-change (2. order) : 0.1275164E+03 (-0.4342365E+01) number of electron 674.0000011 magnetization 57.9365350 augmentation part 201.4623151 magnetization 40.9441914 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 0.914372 electrons x Angstroem Tr[quadrupol] -14315.149911 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.024460 eV added-field ion interaction 4.821482 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40208E+01 rms(broyden)= 0.40204E+01 rms(prec ) = 0.43966E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7578 2.2898 0.7513 0.3868 0.2548 0.1064 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.44935956 Ewald energy TEWEN = 355125.16993987 -Hartree energ DENC = -405129.54862979 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.15403116 PAW double counting = 62348.93686956 -60736.52616121 entropy T*S EENTRO = 0.00223031 eigenvalues EBANDS = -2448.05243520 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.46416243 eV energy without entropy = -390.46639274 energy(sigma->0) = -390.46490587 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9787 total energy-change (2. order) : 0.1768652E+02 (-0.8205151E+00) number of electron 674.0000011 magnetization 56.9961119 augmentation part 201.4901116 magnetization 40.4067826 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 0.236638 electrons x Angstroem Tr[quadrupol] -14314.436818 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001638 eV added-field ion interaction 0.541751 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17922E+01 rms(broyden)= 0.17922E+01 rms(prec ) = 0.18863E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7268 1.9758 0.8083 0.8083 0.3708 0.2903 0.1075 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.19245013 Ewald energy TEWEN = 355125.16993987 -Hartree energ DENC = -405134.02933238 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.77872202 PAW double counting = 62682.78884378 -61071.74278897 entropy T*S EENTRO = -0.01128208 eigenvalues EBANDS = -2419.87483149 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.77764580 eV energy without entropy = -372.76636372 energy(sigma->0) = -372.77388511 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10185 total energy-change (2. order) :-0.4839828E+01 (-0.4888167E+00) number of electron 674.0000011 magnetization 56.0482533 augmentation part 201.0002964 magnetization 39.4678257 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 -0.040344 electrons x Angstroem Tr[quadrupol] -14313.480037 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000048 eV added-field ion interaction 0.028010 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12369E+01 rms(broyden)= 0.12368E+01 rms(prec ) = 0.13199E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6956 1.9375 0.8496 0.8496 0.5091 0.3078 0.3078 0.1077 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.68029986 Ewald energy TEWEN = 355125.16993987 -Hartree energ DENC = -405134.15614918 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.34141017 PAW double counting = 61981.35643826 -60361.23691456 entropy T*S EENTRO = -0.00376942 eigenvalues EBANDS = -2429.71936175 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.61747342 eV energy without entropy = -377.61370400 energy(sigma->0) = -377.61621695 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10190 total energy-change (2. order) :-0.2937599E+01 (-0.1512589E+00) number of electron 674.0000011 magnetization 53.6841407 augmentation part 200.8230555 magnetization 37.3685540 DIPCOR: dipole corrections for dipol direction 3 min pos 241, dipolmoment 0.000000 0.000000 -0.035398 electrons x Angstroem Tr[quadrupol] -14313.663277 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000037 eV added-field ion interaction 0.235808 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11858E+01 rms(broyden)= 0.11857E+01 rms(prec ) = 0.12533E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7078 1.9738 0.9760 0.9760 0.7243 0.1077 0.3287 0.3287 0.2471 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.88810933 Ewald energy TEWEN = 355125.16993987 -Hartree energ DENC = -405151.47493600 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.18868407 PAW double counting = 61938.82864346 -60317.49789897 entropy T*S EENTRO = -0.00022845 eigenvalues EBANDS = -2414.60801881 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.55507219 eV energy without entropy = -380.55484373 energy(sigma->0) = -380.55499604 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10235 total energy-change (2. order) :-0.3525651E+01 (-0.9678809E-01) number of electron 674.0000011 magnetization 51.3271623 augmentation part 200.5739177 magnetization 35.3216319 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 0.010787 electrons x Angstroem Tr[quadrupol] -14314.873423 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction 0.056879 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10137E+01 rms(broyden)= 0.10137E+01 rms(prec ) = 0.10604E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7354 2.0956 1.0587 1.0587 0.9231 0.5090 0.1077 0.3547 0.2870 0.2243 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.70921380 Ewald energy TEWEN = 355125.16993987 -Hartree energ DENC = -405197.09226576 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.73540153 PAW double counting = 62007.38459331 -60385.48761745 entropy T*S EENTRO = -0.00755669 eigenvalues EBANDS = -2370.44306561 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.08072369 eV energy without entropy = -384.07316700 energy(sigma->0) = -384.07820479 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10271 total energy-change (2. order) :-0.3086892E+01 (-0.6456494E-01) number of electron 674.0000011 magnetization 48.9033748 augmentation part 200.4101375 magnetization 33.0818944 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 0.052790 electrons x Angstroem Tr[quadrupol] -14315.827296 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000082 eV added-field ion interaction 0.278363 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86429E+00 rms(broyden)= 0.86427E+00 rms(prec ) = 0.93021E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7227 2.1508 1.1022 1.1022 1.0037 0.5593 0.1077 0.3719 0.3082 0.3082 0.2132 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.93061901 Ewald energy TEWEN = 355125.16993987 -Hartree energ DENC = -405233.51906294 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.54750995 PAW double counting = 62072.77216902 -60451.12423101 entropy T*S EENTRO = -0.00429589 eigenvalues EBANDS = -2334.89089687 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.16761556 eV energy without entropy = -387.16331967 energy(sigma->0) = -387.16618359 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10612 total energy-change (2. order) :-0.3036818E+01 (-0.6454650E-01) number of electron 674.0000011 magnetization 44.5364633 augmentation part 200.3021429 magnetization 29.1269581 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.052536 electrons x Angstroem Tr[quadrupol] -14316.505862 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000081 eV added-field ion interaction 0.433773 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67028E+00 rms(broyden)= 0.67026E+00 rms(prec ) = 0.70298E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7781 1.9718 1.9718 1.0995 0.8085 0.8085 0.6562 0.1077 0.3494 0.2942 0.2787 0.2130 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.08602954 Ewald energy TEWEN = 355125.16993987 -Hartree energ DENC = -405257.40550323 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.54476151 PAW double counting = 62065.40612233 -60443.86427987 entropy T*S EENTRO = -0.00774394 eigenvalues EBANDS = -2312.08439327 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.20443374 eV energy without entropy = -390.19668981 energy(sigma->0) = -390.20185243 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12077 total energy-change (2. order) :-0.5915582E+01 (-0.2108376E+00) number of electron 674.0000011 magnetization 40.1327599 augmentation part 200.1659767 magnetization 26.0625431 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 -0.013686 electrons x Angstroem Tr[quadrupol] -14317.218825 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000005 eV added-field ion interaction 0.009502 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71463E+00 rms(broyden)= 0.71461E+00 rms(prec ) = 0.76337E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8249 2.4579 2.4579 1.0082 0.8585 0.8585 0.6865 0.1077 0.3436 0.3436 0.3067 0.2572 0.2127 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66183407 Ewald energy TEWEN = 355125.16993987 -Hartree energ DENC = -405280.89634028 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.13571674 PAW double counting = 61900.86885430 -60278.11898096 entropy T*S EENTRO = -0.01152605 eigenvalues EBANDS = -2291.88014664 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.12001563 eV energy without entropy = -396.10848958 energy(sigma->0) = -396.11617361 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12021 total energy-change (2. order) :-0.4484953E+01 (-0.1997309E+00) number of electron 674.0000011 magnetization 37.3202282 augmentation part 200.1187106 magnetization 24.8219882 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.078610 electrons x Angstroem Tr[quadrupol] -14317.389669 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000181 eV added-field ion interaction -2.290847 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67127E+00 rms(broyden)= 0.67126E+00 rms(prec ) = 0.75137E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8182 2.6088 2.6088 0.8864 0.8864 0.8432 0.8432 0.1077 0.3926 0.3926 0.2993 0.2993 0.2572 0.2117 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.36130988 Ewald energy TEWEN = 355125.16993987 -Hartree energ DENC = -405288.30549178 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.58697196 PAW double counting = 61708.42893872 -60084.05066750 entropy T*S EENTRO = -0.01714828 eigenvalues EBANDS = -2285.72945436 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.60496817 eV energy without entropy = -400.58781989 energy(sigma->0) = -400.59925208 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11329 total energy-change (2. order) :-0.2854466E+01 (-0.8537949E-01) number of electron 674.0000011 magnetization 34.4132838 augmentation part 200.1166830 magnetization 23.1706887 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.075179 electrons x Angstroem Tr[quadrupol] -14317.420490 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000165 eV added-field ion interaction -2.863775 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63873E+00 rms(broyden)= 0.63872E+00 rms(prec ) = 0.69176E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8093 2.8882 2.5604 0.9562 0.9562 0.7817 0.7817 0.4680 0.4680 0.1077 0.3155 0.2975 0.2975 0.2122 0.2388 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.78839751 Ewald energy TEWEN = 355125.16993987 -Hartree energ DENC = -405282.91313541 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.59577663 PAW double counting = 61635.22377552 -60010.24675051 entropy T*S EENTRO = -0.02142656 eigenvalues EBANDS = -2292.00664419 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.45943384 eV energy without entropy = -403.43800727 energy(sigma->0) = -403.45229165 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11516 total energy-change (2. order) :-0.2359759E+01 (-0.7175585E-01) number of electron 674.0000011 magnetization 29.5702877 augmentation part 200.0875946 magnetization 19.4512348 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.065841 electrons x Angstroem Tr[quadrupol] -14317.464314 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000127 eV added-field ion interaction -2.704541 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56896E+00 rms(broyden)= 0.56895E+00 rms(prec ) = 0.60848E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8965 4.0842 2.2621 1.1942 1.1942 0.7677 0.7677 0.7662 0.6501 0.1077 0.3563 0.3138 0.3138 0.2571 0.2131 0.1999 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.94766946 Ewald energy TEWEN = 355125.16993987 -Hartree energ DENC = -405276.44173947 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.82682719 PAW double counting = 61606.28288942 -59981.24845496 entropy T*S EENTRO = -0.01285794 eigenvalues EBANDS = -2299.29410008 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.81919320 eV energy without entropy = -405.80633526 energy(sigma->0) = -405.81490722 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12463 total energy-change (2. order) :-0.3226603E+01 (-0.1353098E+00) number of electron 674.0000011 magnetization 23.5501746 augmentation part 200.0465903 magnetization 15.0145035 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.062332 electrons x Angstroem Tr[quadrupol] -14317.495618 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000114 eV added-field ion interaction -2.746349 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50048E+00 rms(broyden)= 0.50047E+00 rms(prec ) = 0.55673E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0661 6.7993 2.1179 1.4203 1.4203 0.8390 0.8390 0.8442 0.5240 0.5240 0.1077 0.3351 0.3351 0.2862 0.2594 0.2116 0.1946 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.90587480 Ewald energy TEWEN = 355125.16993987 -Hartree energ DENC = -405264.82554288 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.11908606 PAW double counting = 61626.07358863 -60001.87801614 entropy T*S EENTRO = -0.01668530 eigenvalues EBANDS = -2310.54467428 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.04579594 eV energy without entropy = -409.02911063 energy(sigma->0) = -409.04023417 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12817 total energy-change (2. order) :-0.3052574E+01 (-0.1554134E+00) number of electron 674.0000011 magnetization 21.1647043 augmentation part 200.0498779 magnetization 15.4946914 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.025506 electrons x Angstroem Tr[quadrupol] -14317.388779 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000019 eV added-field ion interaction -0.971595 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57989E+00 rms(broyden)= 0.57988E+00 rms(prec ) = 0.62292E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0664 7.4757 2.1275 1.4950 1.4950 0.8629 0.8629 0.8138 0.5427 0.5427 0.1077 0.3393 0.3393 0.2786 0.2647 0.2108 0.2001 0.1706 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.68072344 Ewald energy TEWEN = 355125.16993987 -Hartree energ DENC = -405240.04272353 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.40142215 PAW double counting = 61627.75683292 -60004.44842474 entropy T*S EENTRO = -0.02997921 eigenvalues EBANDS = -2336.53679448 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.09837026 eV energy without entropy = -412.06839106 energy(sigma->0) = -412.08837719 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10775 total energy-change (2. order) :-0.1293510E+01 (-0.1974602E-01) number of electron 674.0000011 magnetization 21.2043671 augmentation part 200.0535588 magnetization 16.7213571 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.005742 electrons x Angstroem Tr[quadrupol] -14317.085475 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction -0.201605 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57032E+00 rms(broyden)= 0.57032E+00 rms(prec ) = 0.60707E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0117 7.3686 2.1176 1.4778 1.4778 0.8546 0.8546 0.8176 0.5492 0.5492 0.1077 0.3407 0.3407 0.2765 0.2693 0.2130 0.2235 0.1901 0.1812 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.45073192 Ewald energy TEWEN = 355125.16993987 -Hartree energ DENC = -405223.13907540 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.08132500 PAW double counting = 61605.22685653 -59982.07431996 entropy T*S EENTRO = -0.02436826 eigenvalues EBANDS = -2354.03360336 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.39188035 eV energy without entropy = -413.36751210 energy(sigma->0) = -413.38375760 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10782 total energy-change (2. order) :-0.1896945E+00 (-0.2027279E-02) number of electron 674.0000011 magnetization 21.2952864 augmentation part 200.0579157 magnetization 16.7949822 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.005799 electrons x Angstroem Tr[quadrupol] -14317.081681 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction -0.203616 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56895E+00 rms(broyden)= 0.56895E+00 rms(prec ) = 0.60558E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9631 7.3711 2.1226 1.4773 1.4773 0.8545 0.8545 0.8181 0.5485 0.5485 0.2252 0.1077 0.3408 0.3408 0.2761 0.2694 0.2212 0.2134 0.1896 0.0421 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.44872025 Ewald energy TEWEN = 355125.16993987 -Hartree energ DENC = -405223.42450381 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.89265802 PAW double counting = 61605.65663036 -59982.50841202 entropy T*S EENTRO = -0.02464277 eigenvalues EBANDS = -2353.74259811 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.58157490 eV energy without entropy = -413.55693213 energy(sigma->0) = -413.57336064 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10570 total energy-change (2. order) : 0.2036124E-01 (-0.4968293E-03) number of electron 674.0000011 magnetization 20.5414233 augmentation part 200.0534157 magnetization 16.0116527 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.003936 electrons x Angstroem Tr[quadrupol] -14317.087235 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.138205 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56857E+00 rms(broyden)= 0.56857E+00 rms(prec ) = 0.60289E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9914 7.6437 2.0717 1.4514 1.4514 0.8436 0.8436 0.6619 0.6619 0.8580 0.5617 0.5617 0.1077 0.3436 0.3436 0.2768 0.2739 0.2331 0.2331 0.2116 0.1946 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.51413252 Ewald energy TEWEN = 355125.16993987 -Hartree energ DENC = -405223.85255557 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.90933234 PAW double counting = 61600.96343633 -59977.76587814 entropy T*S EENTRO = -0.02506063 eigenvalues EBANDS = -2353.42519369 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.56121366 eV energy without entropy = -413.53615303 energy(sigma->0) = -413.55286012 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13442 total energy-change (2. order) : 0.7157476E-01 (-0.5220893E-02) number of electron 674.0000011 magnetization 19.4190066 augmentation part 200.0970909 magnetization 15.0025582 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.014284 electrons x Angstroem Tr[quadrupol] -14317.141723 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000006 eV added-field ion interaction -0.501504 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54005E+00 rms(broyden)= 0.54004E+00 rms(prec ) = 0.56381E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9811 7.8369 2.0632 1.4409 1.4409 0.8720 0.8720 0.8420 0.8420 0.8707 0.5556 0.5556 0.1077 0.3427 0.3427 0.2779 0.2680 0.2322 0.2322 0.2102 0.2075 0.1902 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.15082764 Ewald energy TEWEN = 355125.16993987 -Hartree energ DENC = -405224.96383373 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.03646532 PAW double counting = 61639.29394411 -60016.22902674 entropy T*S EENTRO = -0.02460427 eigenvalues EBANDS = -2351.87398441 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.48963890 eV energy without entropy = -413.46503463 energy(sigma->0) = -413.48143748 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13113 total energy-change (2. order) : 0.2529398E+00 (-0.4778776E-02) number of electron 674.0000011 magnetization 19.4542756 augmentation part 200.1248362 magnetization 15.4336149 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.022139 electrons x Angstroem Tr[quadrupol] -14317.126226 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000014 eV added-field ion interaction -0.777288 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52514E+00 rms(broyden)= 0.52514E+00 rms(prec ) = 0.54439E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9488 7.8906 2.0658 1.4403 1.4403 0.9311 0.9311 0.8422 0.8422 0.8691 0.5533 0.5533 0.3423 0.3423 0.1077 0.2776 0.2691 0.2096 0.2096 0.1900 0.1900 0.1882 0.1882 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.87503496 Ewald energy TEWEN = 355125.16993987 -Hartree energ DENC = -405223.07756270 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.30894716 PAW double counting = 61665.39141244 -60042.43797367 entropy T*S EENTRO = -0.02145814 eigenvalues EBANDS = -2353.39567237 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.23669915 eV energy without entropy = -413.21524101 energy(sigma->0) = -413.22954643 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10334 total energy-change (2. order) : 0.2326007E-01 (-0.1241057E-03) number of electron 674.0000011 magnetization 19.3110487 augmentation part 200.1236676 magnetization 15.2746903 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.022088 electrons x Angstroem Tr[quadrupol] -14317.128495 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000014 eV added-field ion interaction -0.775483 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52489E+00 rms(broyden)= 0.52489E+00 rms(prec ) = 0.54413E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9326 7.9500 2.0654 1.4444 1.4444 0.9919 0.9919 0.8427 0.8427 0.8601 0.5532 0.5532 0.3422 0.3422 0.2425 0.2425 0.1077 0.2788 0.2670 0.2356 0.2356 0.2116 0.2116 0.1925 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.87684034 Ewald energy TEWEN = 355125.16993987 -Hartree energ DENC = -405223.15924223 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.33172619 PAW double counting = 61664.94071571 -60041.98630704 entropy T*S EENTRO = -0.02165418 eigenvalues EBANDS = -2353.31609104 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.21343908 eV energy without entropy = -413.19178490 energy(sigma->0) = -413.20622102 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10507 total energy-change (2. order) : 0.3286799E-01 (-0.7232521E-04) number of electron 674.0000011 magnetization 19.5446036 augmentation part 200.1241327 magnetization 15.5742066 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.022068 electrons x Angstroem Tr[quadrupol] -14317.122512 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000014 eV added-field ion interaction -0.774784 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52566E+00 rms(broyden)= 0.52566E+00 rms(prec ) = 0.54495E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9365 7.8463 2.0710 1.4395 1.4395 1.0193 0.9434 0.9434 0.8431 0.8431 0.8598 0.5469 0.5469 0.3509 0.3509 0.1077 0.3410 0.3410 0.2753 0.2702 0.2364 0.2364 0.1936 0.2122 0.2194 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.87753919 Ewald energy TEWEN = 355125.16993987 -Hartree energ DENC = -405222.80833844 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.36686073 PAW double counting = 61668.25270715 -60045.31603049 entropy T*S EENTRO = -0.02084704 eigenvalues EBANDS = -2353.65303537 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.18057109 eV energy without entropy = -413.15972405 energy(sigma->0) = -413.17362208 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10433 total energy-change (2. order) :-0.2499887E-01 (-0.6596069E-04) number of electron 674.0000011 magnetization 21.8709489 augmentation part 200.1256778 magnetization 17.7771800 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.021941 electrons x Angstroem Tr[quadrupol] -14317.134382 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000014 eV added-field ion interaction -0.770321 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52611E+00 rms(broyden)= 0.52611E+00 rms(prec ) = 0.54550E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9784 7.5608 2.7131 2.0732 1.4510 1.4510 1.0039 1.0039 0.8456 0.8456 0.8346 0.5490 0.5490 0.4496 0.4496 0.1077 0.3425 0.3425 0.2767 0.2667 0.2628 0.2628 0.2117 0.1938 0.2063 0.2063 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.88200276 Ewald energy TEWEN = 355125.16993987 -Hartree energ DENC = -405223.35658196 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.33988916 PAW double counting = 61663.84834981 -60040.88820044 entropy T*S EENTRO = -0.02209216 eigenvalues EBANDS = -2353.12951032 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.20556996 eV energy without entropy = -413.18347780 energy(sigma->0) = -413.19820591 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17001 total energy-change (2. order) :-0.7751948E-01 (-0.4118238E-02) number of electron 674.0000011 magnetization 27.1586166 augmentation part 200.1259322 magnetization 21.7693928 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.012636 electrons x Angstroem Tr[quadrupol] -14317.206240 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000005 eV added-field ion interaction -0.443642 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49466E+00 rms(broyden)= 0.49466E+00 rms(prec ) = 0.51063E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0988 7.3930 6.1013 2.0094 1.5284 1.5284 1.0634 1.0634 0.8473 0.8473 0.7683 0.5889 0.5889 0.5899 0.5899 0.1077 0.3546 0.3356 0.3194 0.3194 0.2788 0.2788 0.2521 0.2119 0.1932 0.2048 0.2048 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.20869101 Ewald energy TEWEN = 355125.16993987 -Hartree energ DENC = -405226.84684247 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.27943402 PAW double counting = 61630.60093337 -60007.46754023 entropy T*S EENTRO = -0.03085236 eigenvalues EBANDS = -2350.14748596 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.28308944 eV energy without entropy = -413.25223708 energy(sigma->0) = -413.27280532 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17915 total energy-change (2. order) : 0.4373384E+00 (-0.1785330E-01) number of electron 674.0000011 magnetization 31.8873477 augmentation part 200.1247237 magnetization 23.6615123 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.008130 electrons x Angstroem Tr[quadrupol] -14317.239010 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction 0.285442 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48238E+00 rms(broyden)= 0.48237E+00 rms(prec ) = 0.49449E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1870 9.0685 7.4340 1.9323 1.6170 1.6170 1.0430 1.0430 0.8650 0.8650 0.6229 0.6229 0.7167 0.6191 0.6191 0.1077 0.3879 0.3879 0.3237 0.3237 0.2712 0.2712 0.2439 0.2188 0.2188 0.2117 0.1924 0.2043 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.93777772 Ewald energy TEWEN = 355125.16993987 -Hartree energ DENC = -405229.45098863 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.98324621 PAW double counting = 61588.95550380 -59965.69956027 entropy T*S EENTRO = -0.01430295 eigenvalues EBANDS = -2348.67800013 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.84575107 eV energy without entropy = -412.83144813 energy(sigma->0) = -412.84098342 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17920 total energy-change (2. order) : 0.9155041E+00 (-0.1495369E-01) number of electron 674.0000011 magnetization 32.4381263 augmentation part 200.0988792 magnetization 22.7535175 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.023070 electrons x Angstroem Tr[quadrupol] -14317.038084 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000016 eV added-field ion interaction 0.878804 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62301E+00 rms(broyden)= 0.62300E+00 rms(prec ) = 0.63284E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1540 9.3329 7.3885 1.9241 1.6228 1.6228 1.0453 1.0453 0.8648 0.8648 0.7175 0.6250 0.6250 0.6155 0.6155 0.3906 0.3906 0.1077 0.3235 0.3235 0.2705 0.2705 0.2407 0.2212 0.2212 0.2119 0.1923 0.2031 0.0343 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.53112651 Ewald energy TEWEN = 355125.16993987 -Hartree energ DENC = -405221.34093688 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.23190402 PAW double counting = 61557.41160286 -59934.27532062 entropy T*S EENTRO = -0.00905997 eigenvalues EBANDS = -2357.60013610 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.93024700 eV energy without entropy = -411.92118703 energy(sigma->0) = -411.92722701 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12922 total energy-change (2. order) :-0.2483794E-01 (-0.2590608E-03) number of electron 674.0000011 magnetization 19.7354689 augmentation part 200.0970917 magnetization 9.9363541 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.024191 electrons x Angstroem Tr[quadrupol] -14317.020785 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000017 eV added-field ion interaction 0.921508 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64414E+00 rms(broyden)= 0.64414E+00 rms(prec ) = 0.65389E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0606 9.1510 4.0142 2.0480 1.6836 1.5870 1.5870 0.9529 0.9529 0.8986 0.8986 0.7557 0.7557 0.6427 0.5726 0.5726 0.4691 0.1077 0.3731 0.3186 0.3186 0.2831 0.2831 0.2670 0.2563 0.2119 0.2068 0.2068 0.1935 0.1875 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.57382837 Ewald energy TEWEN = 355125.16993987 -Hartree energ DENC = -405220.71325230 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.24073850 PAW double counting = 61555.19375882 -59932.07112865 entropy T*S EENTRO = -0.00780225 eigenvalues EBANDS = -2358.29180060 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.95508493 eV energy without entropy = -411.94728269 energy(sigma->0) = -411.95248418 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17920 total energy-change (2. order) :-0.1781500E+01 (-0.4967223E-01) number of electron 674.0000011 magnetization 11.9778386 augmentation part 200.0541397 magnetization 7.3196875 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.039841 electrons x Angstroem Tr[quadrupol] -14316.794717 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000046 eV added-field ion interaction 1.517677 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56796E+00 rms(broyden)= 0.56792E+00 rms(prec ) = 0.57559E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2050 12.6992 3.4470 3.4470 2.0894 1.6361 1.6361 0.8846 0.8846 0.9585 0.9585 0.8435 0.8435 0.5387 0.5387 0.5669 0.5669 0.4405 0.1077 0.3376 0.3376 0.2877 0.2877 0.2882 0.2683 0.2533 0.2119 0.2065 0.2065 0.1934 0.1829 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.16996801 Ewald energy TEWEN = 355125.16993987 -Hartree energ DENC = -405205.41693211 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.86247960 PAW double counting = 61537.10312625 -59913.65812424 entropy T*S EENTRO = -0.02778528 eigenvalues EBANDS = -2373.88989027 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.73658486 eV energy without entropy = -413.70879958 energy(sigma->0) = -413.72732310 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17907 total energy-change (2. order) :-0.5842263E+00 (-0.2230996E-01) number of electron 674.0000011 magnetization 4.6149263 augmentation part 200.0576377 magnetization 2.7594251 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.071464 electrons x Angstroem Tr[quadrupol] -14316.098848 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000149 eV added-field ion interaction 2.082611 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48846E+00 rms(broyden)= 0.48844E+00 rms(prec ) = 0.49405E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2550 14.9517 3.5634 3.5634 2.1191 1.6222 1.6222 1.0066 1.0066 0.8649 0.8649 0.8263 0.8263 0.5033 0.5033 0.5652 0.5268 0.5268 0.1077 0.3472 0.3472 0.2956 0.2956 0.2787 0.2787 0.2469 0.2469 0.2119 0.2057 0.2057 0.1933 0.1821 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.73479949 Ewald energy TEWEN = 355125.16993987 -Hartree energ DENC = -405177.46830164 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.96905510 PAW double counting = 61499.77692507 -59876.70475594 entropy T*S EENTRO = 0.01258999 eigenvalues EBANDS = -2401.76169638 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.32081113 eV energy without entropy = -414.33340112 energy(sigma->0) = -414.32500780 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17762 total energy-change (2. order) :-0.5618787E+00 (-0.1290224E-01) number of electron 674.0000011 magnetization 4.1446316 augmentation part 200.1030748 magnetization 3.3204276 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.087824 electrons x Angstroem Tr[quadrupol] -14315.635544 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000226 eV added-field ion interaction 2.297348 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32369E+00 rms(broyden)= 0.32368E+00 rms(prec ) = 0.32779E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2184 15.0102 3.5611 3.5611 2.1176 1.6113 1.6113 1.0041 1.0041 0.8638 0.8638 0.8251 0.8251 0.5715 0.5040 0.5040 0.5111 0.5111 0.1077 0.3462 0.3462 0.2921 0.2921 0.2781 0.2781 0.2522 0.2119 0.2052 0.2052 0.1943 0.1871 0.1659 0.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.94946011 Ewald energy TEWEN = 355125.16993987 -Hartree energ DENC = -405157.22937472 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.25972332 PAW double counting = 61471.78779673 -59848.89828786 entropy T*S EENTRO = 0.00676369 eigenvalues EBANDS = -2421.87934426 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.88268982 eV energy without entropy = -414.88945351 energy(sigma->0) = -414.88494438 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13400 total energy-change (2. order) :-0.1205794E+00 (-0.3954622E-03) number of electron 674.0000011 magnetization 4.3702230 augmentation part 200.1073480 magnetization 3.6753411 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.085292 electrons x Angstroem Tr[quadrupol] -14315.571802 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000213 eV added-field ion interaction 2.231100 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31088E+00 rms(broyden)= 0.31088E+00 rms(prec ) = 0.31416E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2394 15.2836 3.6661 3.6661 2.0495 1.6381 1.6381 0.9701 0.9701 0.8358 0.8358 0.8145 0.8145 0.8134 0.8134 0.5138 0.5138 0.5773 0.5147 0.5147 0.1077 0.3389 0.3389 0.3069 0.2897 0.2897 0.2723 0.2572 0.2572 0.2119 0.2058 0.2058 0.1933 0.1824 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.88322493 Ewald energy TEWEN = 355125.16993987 -Hartree energ DENC = -405155.03512540 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.14882527 PAW double counting = 61481.73815636 -59858.86985509 entropy T*S EENTRO = 0.00537095 eigenvalues EBANDS = -2423.99443946 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.00326926 eV energy without entropy = -415.00864021 energy(sigma->0) = -415.00505957 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15404 total energy-change (2. order) :-0.2333482E+00 (-0.1374461E-02) number of electron 674.0000011 magnetization 2.2975741 augmentation part 200.1089936 magnetization 1.6713991 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.089030 electrons x Angstroem Tr[quadrupol] -14315.257259 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000232 eV added-field ion interaction 2.328899 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26258E+00 rms(broyden)= 0.26258E+00 rms(prec ) = 0.26900E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3188 17.8649 3.7333 3.7333 1.9022 1.9022 1.7889 1.0776 1.0776 0.8878 0.8878 0.9595 0.9595 0.7850 0.7850 0.6049 0.5519 0.5519 0.5027 0.5027 0.1077 0.3690 0.3238 0.3238 0.3132 0.2880 0.2880 0.2639 0.2546 0.2483 0.2119 0.2058 0.2058 0.1933 0.1824 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.98100515 Ewald energy TEWEN = 355125.16993987 -Hartree energ DENC = -405144.23724411 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.86975969 PAW double counting = 61515.55277775 -59892.93817986 entropy T*S EENTRO = 0.00495011 eigenvalues EBANDS = -2434.59025937 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.23661745 eV energy without entropy = -415.24156756 energy(sigma->0) = -415.23826749 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17640 total energy-change (2. order) :-0.5830423E+00 (-0.5918988E-02) number of electron 674.0000011 magnetization 0.5296207 augmentation part 200.1608958 magnetization 0.5133346 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.129899 electrons x Angstroem Tr[quadrupol] -14314.101790 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000494 eV added-field ion interaction 2.235246 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22862E+00 rms(broyden)= 0.22861E+00 rms(prec ) = 0.24757E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3489 19.6695 3.6696 3.6696 2.0847 2.0847 1.6755 1.0640 1.0640 1.0137 1.0137 0.8946 0.8946 0.7641 0.7641 0.6043 0.5915 0.5915 0.5138 0.5138 0.1077 0.3925 0.3584 0.3166 0.3166 0.2906 0.2906 0.2661 0.2661 0.2534 0.2060 0.2060 0.1933 0.2119 0.2100 0.1824 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.88709039 Ewald energy TEWEN = 355125.16993987 -Hartree energ DENC = -405101.18263082 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.94546935 PAW double counting = 61565.46498669 -59943.78767226 entropy T*S EENTRO = 0.00213993 eigenvalues EBANDS = -2476.26961623 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.81965977 eV energy without entropy = -415.82179970 energy(sigma->0) = -415.82037308 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16519 total energy-change (2. order) :-0.1444643E+00 (-0.2487495E-02) number of electron 674.0000011 magnetization -0.9117278 augmentation part 200.1906337 magnetization -0.5099618 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.151029 electrons x Angstroem Tr[quadrupol] -14313.486048 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000667 eV added-field ion interaction 2.148226 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20646E+00 rms(broyden)= 0.20645E+00 rms(prec ) = 0.22248E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3875 21.6860 3.5622 3.5622 2.2214 2.2214 1.6680 1.0989 1.0989 1.0883 1.0883 0.8752 0.8752 0.7835 0.7835 0.6678 0.6678 0.5852 0.5071 0.5071 0.4498 0.1077 0.3800 0.3265 0.3265 0.2963 0.2864 0.2864 0.2711 0.2542 0.2458 0.2119 0.2058 0.2058 0.1933 0.1824 0.1709 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.79989658 Ewald energy TEWEN = 355125.16993987 -Hartree energ DENC = -405078.28032552 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.60592518 PAW double counting = 61574.96559695 -59953.66977318 entropy T*S EENTRO = 0.00299885 eigenvalues EBANDS = -2498.50901616 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.96412411 eV energy without entropy = -415.96712296 energy(sigma->0) = -415.96512373 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15777 total energy-change (2. order) :-0.6468021E-01 (-0.1426826E-02) number of electron 674.0000011 magnetization -0.7704439 augmentation part 200.2038194 magnetization -0.1524796 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.166707 electrons x Angstroem Tr[quadrupol] -14312.949130 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000813 eV added-field ion interaction 1.376437 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19618E+00 rms(broyden)= 0.19618E+00 rms(prec ) = 0.20284E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3897 22.3847 3.5148 3.5148 2.3465 2.3465 1.6246 1.1751 1.1751 1.0693 1.0693 0.8758 0.8758 0.7963 0.7963 0.7163 0.7163 0.4919 0.4919 0.5554 0.4853 0.4853 0.1077 0.3530 0.3254 0.3207 0.3006 0.2880 0.2880 0.2603 0.2542 0.2477 0.2119 0.2058 0.2058 0.1933 0.1824 0.1653 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.02796189 Ewald energy TEWEN = 355125.16993987 -Hartree energ DENC = -405059.72669131 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.40404662 PAW double counting = 61570.50453271 -59949.30194416 entropy T*S EENTRO = 0.00733575 eigenvalues EBANDS = -2516.06461900 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.02880432 eV energy without entropy = -416.03614006 energy(sigma->0) = -416.03124956 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15116 total energy-change (2. order) :-0.1580158E+00 (-0.9324130E-03) number of electron 674.0000011 magnetization -0.5122078 augmentation part 200.2023493 magnetization 0.0861886 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 0.172889 electrons x Angstroem Tr[quadrupol] -14312.481845 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000874 eV added-field ion interaction 0.395805 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14978E+00 rms(broyden)= 0.14978E+00 rms(prec ) = 0.15354E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3852 22.7794 3.4830 3.4830 2.4911 2.4911 1.5220 1.1170 1.1170 1.0920 1.0920 0.8836 0.8836 0.8324 0.8324 0.7991 0.7991 0.5893 0.5893 0.4969 0.4969 0.5385 0.1077 0.3643 0.3527 0.3115 0.3115 0.2920 0.2920 0.2685 0.2685 0.2529 0.2453 0.2119 0.2058 0.2058 0.1933 0.1824 0.1643 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.04726782 Ewald energy TEWEN = 355125.16993987 -Hartree energ DENC = -405046.23014642 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.17781487 PAW double counting = 61592.65056566 -59971.51158624 entropy T*S EENTRO = 0.00604900 eigenvalues EBANDS = -2528.44735797 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.18682010 eV energy without entropy = -416.19286910 energy(sigma->0) = -416.18883644 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15968 total energy-change (2. order) :-0.1983323E+00 (-0.1509848E-02) number of electron 674.0000011 magnetization -0.4656970 augmentation part 200.1981428 magnetization 0.0601498 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.198882 electrons x Angstroem Tr[quadrupol] -14312.416057 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001157 eV added-field ion interaction 7.575993 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11282E+00 rms(broyden)= 0.11282E+00 rms(prec ) = 0.11663E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3740 22.8494 3.4929 3.4929 2.5638 2.5638 1.3506 1.3506 1.2845 0.8898 0.8898 0.9909 0.9909 0.9436 0.9436 0.7611 0.7611 0.6148 0.6148 0.5662 0.5034 0.5034 0.4713 0.1077 0.3695 0.3225 0.3225 0.3009 0.2870 0.2870 0.2774 0.2629 0.2538 0.2388 0.2119 0.2058 0.2058 0.1933 0.1824 0.1642 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.22717372 Ewald energy TEWEN = 355125.16993987 -Hartree energ DENC = -405033.37847448 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.95886290 PAW double counting = 61634.04206285 -60012.93021129 entropy T*S EENTRO = 0.00463107 eigenvalues EBANDS = -2548.42977041 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.38515245 eV energy without entropy = -416.38978352 energy(sigma->0) = -416.38669614 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15179 total energy-change (2. order) :-0.1687667E+00 (-0.1097043E-02) number of electron 674.0000011 magnetization 0.1092131 augmentation part 200.2063120 magnetization 0.6027649 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.209096 electrons x Angstroem Tr[quadrupol] -14312.288701 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001279 eV added-field ion interaction 11.708286 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10152E+00 rms(broyden)= 0.10152E+00 rms(prec ) = 0.10484E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3713 22.8199 3.5209 3.5209 2.4061 2.4061 1.7412 1.7412 1.2271 1.0305 1.0305 0.8885 0.8885 1.0087 1.0087 0.7930 0.7930 0.6820 0.6820 0.5016 0.5016 0.5446 0.5446 0.4104 0.1077 0.3591 0.3198 0.3198 0.3022 0.2883 0.2883 0.2664 0.2570 0.2494 0.2408 0.2119 0.2058 0.2058 0.1933 0.1824 0.1642 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.35934507 Ewald energy TEWEN = 355125.16993987 -Hartree energ DENC = -405023.35047304 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.77341264 PAW double counting = 61655.27344687 -60034.15406973 entropy T*S EENTRO = 0.00335486 eigenvalues EBANDS = -2562.57950900 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.55391915 eV energy without entropy = -416.55727401 energy(sigma->0) = -416.55503744 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15861 total energy-change (2. order) :-0.1867298E+00 (-0.1976543E-02) number of electron 674.0000011 magnetization 0.5335314 augmentation part 200.2135365 magnetization 0.8384235 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.186293 electrons x Angstroem Tr[quadrupol] -14312.001052 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001015 eV added-field ion interaction 11.543093 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77734E-01 rms(broyden)= 0.77732E-01 rms(prec ) = 0.80996E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3694 22.8534 3.5394 3.5394 2.5449 2.5021 2.5021 1.1669 1.1669 1.0996 1.0996 1.0474 1.0474 0.8861 0.8861 0.8178 0.8178 0.7399 0.7399 0.5767 0.5767 0.5013 0.5013 0.4938 0.1077 0.3740 0.3211 0.3211 0.3189 0.2977 0.2886 0.2886 0.2710 0.2568 0.2512 0.2374 0.2119 0.2058 0.2058 0.1933 0.1824 0.1642 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.19441588 Ewald energy TEWEN = 355125.16993987 -Hartree energ DENC = -405015.77673811 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.61228161 PAW double counting = 61663.20660727 -60041.90638704 entropy T*S EENTRO = 0.00078957 eigenvalues EBANDS = -2570.19219132 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.74064896 eV energy without entropy = -416.74143853 energy(sigma->0) = -416.74091215 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15083 total energy-change (2. order) :-0.8084521E-01 (-0.1015477E-02) number of electron 674.0000011 magnetization 0.9317965 augmentation part 200.2144200 magnetization 1.0696638 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.171217 electrons x Angstroem Tr[quadrupol] -14311.888547 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000858 eV added-field ion interaction 10.608943 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65370E-01 rms(broyden)= 0.65369E-01 rms(prec ) = 0.67344E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3689 22.8473 3.5606 3.5606 2.7395 2.7395 2.7085 1.2905 1.2905 1.1849 1.0034 1.0034 0.8866 0.8866 0.8990 0.8990 0.8092 0.8092 0.7958 0.5948 0.5948 0.5011 0.5011 0.5253 0.1077 0.3998 0.3457 0.3457 0.3150 0.3150 0.2879 0.2879 0.2815 0.2721 0.2551 0.2494 0.2382 0.2119 0.2058 0.2058 0.1933 0.1824 0.1642 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.26042303 Ewald energy TEWEN = 355125.16993987 -Hartree energ DENC = -405014.46709758 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.58576554 PAW double counting = 61657.58899469 -60036.04958202 entropy T*S EENTRO = 0.00002672 eigenvalues EBANDS = -2570.86059774 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.82149417 eV energy without entropy = -416.82152090 energy(sigma->0) = -416.82150308 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15222 total energy-change (2. order) : 0.6827646E-01 (-0.1169225E-02) number of electron 674.0000011 magnetization 1.3196232 augmentation part 200.2185773 magnetization 1.2746327 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.160796 electrons x Angstroem Tr[quadrupol] -14311.680056 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000756 eV added-field ion interaction 9.963241 eV (added to PSCEN) Broyden mixing: rms(total) = 0.88651E-01 rms(broyden)= 0.88649E-01 rms(prec ) = 0.97135E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3684 22.6858 3.5760 3.5760 3.5804 2.4820 2.4820 1.5257 1.4248 1.4248 1.0099 1.0099 0.8867 0.8867 0.9469 0.9469 0.8015 0.8015 0.6598 0.6598 0.5942 0.5942 0.5005 0.5005 0.4943 0.1077 0.3709 0.3593 0.3199 0.3199 0.2886 0.2886 0.2935 0.2749 0.2619 0.2556 0.2483 0.2362 0.2119 0.2058 0.2058 0.1933 0.1824 0.1642 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.61482244 Ewald energy TEWEN = 355125.16993987 -Hartree energ DENC = -405009.22170700 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.68554746 PAW double counting = 61656.82312229 -60035.12073418 entropy T*S EENTRO = 0.00011387 eigenvalues EBANDS = -2575.65495578 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.75321771 eV energy without entropy = -416.75333158 energy(sigma->0) = -416.75325567 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14854 total energy-change (2. order) : 0.1509895E-01 (-0.1432128E-02) number of electron 674.0000011 magnetization 1.1657331 augmentation part 200.2310896 magnetization 0.9662108 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.149265 electrons x Angstroem Tr[quadrupol] -14311.200948 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000652 eV added-field ion interaction 8.803392 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77523E-01 rms(broyden)= 0.77523E-01 rms(prec ) = 0.82219E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3825 22.5923 4.9607 3.5729 3.5729 2.3357 2.3357 2.0976 1.3126 1.3126 1.0184 1.0184 0.8865 0.8865 0.9734 0.9734 0.8070 0.8070 0.7021 0.7021 0.6053 0.6053 0.5005 0.5005 0.5291 0.4640 0.1077 0.3730 0.3362 0.3210 0.3210 0.2977 0.2881 0.2881 0.2687 0.2586 0.2523 0.2464 0.2360 0.2119 0.2058 0.2058 0.1933 0.1824 0.1642 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.45507783 Ewald energy TEWEN = 355125.16993987 -Hartree energ DENC = -404995.06879889 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.63566658 PAW double counting = 61665.28453876 -60043.70488975 entropy T*S EENTRO = 0.00005572 eigenvalues EBANDS = -2588.46034221 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.73811876 eV energy without entropy = -416.73817449 energy(sigma->0) = -416.73813734 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14441 total energy-change (2. order) :-0.1629389E+00 (-0.8318539E-03) number of electron 674.0000011 magnetization 1.0190939 augmentation part 200.2363947 magnetization 0.8228714 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.142813 electrons x Angstroem Tr[quadrupol] -14310.813099 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000597 eV added-field ion interaction 7.570686 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52475E-01 rms(broyden)= 0.52474E-01 rms(prec ) = 0.53455E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4133 22.2647 5.7367 3.5172 3.5172 2.2321 2.2321 1.4724 1.4724 0.8905 0.8905 0.8316 0.8316 0.8633 0.8633 0.6874 0.6874 0.6587 0.5066 0.5066 0.5115 0.5115 0.1268 0.3893 0.3604 0.3508 0.1645 0.3153 0.2929 0.2929 0.1826 0.1933 0.2059 0.2059 0.2120 0.2888 0.2770 0.2582 0.2514 0.2433 0.2367 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.22242739 Ewald energy TEWEN = 355125.16993987 -Hartree energ DENC = -404983.57274453 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.39706484 PAW double counting = 61660.30188097 -60038.85026367 entropy T*S EENTRO = -0.00008037 eigenvalues EBANDS = -2598.51991546 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.90105764 eV energy without entropy = -416.90097727 energy(sigma->0) = -416.90103085 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13876 total energy-change (2. order) :-0.1537676E+00 (-0.6545371E-03) number of electron 674.0000011 magnetization 0.5654996 augmentation part 200.2300963 magnetization 0.3662319 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.133737 electrons x Angstroem Tr[quadrupol] -14310.613195 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000523 eV added-field ion interaction 6.690530 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41690E-01 rms(broyden)= 0.41689E-01 rms(prec ) = 0.42546E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4338 22.5590 6.9697 3.5190 3.5190 2.1090 2.1090 1.6207 1.6207 0.8718 0.8718 0.8336 0.8336 0.9344 0.9344 0.6975 0.6975 0.6567 0.5082 0.5082 0.5968 0.4942 0.4942 0.3913 0.1301 0.3598 0.3366 0.1645 0.3110 0.2916 0.2916 0.1826 0.1933 0.2059 0.2059 0.2120 0.2899 0.2728 0.2565 0.2512 0.2427 0.2358 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.34234423 Ewald energy TEWEN = 355125.16993987 -Hartree energ DENC = -404978.09739050 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.22783112 PAW double counting = 61640.15903436 -60018.63110886 entropy T*S EENTRO = 0.00006164 eigenvalues EBANDS = -2603.17617044 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.05482526 eV energy without entropy = -417.05488690 energy(sigma->0) = -417.05484581 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11621 total energy-change (2. order) :-0.8026851E-01 (-0.1657061E-03) number of electron 674.0000011 magnetization 0.0989239 augmentation part 200.2237103 magnetization -0.0087323 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.128745 electrons x Angstroem Tr[quadrupol] -14310.512303 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000485 eV added-field ion interaction 6.056685 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25082E-01 rms(broyden)= 0.25081E-01 rms(prec ) = 0.25812E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4464 22.8387 7.8193 3.5145 3.5145 2.2545 1.8277 1.8277 1.7564 0.8697 0.8697 1.0232 1.0232 0.8334 0.8334 0.6968 0.6968 0.6839 0.6552 0.5113 0.5113 0.5363 0.4923 0.3946 0.1250 0.3741 0.3445 0.3445 0.1645 0.3029 0.2899 0.2899 0.1825 0.1933 0.2059 0.2059 0.2120 0.2723 0.2723 0.2566 0.2510 0.2411 0.2359 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.70853822 Ewald energy TEWEN = 355125.16993987 -Hartree energ DENC = -404975.83089021 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.14578986 PAW double counting = 61636.66102881 -60015.12231755 entropy T*S EENTRO = -0.00037326 eigenvalues EBANDS = -2604.81744283 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.13509377 eV energy without entropy = -417.13472051 energy(sigma->0) = -417.13496935 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11029 total energy-change (2. order) :-0.7287962E-01 (-0.1216551E-03) number of electron 674.0000011 magnetization 0.0105403 augmentation part 200.2190316 magnetization 0.0043728 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.120109 electrons x Angstroem Tr[quadrupol] -14310.427951 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000422 eV added-field ion interaction 5.292025 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15813E-01 rms(broyden)= 0.15812E-01 rms(prec ) = 0.17298E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4542 22.9650 8.5814 3.5166 3.5166 2.2054 1.9831 1.9831 1.6346 0.8806 0.8806 1.0421 1.0421 0.8309 0.8309 0.7220 0.7220 0.6967 0.6967 0.6464 0.5150 0.5150 0.5118 0.5118 0.1254 0.3829 0.3599 0.3531 0.1645 0.3174 0.1825 0.2064 0.2064 0.1933 0.2120 0.2886 0.2886 0.2893 0.2836 0.2651 0.2547 0.2356 0.2492 0.2427 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.94394033 Ewald energy TEWEN = 355125.16993987 -Hartree energ DENC = -404974.47280779 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.07945269 PAW double counting = 61636.63283907 -60015.09819432 entropy T*S EENTRO = -0.00062444 eigenvalues EBANDS = -2605.41315211 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.20797339 eV energy without entropy = -417.20734895 energy(sigma->0) = -417.20776524 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10618 total energy-change (2. order) :-0.5161285E-01 (-0.4324720E-04) number of electron 674.0000011 magnetization 0.0356424 augmentation part 200.2178304 magnetization 0.0476791 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.114387 electrons x Angstroem Tr[quadrupol] -14310.371908 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000383 eV added-field ion interaction 4.698643 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11280E-01 rms(broyden)= 0.11279E-01 rms(prec ) = 0.12486E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4632 23.0018 9.5224 3.5096 3.5096 2.0339 2.0339 1.9031 1.9031 0.8799 0.8799 1.0640 1.0640 0.8320 0.8320 0.8967 0.8967 0.7200 0.7200 0.6551 0.5142 0.5142 0.5241 0.5241 0.1280 0.3964 0.3664 0.3664 0.1645 0.3197 0.3197 0.2907 0.2907 0.1825 0.1933 0.2064 0.2064 0.2924 0.2120 0.2722 0.2591 0.2541 0.2355 0.2404 0.2488 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.35059838 Ewald energy TEWEN = 355125.16993987 -Hartree energ DENC = -404973.58079421 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.03256921 PAW double counting = 61639.54017771 -60018.01848271 entropy T*S EENTRO = -0.00050283 eigenvalues EBANDS = -2605.70372498 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.25958624 eV energy without entropy = -417.25908341 energy(sigma->0) = -417.25941863 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10791 total energy-change (2. order) :-0.4054527E-01 (-0.2778493E-04) number of electron 674.0000011 magnetization -0.0067356 augmentation part 200.2185302 magnetization -0.0062331 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.109066 electrons x Angstroem Tr[quadrupol] -14310.332783 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000348 eV added-field ion interaction 4.154656 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65553E-02 rms(broyden)= 0.65549E-02 rms(prec ) = 0.69965E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4644 18.8891 10.4165 3.8452 3.8452 2.4993 1.8577 1.6118 1.6118 0.8183 0.8183 0.7593 0.7593 0.8581 0.8581 0.8422 0.8422 0.5145 0.5145 0.5553 0.4962 0.4962 0.3986 0.1469 0.3595 0.1645 0.3396 0.1825 0.1933 0.2080 0.2080 0.2912 0.2912 0.3030 0.2748 0.2748 0.2345 0.2571 0.2539 0.2407 0.2455 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.80664559 Ewald energy TEWEN = 355125.16993987 -Hartree energ DENC = -404973.05209208 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.99403672 PAW double counting = 61641.32515035 -60019.82046748 entropy T*S EENTRO = -0.00047838 eigenvalues EBANDS = -2605.67349941 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.30013151 eV energy without entropy = -417.29965313 energy(sigma->0) = -417.29997205 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10160 total energy-change (2. order) :-0.1933042E-01 (-0.1277207E-04) number of electron 674.0000011 magnetization 0.0506153 augmentation part 200.2180850 magnetization 0.0544033 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.103025 electrons x Angstroem Tr[quadrupol] -14310.317382 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000311 eV added-field ion interaction 3.617136 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56825E-02 rms(broyden)= 0.56823E-02 rms(prec ) = 0.60985E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4609 18.6624 11.1591 3.8438 3.8438 2.4945 2.0182 1.6711 1.6711 0.8207 0.8207 0.7576 0.7576 0.9043 0.9043 0.8106 0.8106 0.6746 0.5083 0.5083 0.4990 0.4990 0.4174 0.3985 0.1465 0.3589 0.1645 0.3248 0.1825 0.1931 0.2081 0.2081 0.2893 0.2893 0.2978 0.2797 0.2685 0.2346 0.2570 0.2526 0.2404 0.2448 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.26916330 Ewald energy TEWEN = 355125.16993987 -Hartree energ DENC = -404973.34605619 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.97770697 PAW double counting = 61640.82925017 -60019.33613550 entropy T*S EENTRO = -0.00044184 eigenvalues EBANDS = -2604.83352200 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.31946193 eV energy without entropy = -417.31902008 energy(sigma->0) = -417.31931464 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8641 total energy-change (2. order) :-0.3642866E-02 (-0.5520597E-05) number of electron 674.0000011 magnetization 0.0434195 augmentation part 200.2163064 magnetization 0.0321228 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.099802 electrons x Angstroem Tr[quadrupol] -14310.325088 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000291 eV added-field ion interaction 3.503998 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46436E-02 rms(broyden)= 0.46434E-02 rms(prec ) = 0.55331E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4518 18.8358 11.3967 3.8210 3.8210 2.4943 1.8837 1.6929 1.6929 0.8237 0.8237 0.7579 0.7579 0.9748 0.9748 0.8470 0.8339 0.8339 0.5168 0.5168 0.5443 0.4842 0.4842 0.3968 0.3749 0.1469 0.1645 0.3400 0.1825 0.1932 0.2083 0.2083 0.3125 0.2878 0.2878 0.2976 0.2690 0.2690 0.2334 0.2560 0.2523 0.2415 0.2415 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.15604403 Ewald energy TEWEN = 355125.16993987 -Hartree energ DENC = -404973.92284141 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.97718310 PAW double counting = 61639.86444219 -60018.36634667 entropy T*S EENTRO = -0.00051653 eigenvalues EBANDS = -2604.15164267 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.32310479 eV energy without entropy = -417.32258826 energy(sigma->0) = -417.32293261 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6948 total energy-change (2. order) :-0.2091903E-02 (-0.1790801E-05) number of electron 674.0000011 magnetization -0.0006095 augmentation part 200.2158169 magnetization -0.0102435 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.096873 electrons x Angstroem Tr[quadrupol] -14310.320760 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000275 eV added-field ion interaction 3.112113 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35292E-02 rms(broyden)= 0.35291E-02 rms(prec ) = 0.44635E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4504 19.1500 11.4845 3.7765 3.7765 2.4990 1.9430 1.9430 1.4793 1.4793 0.8255 0.8255 0.7717 0.7717 0.9335 0.9335 0.8204 0.8204 0.5078 0.5078 0.5723 0.5188 0.5188 0.4055 0.3933 0.1444 0.3570 0.1644 0.3312 0.1824 0.1932 0.2081 0.2081 0.2993 0.2993 0.2860 0.2860 0.2713 0.2312 0.2398 0.2398 0.2615 0.2574 0.2510 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.76417614 Ewald energy TEWEN = 355125.16993987 -Hartree energ DENC = -404974.42341675 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.97862515 PAW double counting = 61640.41810889 -60018.91989785 entropy T*S EENTRO = -0.00052871 eigenvalues EBANDS = -2603.26283675 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.32519669 eV energy without entropy = -417.32466799 energy(sigma->0) = -417.32502046 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6828 total energy-change (2. order) :-0.1532189E-02 (-0.2095723E-05) number of electron 674.0000011 magnetization -0.0024250 augmentation part 200.2159019 magnetization -0.0014977 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.095080 electrons x Angstroem Tr[quadrupol] -14310.330841 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000264 eV added-field ion interaction 3.054513 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22761E-02 rms(broyden)= 0.22757E-02 rms(prec ) = 0.25221E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4456 19.2739 11.5950 3.7681 3.7681 2.5784 2.4282 1.6121 1.6121 1.5795 0.8124 0.8124 0.9515 0.9515 0.9684 0.7877 0.7877 0.7621 0.6174 0.5276 0.5276 0.5653 0.4702 0.4702 0.1296 0.3867 0.3867 0.1646 0.3438 0.1824 0.1911 0.2011 0.2063 0.2063 0.3110 0.2882 0.2882 0.2919 0.2919 0.2652 0.2652 0.2548 0.2463 0.2402 0.2364 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.70658637 Ewald energy TEWEN = 355125.16993987 -Hartree energ DENC = -404974.91135776 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.98065221 PAW double counting = 61640.93127437 -60019.43495210 entropy T*S EENTRO = -0.00049115 eigenvalues EBANDS = -2602.71901400 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.32672888 eV energy without entropy = -417.32623773 energy(sigma->0) = -417.32656517 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6682 total energy-change (2. order) :-0.8217621E-03 (-0.1222434E-05) number of electron 674.0000011 magnetization -0.0125723 augmentation part 200.2157985 magnetization -0.0100205 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.091575 electrons x Angstroem Tr[quadrupol] -14310.330023 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000245 eV added-field ion interaction 2.668684 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19270E-02 rms(broyden)= 0.19267E-02 rms(prec ) = 0.23403E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1485 12.1391 4.9196 3.1566 3.1566 2.5655 2.1924 1.6196 1.6196 0.8924 0.8924 1.0480 1.0480 0.7428 0.7428 0.7871 0.7871 0.6276 0.5504 0.5504 0.4798 0.4798 0.4430 0.3764 0.1427 0.3504 0.1652 0.3114 0.2855 0.2855 0.2992 0.1837 0.1875 0.2111 0.2111 0.2712 0.2546 0.2341 0.2421 0.2421 0.2452 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.32077684 Ewald energy TEWEN = 355125.16993987 -Hartree energ DENC = -404975.55335242 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.98291388 PAW double counting = 61640.78145815 -60019.28895757 entropy T*S EENTRO = -0.00050732 eigenvalues EBANDS = -2601.69045538 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.32755064 eV energy without entropy = -417.32704332 energy(sigma->0) = -417.32738154 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6395 total energy-change (2. order) :-0.2476059E-03 (-0.5733122E-06) number of electron 674.0000011 magnetization -0.0139516 augmentation part 200.2158468 magnetization -0.0095831 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.089899 electrons x Angstroem Tr[quadrupol] -14310.323380 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000236 eV added-field ion interaction 2.351620 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18519E-02 rms(broyden)= 0.18516E-02 rms(prec ) = 0.23547E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1548 12.3465 4.9178 3.1367 3.1367 2.6551 2.2458 2.1002 1.3901 1.3901 0.8844 0.8844 0.9839 0.9839 0.7383 0.7383 0.7993 0.5542 0.5542 0.6086 0.5132 0.4732 0.4732 0.3926 0.3604 0.1404 0.3367 0.3004 0.3004 0.2848 0.2848 0.1652 0.1808 0.1837 0.2103 0.2103 0.2699 0.2545 0.2340 0.2417 0.2417 0.2446 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.00372114 Ewald energy TEWEN = 355125.16993987 -Hartree energ DENC = -404975.88312587 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.98416665 PAW double counting = 61640.61652280 -60019.12507029 entropy T*S EENTRO = -0.00049376 eigenvalues EBANDS = -2601.04409210 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.32779825 eV energy without entropy = -417.32730449 energy(sigma->0) = -417.32763366 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6541 total energy-change (2. order) :-0.4626343E-03 (-0.6579371E-06) number of electron 674.0000011 magnetization -0.0095687 augmentation part 200.2156594 magnetization -0.0051178 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 0.087115 electrons x Angstroem Tr[quadrupol] -14310.213448 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000222 eV added-field ion interaction -0.060482 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22535E-02 rms(broyden)= 0.22533E-02 rms(prec ) = 0.29913E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1595 12.4417 5.2589 3.0724 3.0724 3.0794 2.2603 2.1619 1.4200 1.4200 0.8858 0.8858 1.0312 1.0312 0.7569 0.7569 0.8114 0.5477 0.5477 0.6038 0.5169 0.4816 0.4816 0.4283 0.1230 0.3696 0.3540 0.1644 0.1816 0.1836 0.2108 0.2108 0.3135 0.2840 0.2840 0.2984 0.2864 0.2679 0.2348 0.2348 0.2546 0.2454 0.2427 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.59163404 Ewald energy TEWEN = 355125.16993987 -Hartree energ DENC = -404976.27612067 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.98594028 PAW double counting = 61640.90014508 -60019.40951404 entropy T*S EENTRO = -0.00050293 eigenvalues EBANDS = -2598.24041582 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.32826088 eV energy without entropy = -417.32775796 energy(sigma->0) = -417.32809324 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6281 total energy-change (2. order) :-0.1089763E-03 (-0.3328249E-06) number of electron 674.0000011 magnetization -0.0008850 augmentation part 200.2157730 magnetization 0.0018448 DIPCOR: dipole corrections for dipol direction 3 min pos 239, dipolmoment 0.000000 0.000000 0.086821 electrons x Angstroem Tr[quadrupol] -14310.164611 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000221 eV added-field ion interaction -1.096447 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10033E-02 rms(broyden)= 0.10027E-02 rms(prec ) = 0.11534E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1617 12.4135 5.3222 3.0638 3.0638 3.3680 2.2387 2.1284 1.4926 1.4926 0.8934 0.8934 1.0884 1.0884 0.7568 0.7568 0.8645 0.7693 0.5428 0.5428 0.6121 0.4827 0.4827 0.4753 0.0948 0.4247 0.3595 0.3576 0.1637 0.1804 0.1835 0.2104 0.2104 0.2848 0.2848 0.3018 0.3018 0.2791 0.2698 0.2310 0.2547 0.2375 0.2459 0.2428 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.55567059 Ewald energy TEWEN = 355125.16993987 -Hartree energ DENC = -404976.49345122 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.98663142 PAW double counting = 61640.80738290 -60019.31707006 entropy T*S EENTRO = -0.00049719 eigenvalues EBANDS = -2596.98760948 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.32836986 eV energy without entropy = -417.32787267 energy(sigma->0) = -417.32820413 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6358 total energy-change (2. order) :-0.1331392E-03 (-0.4441598E-06) number of electron 674.0000011 magnetization -0.0005476 augmentation part 200.2155559 magnetization -0.0001631 DIPCOR: dipole corrections for dipol direction 3 min pos 240, dipolmoment 0.000000 0.000000 0.087130 electrons x Angstroem Tr[quadrupol] -14310.181800 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000222 eV added-field ion interaction -0.840388 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12402E-02 rms(broyden)= 0.12397E-02 rms(prec ) = 0.17825E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1653 12.4225 5.6414 3.5654 2.9166 2.9166 2.2271 2.2271 1.7269 0.9566 0.9566 1.2028 1.2028 1.0781 1.0781 0.7725 0.7725 0.7813 0.5328 0.5328 0.6172 0.5931 0.5931 0.0670 0.4837 0.4837 0.3887 0.3591 0.3383 0.1636 0.1775 0.1819 0.2080 0.2080 0.2828 0.2828 0.3032 0.2958 0.2159 0.2764 0.2683 0.2535 0.2368 0.2431 0.2431 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.81172796 Ewald energy TEWEN = 355125.16993987 -Hartree energ DENC = -404976.82549659 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.98771664 PAW double counting = 61640.40151037 -60018.91110134 entropy T*S EENTRO = -0.00049342 eigenvalues EBANDS = -2596.91293980 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.32850300 eV energy without entropy = -417.32800958 energy(sigma->0) = -417.32833853 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4331 total energy-change (2. order) :-0.6527347E-04 (-0.1415110E-06) number of electron 674.0000011 magnetization 0.0029380 augmentation part 200.2155488 magnetization 0.0033614 DIPCOR: dipole corrections for dipol direction 3 min pos 239, dipolmoment 0.000000 0.000000 0.086747 electrons x Angstroem Tr[quadrupol] -14310.170200 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000220 eV added-field ion interaction -1.095507 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57260E-03 rms(broyden)= 0.57177E-03 rms(prec ) = 0.79227E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0790 12.2500 3.2861 2.4239 2.4239 2.7501 1.7308 1.5653 1.5653 1.3130 1.1122 1.1122 0.7757 0.7757 0.9219 0.7627 0.7627 0.6740 0.6501 0.5939 0.0674 0.5109 0.3995 0.3877 0.3754 0.1638 0.1783 0.1825 0.3323 0.3323 0.2058 0.2537 0.2537 0.3052 0.2916 0.2200 0.2694 0.2599 0.2456 0.2371 0.2375 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.55661087 Ewald energy TEWEN = 355125.16993987 -Hartree energ DENC = -404976.95121041 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.98815259 PAW double counting = 61640.34557011 -60018.85593668 entropy T*S EENTRO = -0.00049457 eigenvalues EBANDS = -2596.53183337 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.32856827 eV energy without entropy = -417.32807371 energy(sigma->0) = -417.32840342 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4399 total energy-change (2. order) :-0.2020266E-04 (-0.8400910E-07) number of electron 674.0000011 magnetization -0.0080150 augmentation part 200.2155976 magnetization -0.0083877 DIPCOR: dipole corrections for dipol direction 3 min pos 239, dipolmoment 0.000000 0.000000 0.086277 electrons x Angstroem Tr[quadrupol] -14310.168143 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000218 eV added-field ion interaction -1.089577 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73660E-03 rms(broyden)= 0.73591E-03 rms(prec ) = 0.98060E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0963 12.2314 3.9327 2.6500 2.6500 2.7502 1.6793 1.6793 1.6811 1.1908 1.1908 1.2598 0.7782 0.7782 0.9048 0.7755 0.7755 0.6594 0.6594 0.6292 0.6292 0.0361 0.3914 0.3914 0.3823 0.3487 0.3290 0.1637 0.1749 0.1819 0.3077 0.3027 0.2885 0.2502 0.2502 0.2143 0.2143 0.2218 0.2698 0.2618 0.2372 0.2438 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.56254325 Ewald energy TEWEN = 355125.16993987 -Hartree energ DENC = -404976.91345573 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.98780420 PAW double counting = 61640.23908664 -60018.74954612 entropy T*S EENTRO = -0.00049763 eigenvalues EBANDS = -2596.57509628 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.32858848 eV energy without entropy = -417.32809085 energy(sigma->0) = -417.32842260 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6174 total energy-change (2. order) :-0.1167053E-03 (-0.2638305E-06) number of electron 674.0000011 magnetization -0.0070960 augmentation part 200.2156626 magnetization -0.0051789 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.084298 electrons x Angstroem Tr[quadrupol] -14310.361257 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000208 eV added-field ion interaction 2.708121 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18682E-02 rms(broyden)= 0.18679E-02 rms(prec ) = 0.27079E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0939 12.2301 4.2923 2.5821 2.5821 2.6404 2.0599 1.6479 1.6479 1.1752 1.1752 1.2451 0.7883 0.7883 0.9505 0.9505 0.7282 0.7282 0.7269 0.6192 0.6192 0.0134 0.4120 0.3755 0.3755 0.3832 0.3393 0.3393 0.1635 0.1734 0.1833 0.2026 0.3051 0.2400 0.2400 0.2925 0.2733 0.2297 0.2297 0.2607 0.2571 0.2380 0.2409 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.36025060 Ewald energy TEWEN = 355125.16993987 -Hartree energ DENC = -404977.05319564 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.98821088 PAW double counting = 61640.07110054 -60018.58173580 entropy T*S EENTRO = -0.00050218 eigenvalues EBANDS = -2600.23340676 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.32870518 eV energy without entropy = -417.32820300 energy(sigma->0) = -417.32853779 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3115 total energy-change (2. order) :-0.2851388E-04 (-0.4364582E-07) number of electron 674.0000011 magnetization -0.0062024 augmentation part 200.2156275 magnetization -0.0045307 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.083034 electrons x Angstroem Tr[quadrupol] -14310.449858 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000202 eV added-field ion interaction 4.401715 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22279E-02 rms(broyden)= 0.22277E-02 rms(prec ) = 0.32663E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0894 12.2230 4.4994 2.6629 2.6629 2.4411 2.2633 1.6593 1.6593 1.1856 1.1856 1.2495 0.9849 0.9849 0.7876 0.7876 0.7362 0.7362 0.7317 0.6209 0.6209 0.0018 0.4141 0.4141 0.4169 0.3830 0.1635 0.3415 0.3415 0.1733 0.1829 0.2059 0.2059 0.2245 0.2719 0.2719 0.3051 0.2901 0.2901 0.2363 0.2435 0.2589 0.2589 0.2677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.05385117 Ewald energy TEWEN = 355125.16993987 -Hartree energ DENC = -404977.10569333 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.98837847 PAW double counting = 61640.04570762 -60018.55642269 entropy T*S EENTRO = -0.00050496 eigenvalues EBANDS = -2601.87462316 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.32873370 eV energy without entropy = -417.32822874 energy(sigma->0) = -417.32856538 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2553 total energy-change (2. order) :-0.4907015E-05 (-0.1357068E-07) number of electron 674.0000011 magnetization -0.0062024 augmentation part 200.2156275 magnetization -0.0045307 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.082568 electrons x Angstroem Tr[quadrupol] -14310.487369 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000199 eV added-field ion interaction 5.116107 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.76824478 Ewald energy TEWEN = 355125.16993987 -Hartree energ DENC = -404977.11640086 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.98842214 PAW double counting = 61640.04142310 -60018.55213913 entropy T*S EENTRO = -0.00050564 eigenvalues EBANDS = -2602.57835617 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.32873860 eV energy without entropy = -417.32823296 energy(sigma->0) = -417.32857006 -------------------------------------------------------------------------------------------------------- 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 -73.9563 2 -73.9479 3 -73.9528 4 -73.9542 5 -73.9492 6 -73.9391 7 -73.9454 8 -73.9448 9 -73.9584 10 -73.9475 11 -73.9572 12 -73.9413 13 -73.9543 14 -73.9593 15 -73.9570 16 -73.9516 17 -74.4800 18 -74.4810 19 -74.4660 20 -74.4703 21 -74.4741 22 -74.4723 23 -74.4590 24 -74.4811 25 -74.4638 26 -74.4683 27 -74.4738 28 -74.4719 29 -74.4790 30 -74.4825 31 -74.4783 32 -74.4671 33 -74.4814 34 -74.4683 35 -74.4998 36 -74.4839 37 -74.4797 38 -74.4748 39 -74.4770 40 -74.4864 41 -74.4626 42 -74.4616 43 -74.4647 44 -74.4621 45 -74.4577 46 -74.4744 47 -74.5273 48 -74.4674 49 -73.9418 50 -73.9715 51 -73.9888 52 -73.9802 53 -74.1406 54 -73.9384 55 -73.9640 56 -73.9802 57 -73.9794 58 -73.9610 59 -73.9770 60 -73.9608 61 -73.9758 62 -73.9658 63 -73.9472 64 -73.9824 65 -40.4244 66 -39.8111 67 -39.8457 68 -40.5781 69 -76.7977 70 -76.9529 71 -76.8564 72 -75.8016 73 -94.8465 E-fermi : -0.3060 XC(G=0): -5.1274 alpha+bet : -5.3762 Fermi energy: -0.3060493603 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.2478 1.00000 2 -21.4154 1.00000 3 -20.8848 1.00000 4 -20.5831 1.00000 5 -12.4777 1.00000 6 -9.9120 1.00000 7 -9.8074 1.00000 8 -9.1889 1.00000 9 -8.5519 1.00000 10 -8.0804 1.00000 11 -8.0705 1.00000 12 -8.0701 1.00000 13 -8.0645 1.00000 14 -8.0614 1.00000 15 -8.0587 1.00000 16 -7.4951 1.00000 17 -7.3841 1.00000 18 -7.2497 1.00000 19 -7.1465 1.00000 20 -7.1383 1.00000 21 -7.1345 1.00000 22 -7.0590 1.00000 23 -6.9957 1.00000 24 -6.9937 1.00000 25 -6.9916 1.00000 26 -6.9805 1.00000 27 -6.9760 1.00000 28 -6.9733 1.00000 29 -6.9704 1.00000 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Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.77546 E6 (eV) : -19.9780 E8 (eV) : -17.7975 % 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 390559.15384390230.64433************ -219.90630 -214.81776 -20.25226 Hartree400813.98392400517.49613************ -163.65881 -177.92870 23.07514 E(xc) -2991.50735 -2991.40694 -3009.60284 -0.21110 -0.16692 -0.21321 Local ************************809866.38096 371.49574 395.41026 -10.95721 n-local 307.17236 301.75617 242.24871 0.82788 2.20265 1.46182 augment 3337.41902 3338.36768 3448.90480 0.34137 -1.20741 -0.31792 Kinetic 9879.23147 9863.79016 10142.27944 10.84958 -1.88501 8.29365 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -39.75192 -39.68375 -26.84102 0.02230 0.01902 -0.01523 ------------------------------------------------------------------------------------- Total -66.77587 -67.23015 -1.12373 -0.23934 1.62612 1.07477 in kB -34.59371 -34.82905 -0.58216 -0.12399 0.84242 0.55679 external pressure = -23.33 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086898730 0.000000000 0.000000000 0.090196549 -0.052074996 0.000000000 5.543448940 9.601536190 0.000000000 0.000000000 0.104150001 0.000000000 0.000000000 0.000000000 29.052412550 0.000000000 0.000000000 0.034420549 length of vectors 11.086898730 11.086898726 29.052412550 0.104150001 0.104150001 0.034420549 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.343E+00 -.406E-01 0.288E+04 0.329E+00 0.521E-01 -.287E+04 0.120E-01 -.839E-02 -.104E+01 -.517E-04 -.413E-03 -.495E-01 0.140E+00 0.304E+00 0.288E+04 -.145E+00 -.288E+00 -.288E+04 0.756E-02 -.111E-01 -.983E+00 0.147E-03 0.138E-02 -.488E-01 0.563E+00 -.475E+00 0.287E+04 -.525E+00 0.467E+00 -.287E+04 -.352E-01 0.149E-01 -.101E+01 -.430E-03 -.561E-03 -.485E-01 0.129E+01 0.786E-01 0.287E+04 -.128E+01 -.426E-01 -.287E+04 -.101E-01 -.363E-01 -.100E+01 -.153E-03 0.897E-03 -.486E-01 0.512E+00 0.301E-01 0.287E+04 -.521E+00 -.502E-01 -.287E+04 0.588E-02 0.257E-01 -.104E+01 0.376E-03 -.141E-02 -.496E-01 0.599E+00 0.157E+01 0.287E+04 -.586E+00 -.152E+01 -.287E+04 -.760E-02 -.546E-01 -.105E+01 0.601E-03 0.544E-03 -.493E-01 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-.191E+02 0.976E-03 0.118E-03 0.298E-01 ----------------------------------------------------------------------------------------------- -.450E+02 -.971E+01 0.365E+02 -.313E-12 -.341E-12 0.225E-10 0.450E+02 0.972E+01 -.296E+02 0.133E-02 -.170E-02 -.691E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 10.99185 6.36084 0.03365 -0.001880 0.002729 0.010264 9.60753 8.76176 0.03073 0.002847 0.006375 -0.000191 8.22229 6.36093 0.03748 0.002204 0.006961 0.014975 6.83527 8.76169 0.03732 -0.002326 0.000641 0.026959 12.37801 3.95949 0.03582 -0.002944 0.004181 0.009342 10.99346 1.55968 0.03434 0.006414 -0.002409 0.025958 9.60782 3.96057 0.03391 -0.000883 0.006838 0.019747 2.67647 1.56053 0.02979 0.003838 0.001075 -0.005395 15.15097 8.76164 0.04028 0.004434 0.002421 0.033440 13.76343 6.36128 0.03534 -0.002887 0.007598 0.002877 12.37741 8.76155 0.03550 -0.000265 0.005549 0.008664 5.44983 6.36032 0.03563 0.005229 0.004343 0.017857 8.22132 1.55965 0.03405 -0.002596 0.003416 0.019235 6.83616 3.96017 0.03940 0.004632 0.003247 0.019689 5.44939 1.55937 0.03641 -0.000053 -0.000163 0.007027 4.06338 3.95943 0.03627 0.003125 0.001855 0.003417 12.37805 7.15839 2.33100 -0.004800 0.002344 -0.039832 10.99178 4.75775 2.33284 -0.018122 -0.003090 -0.016748 9.60546 7.16102 2.33314 -0.000358 -0.001862 -0.039056 13.76646 4.75851 2.33015 -0.020079 -0.001120 -0.071361 10.99192 9.55896 2.33333 0.002142 -0.006128 -0.032371 4.06419 2.35846 2.33191 -0.004064 -0.016963 -0.059928 8.22234 9.56045 2.32629 0.002490 -0.015007 -0.021150 12.38173 2.35760 2.33417 -0.021191 -0.023878 -0.046038 8.21767 4.76095 2.33768 0.019501 -0.006359 -0.028216 6.83205 7.15631 2.33894 0.009453 0.005278 -0.021035 5.44837 4.75886 2.33782 0.013831 -0.006787 -0.068281 15.15300 7.15465 2.33755 0.000946 0.015199 -0.033608 9.60795 2.35752 2.33085 0.006278 -0.013512 -0.022420 13.76388 9.55812 2.33367 -0.001046 0.004351 -0.022056 6.83214 2.35943 2.33567 0.023941 -0.014467 -0.034826 16.53687 9.54958 2.34280 0.001835 -0.009758 0.001035 5.45428 3.15255 4.59175 0.012522 -0.026978 -0.066540 4.05883 5.55017 4.58030 -0.006320 -0.012815 -0.050825 2.67331 3.15047 4.58374 -0.056906 -0.029213 -0.085729 12.37301 5.54882 4.58110 -0.019991 -0.010468 -0.035685 6.83915 0.75560 4.58895 -0.000922 -0.007337 -0.010443 10.99117 7.95113 4.58685 0.004454 -0.002143 -0.011537 4.06226 0.75134 4.58495 -0.003011 0.000194 -0.010354 13.76376 7.95787 4.58498 -0.002909 0.009184 -0.014230 9.60432 5.54692 4.59387 -0.005687 0.012156 -0.012766 8.22754 3.15199 4.59118 0.018638 -0.010535 -0.014961 6.83521 5.55232 4.59820 0.007652 -0.024925 -0.041521 10.98775 3.15257 4.59364 -0.006222 -0.021159 -0.016580 8.22117 7.95427 4.58709 -0.000145 -0.011762 -0.001043 1.28738 0.75174 4.58459 -0.006366 -0.027029 0.004610 5.45051 7.93634 4.61785 -0.006409 -0.003091 0.011659 9.60672 0.75349 4.58917 0.016658 -0.021722 0.000702 6.85089 3.92301 6.88494 -0.007327 -0.037283 -0.014589 5.45042 1.53658 6.88135 -0.001635 -0.025594 0.043560 4.03944 3.90983 6.83996 -0.040779 -0.038130 -0.073706 8.22039 1.54436 6.90055 0.006888 -0.025414 0.004904 5.44145 6.32926 6.88456 0.021009 -0.026116 -0.019774 15.14120 8.75573 6.88542 -0.009797 -0.013261 0.066091 13.73632 6.35337 6.85090 -0.013052 -0.010872 -0.013460 12.37278 8.75029 6.88086 -0.010916 0.002574 0.038315 2.67210 1.53560 6.88051 -0.026979 -0.034680 0.030514 12.36603 3.94221 6.88301 -0.018172 -0.004979 0.035993 10.98878 1.54452 6.88328 -0.007286 -0.010730 0.054634 9.60525 3.93823 6.91712 0.009582 0.002418 0.028268 9.60462 8.74107 6.88070 0.000073 -0.002576 0.033237 8.22873 6.34138 6.89211 0.006505 0.031307 -0.111314 6.84178 8.75060 6.88362 -0.004234 -0.001109 0.060521 10.98666 6.34215 6.88316 -0.015610 0.006026 0.040026 8.56202 3.26670 9.48902 -0.060322 -0.171500 -0.379945 8.13711 5.38569 8.93779 -0.144452 0.157524 0.451588 5.51347 4.84071 9.50120 -0.058866 0.012332 0.298516 4.94316 6.28881 9.47692 -0.121050 0.143677 0.343490 8.03471 5.71964 9.90422 -0.020382 -0.349093 -0.290271 4.85615 5.42434 9.03815 0.107216 0.294402 0.076670 8.53553 3.29573 10.47350 -0.124034 0.138942 -0.033034 6.28397 4.31956 11.11004 0.213006 -0.049620 -0.837421 7.73125 4.59591 11.05289 0.345938 0.236501 0.864456 ----------------------------------------------------------------------------------- total drift: -0.000385 0.000233 -0.011095 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.1041969202 eV energy without entropy= -455.1036912805 energy(sigma->0) = -455.10402837 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 7.201 7.790 2 0.375 0.214 7.202 7.790 3 0.375 0.214 7.201 7.790 4 0.375 0.214 7.201 7.790 5 0.375 0.214 7.202 7.791 6 0.375 0.213 7.203 7.791 7 0.375 0.213 7.202 7.791 8 0.374 0.213 7.202 7.790 9 0.375 0.214 7.201 7.790 10 0.374 0.213 7.202 7.790 11 0.375 0.214 7.201 7.790 12 0.375 0.213 7.202 7.790 13 0.375 0.213 7.202 7.790 14 0.375 0.214 7.201 7.790 15 0.375 0.214 7.201 7.790 16 0.375 0.214 7.202 7.790 17 0.366 0.273 7.196 7.835 18 0.365 0.273 7.196 7.834 19 0.365 0.272 7.197 7.835 20 0.366 0.274 7.198 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 7.198 7.836 24 0.365 0.273 7.196 7.834 25 0.365 0.272 7.198 7.836 26 0.365 0.273 7.197 7.835 27 0.366 0.274 7.197 7.837 28 0.365 0.273 7.197 7.836 29 0.365 0.272 7.195 7.832 30 0.366 0.273 7.196 7.835 31 0.366 0.273 7.196 7.835 32 0.365 0.272 7.197 7.834 33 0.366 0.275 7.199 7.839 34 0.367 0.275 7.201 7.843 35 0.367 0.276 7.196 7.839 36 0.366 0.275 7.198 7.839 37 0.366 0.273 7.198 7.837 38 0.365 0.273 7.198 7.837 39 0.365 0.273 7.198 7.836 40 0.366 0.274 7.198 7.838 41 0.365 0.273 7.200 7.837 42 0.366 0.273 7.200 7.838 43 0.366 0.274 7.199 7.839 44 0.366 0.273 7.200 7.839 45 0.365 0.273 7.201 7.839 46 0.366 0.273 7.198 7.837 47 0.367 0.276 7.189 7.831 48 0.366 0.273 7.199 7.838 49 0.376 0.217 7.220 7.812 50 0.376 0.216 7.203 7.795 51 0.370 0.213 7.219 7.802 52 0.377 0.218 7.202 7.796 53 0.357 0.226 7.196 7.778 54 0.375 0.213 7.208 7.796 55 0.375 0.213 7.213 7.801 56 0.376 0.216 7.202 7.794 57 0.376 0.216 7.202 7.794 58 0.376 0.215 7.205 7.795 59 0.376 0.216 7.201 7.794 60 0.377 0.219 7.206 7.802 61 0.376 0.215 7.202 7.794 62 0.378 0.220 7.216 7.815 63 0.374 0.213 7.207 7.794 64 0.376 0.216 7.202 7.794 65 1.149 0.632 0.344 2.125 66 1.104 0.624 0.310 2.039 67 1.137 0.656 0.341 2.134 68 1.175 0.632 0.355 2.161 69 0.151 0.631 0.000 0.782 70 0.148 0.639 0.000 0.787 71 0.150 0.634 0.000 0.784 72 0.153 0.626 0.000 0.780 73 0.521 0.669 0.100 1.290 -------------------------------------------------- tot 29.38 21.37 462.31 513.05 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): 6330.845 User time (sec): 5108.611 System time (sec): 1222.234 Elapsed time (sec): 6335.608 Maximum memory used (kb): 220216. Average memory used (kb): N/A Minor page faults: 164072 Major page faults: 0 Voluntary context switches: 3850