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 21:22:41 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.660 0.663 0.001- 3 2.77 7 2.77 2 2.77 10 2.77 11 2.77 5 2.77 17 2.80 19 2.80 18 2.80 2 0.410 0.913 0.001- 11 2.77 15 2.77 1 2.77 3 2.77 8 2.77 4 2.77 23 2.80 21 2.80 19 2.80 3 0.410 0.663 0.001- 1 2.77 7 2.77 2 2.77 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 9 2.77 8 2.77 12 2.77 3 2.77 2 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 4 2.77 5 2.77 9 2.77 7 2.77 13 2.77 29 2.80 24 2.80 32 2.82 7 0.660 0.413 0.001- 5 2.77 1 2.77 3 2.77 14 2.77 6 2.77 13 2.77 18 2.80 29 2.80 25 2.81 8 0.160 0.163 0.001- 6 2.77 5 2.77 16 2.77 4 2.77 2 2.77 15 2.77 23 2.80 24 2.80 22 2.80 9 0.910 0.913 0.001- 4 2.77 6 2.77 13 2.77 12 2.77 10 2.77 11 2.77 30 2.80 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 17 2.80 30 2.80 12 0.160 0.662 0.001- 14 2.77 4 2.77 3 2.77 9 2.77 16 2.77 10 2.77 28 2.80 26 2.80 27 2.80 13 0.660 0.162 0.001- 14 2.77 9 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 2.79 22 2.80 27 2.80 17 0.744 0.746 0.080- 38 2.77 40 2.77 36 2.77 30 2.77 21 2.77 20 2.77 19 2.77 18 2.77 28 2.78 10 2.80 1 2.80 11 2.80 18 0.744 0.496 0.080- 36 2.75 41 2.77 29 2.77 17 2.77 25 2.77 44 2.77 24 2.77 19 2.77 20 2.77 7 2.80 5 2.80 1 2.80 19 0.493 0.746 0.080- 38 2.76 45 2.76 23 2.77 21 2.77 25 2.77 17 2.77 26 2.77 18 2.77 41 2.78 3 2.80 1 2.80 2 2.80 20 0.994 0.496 0.080- 34 2.76 36 2.76 35 2.77 28 2.77 27 2.77 22 2.77 24 2.77 17 2.77 18 2.77 16 2.79 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 17 2.77 30 2.77 31 2.77 11 2.80 15 2.80 2 2.80 22 0.244 0.246 0.080- 35 2.76 31 2.77 39 2.77 24 2.77 33 2.77 23 2.77 21 2.77 27 2.77 20 2.77 15 2.80 16 2.80 8 2.80 23 0.244 0.996 0.080- 39 2.77 19 2.77 24 2.77 21 2.77 46 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 0.245 0.080- 35 2.75 46 2.77 23 2.77 22 2.77 20 2.77 29 2.77 44 2.77 18 2.77 32 2.78 6 2.80 5 2.80 8 2.80 25 0.493 0.496 0.080- 41 2.76 43 2.77 26 2.77 27 2.77 42 2.77 19 2.77 31 2.77 18 2.77 29 2.78 14 2.80 3 2.80 7 2.81 26 0.244 0.745 0.080- 45 2.76 32 2.76 28 2.77 25 2.77 27 2.77 43 2.77 19 2.77 23 2.78 47 2.78 12 2.80 3 2.80 4 2.81 27 0.244 0.496 0.080- 34 2.75 28 2.77 26 2.77 33 2.77 43 2.77 25 2.77 20 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 32 2.76 26 2.77 27 2.77 20 2.77 17 2.78 30 2.78 47 2.78 12 2.80 9 2.80 10 2.80 29 0.744 0.245 0.080- 42 2.77 44 2.77 18 2.77 48 2.77 30 2.77 24 2.77 31 2.78 25 2.78 32 2.78 6 2.80 13 2.80 7 2.80 30 0.744 0.995 0.080- 40 2.76 37 2.76 48 2.77 17 2.77 21 2.77 29 2.77 32 2.77 31 2.77 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 2.77 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 2.76 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 37 2.77 27 2.77 43 2.77 22 2.77 42 2.77 39 2.78 34 2.78 35 2.78 49 2.79 50 2.81 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 2.78 40 2.78 43 2.78 51 2.79 55 2.79 53 2.80 35 0.077 0.328 0.158- 51 2.74 24 2.75 22 2.76 46 2.77 20 2.77 44 2.77 36 2.77 39 2.77 34 2.77 33 2.78 58 2.81 57 2.81 36 0.827 0.578 0.158- 18 2.75 20 2.76 55 2.77 17 2.77 44 2.77 41 2.77 35 2.77 38 2.77 34 2.77 40 2.78 64 2.80 58 2.81 37 0.578 0.079 0.158- 30 2.76 31 2.77 33 2.77 40 2.77 48 2.77 21 2.77 42 2.77 39 2.78 38 2.78 50 2.79 56 2.80 52 2.81 38 0.577 0.828 0.158- 19 2.76 17 2.77 21 2.77 45 2.77 36 2.77 40 2.77 39 2.77 41 2.78 37 2.78 61 2.79 56 2.80 64 2.80 39 0.327 0.078 0.158- 21 2.76 23 2.77 22 2.77 45 2.77 35 2.77 38 2.77 33 2.78 46 2.78 37 2.78 57 2.80 50 2.80 61 2.81 40 0.827 0.829 0.158- 30 2.76 28 2.76 17 2.77 37 2.77 48 2.77 38 2.77 47 2.77 55 2.78 34 2.78 36 2.78 54 2.80 56 2.80 41 0.577 0.578 0.158- 42 2.76 25 2.76 44 2.77 36 2.77 43 2.77 18 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 37 2.77 25 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 41 2.77 33 2.77 27 2.77 26 2.77 45 2.77 42 2.77 34 2.78 53 2.79 62 2.80 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 35 2.77 46 2.77 24 2.77 18 2.77 58 2.79 59 2.80 60 2.82 45 0.327 0.828 0.158- 26 2.76 19 2.76 39 2.77 38 2.77 47 2.77 46 2.77 43 2.77 23 2.77 41 2.78 61 2.79 63 2.80 62 2.81 46 0.077 0.078 0.158- 32 2.75 24 2.77 48 2.77 35 2.77 23 2.77 45 2.77 44 2.77 39 2.78 47 2.78 57 2.79 59 2.80 63 2.80 47 0.078 0.826 0.159- 43 2.76 34 2.76 45 2.77 40 2.77 53 2.78 26 2.78 63 2.78 28 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 2.77 46 2.77 42 2.77 44 2.77 37 2.77 40 2.77 29 2.77 47 2.79 59 2.79 54 2.80 52 2.81 49 0.414 0.408 0.237- 52 2.74 60 2.76 50 2.77 42 2.78 62 2.78 53 2.79 33 2.79 43 2.81 51 2.81 50 0.412 0.160 0.237- 56 2.76 51 2.76 49 2.77 52 2.77 61 2.77 57 2.78 37 2.79 39 2.80 33 2.81 51 0.161 0.407 0.235- 57 2.74 35 2.74 58 2.76 33 2.76 50 2.76 34 2.79 53 2.80 55 2.81 49 2.81 52 0.661 0.161 0.238- 49 2.74 54 2.76 60 2.77 59 2.77 56 2.77 50 2.77 37 2.81 48 2.81 42 2.81 53 0.161 0.659 0.237- 68 2.66 47 2.78 62 2.79 43 2.79 49 2.79 55 2.79 54 2.80 34 2.80 51 2.80 63 2.80 54 0.910 0.912 0.237- 52 2.76 59 2.77 56 2.77 55 2.78 47 2.79 63 2.79 53 2.80 40 2.80 48 2.80 55 0.908 0.662 0.236- 64 2.75 56 2.76 36 2.77 58 2.77 40 2.78 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 2.80 37 2.80 40 2.80 57 0.161 0.160 0.237- 51 2.74 63 2.75 61 2.77 59 2.77 50 2.78 58 2.78 46 2.79 39 2.80 35 2.81 58 0.910 0.411 0.237- 60 2.76 51 2.76 59 2.76 64 2.77 55 2.77 57 2.78 44 2.79 35 2.81 36 2.81 59 0.911 0.161 0.237- 60 2.76 58 2.76 54 2.77 52 2.77 57 2.77 63 2.77 48 2.79 44 2.80 46 2.80 60 0.661 0.410 0.238- 49 2.76 58 2.76 59 2.76 52 2.77 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 2.28 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 2.80 53 2.80 46 2.80 64 0.661 0.661 0.237- 55 2.75 62 2.76 61 2.77 58 2.77 60 2.77 56 2.78 41 2.79 36 2.80 38 2.80 65 0.603 0.339 0.326- 71 1.01 66 2.23 66 0.453 0.561 0.308- 69 1.02 65 2.23 62 2.28 67 0.245 0.504 0.328- 70 1.00 68 1.57 68 0.117 0.656 0.327- 70 0.98 67 1.57 53 2.66 69 0.426 0.598 0.341- 66 1.02 70 0.156 0.566 0.311- 68 0.98 67 1.00 71 0.596 0.343 0.361- 65 1.01 72 0.345 0.448 0.382- 73 0.458 0.480 0.381- 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) 0.660178740 0.662501190 0.001140220 0.410308180 0.912573760 0.001023010 0.410384790 0.662528010 0.001283990 0.160249870 0.912542520 0.001293060 0.910258160 0.412404200 0.001218500 0.910390660 0.162441430 0.001182850 0.660337890 0.412533200 0.001160540 0.160153410 0.162554340 0.000981200 0.910325130 0.912543160 0.001407080 0.910131150 0.662566760 0.001192730 0.660131270 0.912550670 0.001204750 0.160365460 0.662448790 0.001220600 0.660307980 0.162461600 0.001164460 0.410390120 0.412477350 0.001361190 0.410320550 0.162416610 0.001236570 0.160333800 0.412387810 0.001229300 0.743678500 0.745552710 0.080184890 0.743623360 0.495504420 0.080278310 0.493471480 0.745818720 0.080263460 0.993838100 0.495589560 0.080111980 0.493679870 0.995550870 0.080278380 0.243791280 0.245569850 0.080191840 0.243804530 0.995686870 0.080032600 0.994017120 0.245457220 0.080293480 0.493350790 0.495837940 0.080439580 0.243586300 0.745347530 0.080492140 0.243678540 0.495606740 0.080389940 0.994172110 0.745209590 0.080425980 0.743900310 0.245488600 0.080197930 0.743718620 0.995493230 0.080301710 0.493470300 0.245692190 0.080359490 0.994335140 0.994509350 0.080660620 0.327926980 0.328232060 0.157979750 0.077048910 0.578007840 0.157586820 0.076915870 0.327995270 0.157674450 0.826996930 0.577873910 0.157655880 0.577540080 0.078688830 0.157968680 0.577340650 0.828102650 0.157889180 0.327281730 0.078259560 0.157823630 0.827014810 0.828875300 0.157822880 0.577378050 0.577757640 0.158145760 0.578077140 0.328242490 0.158049970 0.327479080 0.578191110 0.158246320 0.826887150 0.328291010 0.158131650 0.327353750 0.828390120 0.157917100 0.077005370 0.078202350 0.157830340 0.078374220 0.826493320 0.159031260 0.827362150 0.078392130 0.157989740 0.413686180 0.408421520 0.236945360 0.411648530 0.159998260 0.236917410 0.160705150 0.406934150 0.235240220 0.661091140 0.160767640 0.237513600 0.161393790 0.658936830 0.236911300 0.909736620 0.911864310 0.237091220 0.908079630 0.661674690 0.235758440 0.660263870 0.911398980 0.236882050 0.161038420 0.159816230 0.236869090 0.910020020 0.410573240 0.236965170 0.910682680 0.160852640 0.236983520 0.661320780 0.410190560 0.238114400 0.411119370 0.910370770 0.236866060 0.411928040 0.660487300 0.237117860 0.161432350 0.911358630 0.237009770 0.660633290 0.660537150 0.236960600 0.603317610 0.338876830 0.325898130 0.453104500 0.560595720 0.308056720 0.244724360 0.503892660 0.327512790 0.116936130 0.656108470 0.326790140 0.426153130 0.597728600 0.340792290 0.155683310 0.565975350 0.310948610 0.595728150 0.343162380 0.360719000 0.344989450 0.447620300 0.381695710 0.458081300 0.480333840 0.381276100 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) 0.66017874 0.66250119 0.00114022 0.41030818 0.91257376 0.00102301 0.41038479 0.66252801 0.00128399 0.16024987 0.91254252 0.00129306 0.91025816 0.41240420 0.00121850 0.91039066 0.16244143 0.00118285 0.66033789 0.41253320 0.00116054 0.16015341 0.16255434 0.00098120 0.91032513 0.91254316 0.00140708 0.91013115 0.66256676 0.00119273 0.66013127 0.91255067 0.00120475 0.16036546 0.66244879 0.00122060 0.66030798 0.16246160 0.00116446 0.41039012 0.41247735 0.00136119 0.41032055 0.16241661 0.00123657 0.16033380 0.41238781 0.00122930 0.74367850 0.74555271 0.08018489 0.74362336 0.49550442 0.08027831 0.49347148 0.74581872 0.08026346 0.99383810 0.49558956 0.08011198 0.49367987 0.99555087 0.08027838 0.24379128 0.24556985 0.08019184 0.24380453 0.99568687 0.08003260 0.99401712 0.24545722 0.08029348 0.49335079 0.49583794 0.08043958 0.24358630 0.74534753 0.08049214 0.24367854 0.49560674 0.08038994 0.99417211 0.74520959 0.08042598 0.74390031 0.24548860 0.08019793 0.74371862 0.99549323 0.08030171 0.49347030 0.24569219 0.08035949 0.99433514 0.99450935 0.08066062 0.32792698 0.32823206 0.15797975 0.07704891 0.57800784 0.15758682 0.07691587 0.32799527 0.15767445 0.82699693 0.57787391 0.15765588 0.57754008 0.07868883 0.15796868 0.57734065 0.82810265 0.15788918 0.32728173 0.07825956 0.15782363 0.82701481 0.82887530 0.15782288 0.57737805 0.57775764 0.15814576 0.57807714 0.32824249 0.15804997 0.32747908 0.57819111 0.15824632 0.82688715 0.32829101 0.15813165 0.32735375 0.82839012 0.15791710 0.07700537 0.07820235 0.15783034 0.07837422 0.82649332 0.15903126 0.82736215 0.07839213 0.15798974 0.41368618 0.40842152 0.23694536 0.41164853 0.15999826 0.23691741 0.16070515 0.40693415 0.23524022 0.66109114 0.16076764 0.23751360 0.16139379 0.65893683 0.23691130 0.90973662 0.91186431 0.23709122 0.90807963 0.66167469 0.23575844 0.66026387 0.91139898 0.23688205 0.16103842 0.15981623 0.23686909 0.91002002 0.41057324 0.23696517 0.91068268 0.16085264 0.23698352 0.66132078 0.41019056 0.23811440 0.41111937 0.91037077 0.23686606 0.41192804 0.66048730 0.23711786 0.16143235 0.91135863 0.23700977 0.66063329 0.66053715 0.23696060 0.60331761 0.33887683 0.32589813 0.45310450 0.56059572 0.30805672 0.24472436 0.50389266 0.32751279 0.11693613 0.65610847 0.32679014 0.42615313 0.59772860 0.34079229 0.15568331 0.56597535 0.31094861 0.59572815 0.34316238 0.36071900 0.34498945 0.44762030 0.38169571 0.45808130 0.48033384 0.38127610 position of ions in cartesian coordinates (Angst): 10.99187635 6.36102915 0.03312614 9.60785128 8.76210998 0.02972091 8.22258480 6.36128666 0.03730301 6.83530695 8.76181003 0.03756651 12.37808166 3.95971385 0.03540036 10.99389483 1.55968727 0.03436465 9.60795604 3.96095245 0.03371649 2.67671632 1.56077138 0.02850623 15.15131894 8.76181618 0.04087907 13.76343689 6.36165872 0.03465168 12.37748658 8.76188828 0.03500089 5.45020666 6.36052603 0.03546137 8.22136529 1.55988093 0.03383037 6.83650083 3.96041620 0.03954585 5.44953057 1.55944896 0.03592534 4.06365537 3.95955648 0.03571413 12.37802160 7.15845133 2.32956450 10.99128034 4.75760362 2.33227858 9.60547632 7.16100543 2.33184715 13.76585779 4.75842110 2.32744629 10.99216414 9.55881771 2.33228061 4.06419316 2.35784780 2.32976642 8.22257546 9.56012352 2.32514011 12.38124671 2.35676638 2.33271931 8.21838255 4.76080593 2.33696386 6.83241262 7.15648128 2.33849086 5.44900995 4.75858605 2.33552170 15.15331682 7.15515685 2.33656875 9.60840092 2.35706768 2.32994335 13.76399891 9.55826427 2.33295841 6.83303735 2.35902245 2.33463706 16.53710480 9.54881752 2.34338561 5.45523088 3.15153200 4.58969287 4.05839041 5.54976319 4.57827731 2.67098349 3.14925846 4.58082317 12.37224573 5.54847726 4.58028367 6.83933589 0.75553365 4.58937126 10.99146208 7.95105756 4.58706159 4.06236727 0.75141200 4.58515721 13.76385735 7.95847619 4.58513542 9.60410195 5.54736089 4.59451586 8.22867819 3.15163215 4.59173293 6.83590029 5.55152287 4.59743737 10.98747854 3.15209801 4.59410593 8.22147621 7.95381772 4.58787274 1.28726147 0.75086269 4.58535215 5.45055056 7.93560552 4.62024177 9.60744314 0.75268487 4.58998311 6.85056063 3.92147401 6.88383435 5.45084775 1.53622908 6.88302234 4.03754041 3.90719297 6.83429592 8.22065772 1.54361631 6.90034309 5.44213928 6.32680582 6.88284483 15.14103102 8.75529817 6.88807194 13.73574676 6.35309348 6.84935146 12.37257237 8.75083029 6.88199504 2.67134976 1.53448132 6.88161852 12.36529160 3.94213382 6.88440988 10.98832505 1.54443244 6.88494299 9.60586694 3.93845951 6.91779778 9.60463270 8.74095789 6.88153049 8.22838209 6.34169271 6.88884589 6.84185415 8.75044287 6.88570562 10.98602835 6.34217135 6.88427711 8.56746765 3.25373815 9.46812692 8.13115746 5.38258009 8.94979092 5.50653743 4.83814361 9.51503669 4.93356283 6.29964922 9.49404196 8.03819457 5.73911278 9.90083820 4.86350055 5.43423281 9.03380730 8.50708080 3.29488601 10.47975720 6.30622337 4.29784251 11.08918124 7.74140710 4.61194275 11.07699055 -------------------------------------------------------------------------------------------------------- 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 4610 (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) : 0.4226581E+04 (-0.2539193E+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] -14312.182530 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 = 1353.66433429 Ewald energy TEWEN = 355074.51806223 -Hartree energ DENC = -405563.03493144 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.08274121 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00240832 eigenvalues EBANDS = 2473.54584512 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4226.58101675 eV energy without entropy = 4226.57860843 energy(sigma->0) = 4226.58021398 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11032 total energy-change (2. order) :-0.4332066E+04 (-0.3928284E+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] -14312.182530 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 = 1353.66433429 Ewald energy TEWEN = 355074.51806223 -Hartree energ DENC = -405563.03493144 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.08274121 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00009281 eigenvalues EBANDS = -1858.51814860 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -105.48547811 eV energy without entropy = -105.48538530 energy(sigma->0) = -105.48544717 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10232 total energy-change (2. order) :-0.3210145E+03 (-0.3005555E+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] -14312.182530 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 = 1353.66433429 Ewald energy TEWEN = 355074.51806223 -Hartree energ DENC = -405563.03493144 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.08274121 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00531803 eigenvalues EBANDS = -2179.53803141 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.49995008 eV energy without entropy = -426.50526811 energy(sigma->0) = -426.50172276 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10992 total energy-change (2. order) :-0.8519907E+01 (-0.8411966E+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] -14312.182530 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 = 1353.66433429 Ewald energy TEWEN = 355074.51806223 -Hartree energ DENC = -405563.03493144 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.08274121 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01085374 eigenvalues EBANDS = -2188.06347390 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.01985685 eV energy without entropy = -435.03071060 energy(sigma->0) = -435.02347477 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10968 total energy-change (2. order) :-0.2841345E+00 (-0.2832528E+00) number of electron 674.0000010 magnetization 69.7871396 augmentation part 188.6993221 magnetization 54.6191148 DIPCOR: dipole corrections for dipol direction 3 min pos 232, dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem Tr[quadrupol] -14312.182530 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) = 0.99388E+01 rms(broyden)= 0.99384E+01 rms(prec ) = 0.10006E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66433429 Ewald energy TEWEN = 355074.51806223 -Hartree energ DENC = -405563.03493144 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.08274121 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01073752 eigenvalues EBANDS = -2188.34749213 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.30399131 eV energy without entropy = -435.31472883 energy(sigma->0) = -435.30757049 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9723 total energy-change (2. order) : 0.5708247E+02 (-0.1144061E+02) number of electron 674.0000011 magnetization 66.4563234 augmentation part 198.5138723 magnetization 48.0471951 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 0.109273 electrons x Angstroem Tr[quadrupol] -14302.734036 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000349 eV added-field ion interaction -0.074551 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67625E+01 rms(broyden)= 0.67624E+01 rms(prec ) = 0.69525E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0646 1.0646 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.57743748 Ewald energy TEWEN = 355074.51806223 -Hartree energ DENC = -404826.70716126 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 378.22761088 PAW double counting = 52069.28208997 -50360.45661844 entropy T*S EENTRO = 0.00094184 eigenvalues EBANDS = -2785.61452158 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.22152555 eV energy without entropy = -378.22246739 energy(sigma->0) = -378.22183950 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9942 total energy-change (2. order) :-0.1205972E+03 (-0.1605897E+02) number of electron 674.0000010 magnetization 63.3716548 augmentation part 194.4581199 magnetization 52.6308754 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.964654 electrons x Angstroem Tr[quadrupol] -14325.791617 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.027224 eV added-field ion interaction -19.489115 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90232E+01 rms(broyden)= 0.90230E+01 rms(prec ) = 0.10105E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8805 1.4103 0.3506 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.13599916 Ewald energy TEWEN = 355074.51806223 -Hartree energ DENC = -405636.16849843 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.18000342 PAW double counting = 57200.70205088 -55537.98341286 entropy T*S EENTRO = 0.00021108 eigenvalues EBANDS = -2017.15373854 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -498.81868975 eV energy without entropy = -498.81890083 energy(sigma->0) = -498.81876011 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9922 total energy-change (2. order) : 0.1021935E+03 (-0.6147139E+01) number of electron 674.0000011 magnetization 61.8906471 augmentation part 201.0940132 magnetization 46.7343422 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.817181 electrons x Angstroem Tr[quadrupol] -14315.086308 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.019536 eV added-field ion interaction 16.509688 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44915E+01 rms(broyden)= 0.44912E+01 rms(prec ) = 0.55778E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8842 1.7877 0.5664 0.2984 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.14248923 Ewald energy TEWEN = 355074.51806223 -Hartree energ DENC = -405060.30088365 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.08752440 PAW double counting = 60370.63971671 -58742.61535519 entropy T*S EENTRO = 0.00143184 eigenvalues EBANDS = -2497.04882951 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.62521062 eV energy without entropy = -396.62664246 energy(sigma->0) = -396.62568790 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10225 total energy-change (2. order) :-0.1194137E+03 (-0.4796465E+01) number of electron 674.0000010 magnetization 59.5176075 augmentation part 197.3069355 magnetization 46.8957853 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -3.217776 electrons x Angstroem Tr[quadrupol] -14307.237375 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.302915 eV added-field ion interaction -45.808052 eV (added to PSCEN) Broyden mixing: rms(total) = 0.88884E+01 rms(broyden)= 0.88882E+01 rms(prec ) = 0.12411E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8425 2.1951 0.7476 0.3049 0.1225 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1307.54137134 Ewald energy TEWEN = 355074.51806223 -Hartree energ DENC = -404938.72025213 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.09255675 PAW double counting = 61131.71039560 -59508.69850890 entropy T*S EENTRO = 0.00400633 eigenvalues EBANDS = -2669.43720178 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -516.03893725 eV energy without entropy = -516.04294358 energy(sigma->0) = -516.04027269 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10536 total energy-change (2. order) : 0.1251841E+03 (-0.4362486E+01) number of electron 674.0000011 magnetization 57.9480111 augmentation part 201.4717405 magnetization 40.7227176 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 0.956027 electrons x Angstroem Tr[quadrupol] -14315.176425 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.026739 eV added-field ion interaction 5.052631 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40315E+01 rms(broyden)= 0.40312E+01 rms(prec ) = 0.44245E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7581 2.2924 0.7539 0.3827 0.2558 0.1056 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.67822978 Ewald energy TEWEN = 355074.51806223 -Hartree energ DENC = -405077.48636603 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.95527998 PAW double counting = 62278.16462642 -60665.73729153 entropy T*S EENTRO = -0.00143826 eigenvalues EBANDS = -2449.89657064 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.85483474 eV energy without entropy = -390.85339647 energy(sigma->0) = -390.85435532 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9786 total energy-change (2. order) : 0.1768535E+02 (-0.8061509E+00) number of electron 674.0000010 magnetization 57.0213231 augmentation part 201.5053481 magnetization 40.2964618 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 0.271219 electrons x Angstroem Tr[quadrupol] -14314.493983 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002152 eV added-field ion interaction 0.624181 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18167E+01 rms(broyden)= 0.18166E+01 rms(prec ) = 0.19177E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7263 1.9751 0.8098 0.8098 0.3584 0.2979 0.1068 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.27436691 Ewald energy TEWEN = 355074.51806223 -Hartree energ DENC = -405083.62182232 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.48047760 PAW double counting = 62623.04223535 -61012.15479116 entropy T*S EENTRO = -0.01301082 eigenvalues EBANDS = -2419.64563877 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.16948767 eV energy without entropy = -373.15647685 energy(sigma->0) = -373.16515073 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10186 total energy-change (2. order) :-0.4559109E+01 (-0.5114156E+00) number of electron 674.0000011 magnetization 56.0465455 augmentation part 200.9945878 magnetization 39.4624098 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 -0.029664 electrons x Angstroem Tr[quadrupol] -14313.575898 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000026 eV added-field ion interaction 0.020238 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12329E+01 rms(broyden)= 0.12328E+01 rms(prec ) = 0.13125E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6987 1.9365 0.8530 0.8530 0.5256 0.3081 0.3081 0.1070 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.67255012 Ewald energy TEWEN = 355074.51806223 -Hartree energ DENC = -405084.10804322 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.17135700 PAW double counting = 61910.53972949 -60290.34689982 entropy T*S EENTRO = -0.00353463 eigenvalues EBANDS = -2429.12245123 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.72859675 eV energy without entropy = -377.72506211 energy(sigma->0) = -377.72741854 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10195 total energy-change (2. order) :-0.2998013E+01 (-0.1501794E+00) number of electron 674.0000011 magnetization 53.8069377 augmentation part 200.8255529 magnetization 37.5306173 DIPCOR: dipole corrections for dipol direction 3 min pos 241, dipolmoment 0.000000 0.000000 -0.038745 electrons x Angstroem Tr[quadrupol] -14313.835375 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000044 eV added-field ion interaction 0.257638 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11825E+01 rms(broyden)= 0.11825E+01 rms(prec ) = 0.12514E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7056 1.9748 0.9604 0.9604 0.7297 0.1069 0.3288 0.3288 0.2549 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.90993207 Ewald energy TEWEN = 355074.51806223 -Hartree energ DENC = -405103.47912126 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.90406763 PAW double counting = 61876.27558639 -60254.95872515 entropy T*S EENTRO = -0.00199205 eigenvalues EBANDS = -2411.84505287 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.72660970 eV energy without entropy = -380.72461764 energy(sigma->0) = -380.72594568 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10206 total energy-change (2. order) :-0.3097868E+01 (-0.8921165E-01) number of electron 674.0000011 magnetization 51.3661048 augmentation part 200.5833649 magnetization 35.3512219 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -0.016819 electrons x Angstroem Tr[quadrupol] -14315.124804 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000008 eV added-field ion interaction -0.088891 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10024E+01 rms(broyden)= 0.10024E+01 rms(prec ) = 0.10413E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7379 2.0961 1.0653 1.0653 0.9210 0.5275 0.1069 0.3359 0.2986 0.2242 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.56343845 Ewald energy TEWEN = 355074.51806223 -Hartree energ DENC = -405149.99741465 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.67505342 PAW double counting = 61948.46637245 -60326.73329561 entropy T*S EENTRO = -0.00676440 eigenvalues EBANDS = -2366.26056318 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.82447797 eV energy without entropy = -383.81771358 energy(sigma->0) = -383.82222317 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10304 total energy-change (2. order) :-0.3245151E+01 (-0.6578720E-01) number of electron 674.0000011 magnetization 48.9389279 augmentation part 200.4156114 magnetization 33.1135457 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 0.027525 electrons x Angstroem Tr[quadrupol] -14316.214618 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000022 eV added-field ion interaction 0.145470 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86781E+00 rms(broyden)= 0.86779E+00 rms(prec ) = 0.92876E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7232 2.1438 1.1128 1.1128 0.9898 0.5731 0.1069 0.3657 0.3071 0.3071 0.2127 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.79778569 Ewald energy TEWEN = 355074.51806223 -Hartree energ DENC = -405189.90897418 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.39911995 PAW double counting = 62005.63423855 -60384.04247230 entropy T*S EENTRO = -0.00478042 eigenvalues EBANDS = -2327.41324221 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.06962938 eV energy without entropy = -387.06484896 energy(sigma->0) = -387.06803591 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10648 total energy-change (2. order) :-0.3094440E+01 (-0.6521503E-01) number of electron 674.0000010 magnetization 44.6113800 augmentation part 200.3024978 magnetization 29.2119214 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.033296 electrons x Angstroem Tr[quadrupol] -14316.957569 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000032 eV added-field ion interaction 0.275310 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67670E+00 rms(broyden)= 0.67668E+00 rms(prec ) = 0.71473E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7780 1.9542 1.9542 1.0952 0.8248 0.8248 0.6667 0.1069 0.3256 0.3117 0.2808 0.2127 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.92761529 Ewald energy TEWEN = 355074.51806223 -Hartree energ DENC = -405215.86210539 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.39447905 PAW double counting = 61987.94331924 -60366.33359047 entropy T*S EENTRO = -0.00799067 eigenvalues EBANDS = -2302.69449228 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.16406968 eV energy without entropy = -390.15607901 energy(sigma->0) = -390.16140612 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12088 total energy-change (2. order) :-0.5857474E+01 (-0.2081938E+00) number of electron 674.0000010 magnetization 40.1907911 augmentation part 200.1574108 magnetization 26.1034365 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 -0.043625 electrons x Angstroem Tr[quadrupol] -14317.768040 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000056 eV added-field ion interaction 0.029763 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71896E+00 rms(broyden)= 0.71893E+00 rms(prec ) = 0.76770E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8265 2.4542 2.4542 0.9984 0.8738 0.8738 0.6944 0.1069 0.3539 0.3187 0.3187 0.2585 0.2120 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.68204533 Ewald energy TEWEN = 355074.51806223 -Hartree energ DENC = -405241.25815352 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.02317695 PAW double counting = 61817.38134698 -60194.54941967 entropy T*S EENTRO = -0.01054864 eigenvalues EBANDS = -2280.75868692 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.02154394 eV energy without entropy = -396.01099531 energy(sigma->0) = -396.01802773 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12022 total energy-change (2. order) :-0.4491879E+01 (-0.1970238E+00) number of electron 674.0000010 magnetization 37.4389975 augmentation part 200.1101074 magnetization 24.9029244 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.121894 electrons x Angstroem Tr[quadrupol] -14317.991174 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000435 eV added-field ion interaction -3.553700 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68029E+00 rms(broyden)= 0.68028E+00 rms(prec ) = 0.76764E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8183 2.5979 2.5979 0.8975 0.8975 0.8407 0.8407 0.1069 0.3929 0.3929 0.3027 0.3027 0.2569 0.2113 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.09820268 Ewald energy TEWEN = 355074.51806223 -Hartree energ DENC = -405251.31536008 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.46519299 PAW double counting = 61628.60060358 -60004.21632035 entropy T*S EENTRO = -0.01631579 eigenvalues EBANDS = -2270.59812147 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.51342289 eV energy without entropy = -400.49710710 energy(sigma->0) = -400.50798430 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11304 total energy-change (2. order) :-0.2772334E+01 (-0.8283426E-01) number of electron 674.0000010 magnetization 34.5667626 augmentation part 200.1106492 magnetization 23.2946105 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.126861 electrons x Angstroem Tr[quadrupol] -14317.991086 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000471 eV added-field ion interaction -5.591067 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64852E+00 rms(broyden)= 0.64851E+00 rms(prec ) = 0.70811E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8077 2.7492 2.6602 0.9657 0.9657 0.7801 0.7801 0.4725 0.4725 0.1069 0.3087 0.3087 0.2884 0.2113 0.2384 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.06079982 Ewald energy TEWEN = 355074.51806223 -Hartree energ DENC = -405246.96274710 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.54956078 PAW double counting = 61561.11900245 -59936.17830196 entropy T*S EENTRO = -0.02087885 eigenvalues EBANDS = -2274.32188785 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.28575715 eV energy without entropy = -403.26487830 energy(sigma->0) = -403.27879753 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11534 total energy-change (2. order) :-0.2381691E+01 (-0.7166807E-01) number of electron 674.0000010 magnetization 29.8776202 augmentation part 200.0777155 magnetization 19.7310488 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.113616 electrons x Angstroem Tr[quadrupol] -14318.071061 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000378 eV added-field ion interaction -5.007322 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57642E+00 rms(broyden)= 0.57641E+00 rms(prec ) = 0.61845E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8790 3.8468 2.3031 1.1837 1.1837 0.7537 0.7537 0.7044 0.7044 0.1069 0.3465 0.3145 0.3145 0.2580 0.2123 0.1981 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.64463789 Ewald energy TEWEN = 355074.51806223 -Hartree energ DENC = -405241.24718364 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.76996779 PAW double counting = 61533.41950934 -59908.42134297 entropy T*S EENTRO = -0.01285313 eigenvalues EBANDS = -2281.28887903 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.66744820 eV energy without entropy = -405.65459507 energy(sigma->0) = -405.66316382 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12412 total energy-change (2. order) :-0.3171270E+01 (-0.1275121E+00) number of electron 674.0000010 magnetization 23.4952252 augmentation part 200.0443595 magnetization 14.8486649 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.111994 electrons x Angstroem Tr[quadrupol] -14318.114694 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000367 eV added-field ion interaction -5.269997 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49672E+00 rms(broyden)= 0.49671E+00 rms(prec ) = 0.55434E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0686 6.8058 2.1162 1.4233 1.4233 0.8439 0.8439 0.8422 0.5368 0.5368 0.1069 0.3295 0.3295 0.2961 0.2590 0.2111 0.1933 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.38197401 Ewald energy TEWEN = 355074.51806223 -Hartree energ DENC = -405230.12460506 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.10826406 PAW double counting = 61548.75631445 -59924.55147998 entropy T*S EENTRO = -0.01508709 eigenvalues EBANDS = -2291.86279370 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.83871777 eV energy without entropy = -408.82363068 energy(sigma->0) = -408.83368874 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13030 total energy-change (2. order) :-0.3194879E+01 (-0.1756300E+00) number of electron 674.0000010 magnetization 21.0917816 augmentation part 200.0486437 magnetization 15.4678606 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.077395 electrons x Angstroem Tr[quadrupol] -14318.068540 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000175 eV added-field ion interaction -3.180059 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58433E+00 rms(broyden)= 0.58431E+00 rms(prec ) = 0.62956E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0716 7.5198 2.1295 1.4966 1.4966 0.8692 0.8692 0.8098 0.5577 0.5577 0.1069 0.3344 0.3344 0.2891 0.2625 0.2104 0.1996 0.1729 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.47210380 Ewald energy TEWEN = 355074.51806223 -Hartree energ DENC = -405205.53537009 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.30619308 PAW double counting = 61552.63020698 -59929.38887241 entropy T*S EENTRO = -0.02938070 eigenvalues EBANDS = -2317.95717267 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.03359646 eV energy without entropy = -412.00421576 energy(sigma->0) = -412.02380289 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10780 total energy-change (2. order) :-0.1358813E+01 (-0.2000132E-01) number of electron 674.0000010 magnetization 21.3323361 augmentation part 200.0483685 magnetization 16.9023536 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.058313 electrons x Angstroem Tr[quadrupol] -14317.809255 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000099 eV added-field ion interaction -2.222033 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57426E+00 rms(broyden)= 0.57426E+00 rms(prec ) = 0.61432E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0177 7.3872 2.1132 1.4759 1.4759 0.8587 0.8587 0.8161 0.5648 0.5648 0.2326 0.1069 0.3359 0.3359 0.2874 0.2680 0.2342 0.2117 0.1899 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.43020567 Ewald energy TEWEN = 355074.51806223 -Hartree energ DENC = -405188.91241087 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.92958327 PAW double counting = 61529.85516403 -59906.76419757 entropy T*S EENTRO = -0.02344553 eigenvalues EBANDS = -2335.37600418 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.39240964 eV energy without entropy = -413.36896411 energy(sigma->0) = -413.38459446 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10686 total energy-change (2. order) :-0.1564565E+00 (-0.1981783E-02) number of electron 674.0000010 magnetization 22.3878887 augmentation part 200.0518548 magnetization 17.8317751 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.059527 electrons x Angstroem Tr[quadrupol] -14317.832683 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000104 eV added-field ion interaction -2.268285 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57209E+00 rms(broyden)= 0.57209E+00 rms(prec ) = 0.61175E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9859 7.2992 2.1119 1.4689 1.4689 0.8553 0.8553 0.5846 0.8140 0.5693 0.5693 0.1069 0.3376 0.3376 0.2802 0.2751 0.2311 0.2121 0.1868 0.1678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.38394910 Ewald energy TEWEN = 355074.51806223 -Hartree energ DENC = -405190.64805401 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.77970554 PAW double counting = 61532.43017324 -59909.33212124 entropy T*S EENTRO = -0.02464048 eigenvalues EBANDS = -2333.60657378 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.54886610 eV energy without entropy = -413.52422562 energy(sigma->0) = -413.54065261 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10381 total energy-change (2. order) : 0.2072585E+00 (-0.2107978E-02) number of electron 674.0000010 magnetization 22.9671877 augmentation part 200.0499719 magnetization 17.8188907 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.059190 electrons x Angstroem Tr[quadrupol] -14317.954878 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000102 eV added-field ion interaction -2.255442 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54596E+00 rms(broyden)= 0.54596E+00 rms(prec ) = 0.57752E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9653 7.2108 2.1174 1.4726 1.4726 0.9659 0.8575 0.8575 0.8053 0.5651 0.5651 0.1069 0.3364 0.3364 0.2407 0.2407 0.2868 0.2640 0.1881 0.2083 0.2083 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.39679305 Ewald energy TEWEN = 355074.51806223 -Hartree energ DENC = -405196.88028304 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.00755129 PAW double counting = 61537.56479849 -59914.37019141 entropy T*S EENTRO = -0.02912274 eigenvalues EBANDS = -2327.49984882 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.34160763 eV energy without entropy = -413.31248489 energy(sigma->0) = -413.33190005 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10139 total energy-change (2. order) : 0.1802409E-01 (-0.6058263E-03) number of electron 674.0000010 magnetization 26.9105911 augmentation part 200.0446739 magnetization 21.4414457 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.059706 electrons x Angstroem Tr[quadrupol] -14317.986551 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000104 eV added-field ion interaction -2.275108 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53456E+00 rms(broyden)= 0.53456E+00 rms(prec ) = 0.56624E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0518 6.9672 3.1356 2.1053 1.5235 1.5235 0.8721 0.8721 0.7206 0.5541 0.5541 0.5422 0.5422 0.1069 0.3337 0.3337 0.2864 0.2810 0.2520 0.2114 0.1903 0.1793 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.37712506 Ewald energy TEWEN = 355074.51806223 -Hartree energ DENC = -405198.73003219 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.04127978 PAW double counting = 61539.19004474 -59915.96753159 entropy T*S EENTRO = -0.03022193 eigenvalues EBANDS = -2325.67294296 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.32358355 eV energy without entropy = -413.29336162 energy(sigma->0) = -413.31350957 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14185 total energy-change (2. order) : 0.2249830E+00 (-0.9473188E-02) number of electron 674.0000010 magnetization 31.1900463 augmentation part 200.0629920 magnetization 23.4776495 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.066381 electrons x Angstroem Tr[quadrupol] -14318.026222 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000129 eV added-field ion interaction -2.529434 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48870E+00 rms(broyden)= 0.48869E+00 rms(prec ) = 0.52580E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1742 7.3698 5.5277 1.9356 1.6332 1.6332 0.9050 0.9050 0.7222 0.7222 0.7242 0.6285 0.6285 0.1069 0.3464 0.3464 0.3026 0.3026 0.2577 0.2564 0.2113 0.1908 0.1757 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.12277450 Ewald energy TEWEN = 355074.51806223 -Hartree energ DENC = -405203.56456007 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.45616908 PAW double counting = 61565.96199272 -59942.93463202 entropy T*S EENTRO = -0.02001552 eigenvalues EBANDS = -2320.58902479 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.09860057 eV energy without entropy = -413.07858505 energy(sigma->0) = -413.09192873 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15554 total energy-change (2. order) : 0.2377163E+00 (-0.2128791E-01) number of electron 674.0000010 magnetization 34.5696646 augmentation part 200.1230387 magnetization 25.1149741 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.060835 electrons x Angstroem Tr[quadrupol] -14317.692407 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000108 eV added-field ion interaction -2.318108 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57328E+00 rms(broyden)= 0.57327E+00 rms(prec ) = 0.59343E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1938 7.0444 7.0610 1.7992 1.7992 1.6450 0.9425 0.9425 0.7560 0.7560 0.7441 0.6226 0.6226 0.1069 0.3493 0.3493 0.3012 0.3012 0.2603 0.2603 0.2111 0.2139 0.1906 0.1779 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.33412191 Ewald energy TEWEN = 355074.51806223 -Hartree energ DENC = -405189.22959652 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.08299025 PAW double counting = 61616.94540443 -59994.53631025 entropy T*S EENTRO = -0.00886238 eigenvalues EBANDS = -2334.91732728 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.86088429 eV energy without entropy = -412.85202191 energy(sigma->0) = -412.85793017 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13293 total energy-change (2. order) : 0.4270069E+00 (-0.4641948E-02) number of electron 674.0000010 magnetization 26.3468544 augmentation part 200.1359114 magnetization 16.2912863 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.064471 electrons x Angstroem Tr[quadrupol] -14317.560799 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000122 eV added-field ion interaction -2.456664 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72725E+00 rms(broyden)= 0.72725E+00 rms(prec ) = 0.74393E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0956 8.2489 3.9594 1.9610 1.6202 1.6202 0.7941 0.8994 0.8994 0.7569 0.7569 0.6990 0.6372 0.6372 0.1069 0.3553 0.3553 0.3100 0.3100 0.2842 0.2572 0.2473 0.2113 0.1908 0.1764 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.19555214 Ewald energy TEWEN = 355074.51806223 -Hartree energ DENC = -405185.30687649 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.75117858 PAW double counting = 61654.88432621 -60032.81163591 entropy T*S EENTRO = 0.00064854 eigenvalues EBANDS = -2338.61576599 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.43387737 eV energy without entropy = -412.43452591 energy(sigma->0) = -412.43409355 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15393 total energy-change (2. order) :-0.1421708E+01 (-0.2149880E-01) number of electron 674.0000010 magnetization 20.0332908 augmentation part 200.1151896 magnetization 12.0858744 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.036971 electrons x Angstroem Tr[quadrupol] -14317.535326 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000040 eV added-field ion interaction -1.298485 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48190E+00 rms(broyden)= 0.48189E+00 rms(prec ) = 0.49559E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1626 10.3701 2.4174 2.4174 1.9789 1.6531 1.6531 0.8663 0.8663 0.8908 0.8908 0.6386 0.6158 0.6158 0.4741 0.1069 0.3558 0.3198 0.3198 0.2981 0.2609 0.2545 0.2113 0.2218 0.1908 0.1761 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.35381231 Ewald energy TEWEN = 355074.51806223 -Hartree energ DENC = -405177.66267098 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.81329632 PAW double counting = 61572.30630638 -59949.62929879 entropy T*S EENTRO = -0.01364376 eigenvalues EBANDS = -2347.49208202 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.85558501 eV energy without entropy = -413.84194125 energy(sigma->0) = -413.85103709 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15709 total energy-change (2. order) :-0.2196695E+00 (-0.1957089E-01) number of electron 674.0000010 magnetization 12.6780653 augmentation part 200.0808820 magnetization 7.8086138 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.005997 electrons x Angstroem Tr[quadrupol] -14317.101866 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction -0.210620 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53654E+00 rms(broyden)= 0.53651E+00 rms(prec ) = 0.54186E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2899 13.5884 2.7270 2.7270 1.9522 1.7557 1.7557 1.0120 1.0120 0.8304 0.8304 0.5866 0.5866 0.5730 0.5730 0.1069 0.3874 0.3322 0.3322 0.2962 0.2962 0.2558 0.2539 0.2113 0.1764 0.1908 0.1874 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.44171632 Ewald energy TEWEN = 355074.51806223 -Hartree energ DENC = -405155.97657626 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.24466888 PAW double counting = 61532.40195350 -59909.66884365 entropy T*S EENTRO = -0.03042843 eigenvalues EBANDS = -2369.95644038 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.07525449 eV energy without entropy = -414.04482605 energy(sigma->0) = -414.06511168 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15647 total energy-change (2. order) :-0.8291829E+00 (-0.2207666E-01) number of electron 674.0000010 magnetization 5.6627029 augmentation part 200.0684935 magnetization 3.7592581 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.042254 electrons x Angstroem Tr[quadrupol] -14316.212003 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000052 eV added-field ion interaction 1.231886 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49592E+00 rms(broyden)= 0.49589E+00 rms(prec ) = 0.50128E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3479 16.0001 2.7795 2.7795 1.9774 1.7489 1.7489 1.0505 1.0505 0.8185 0.8185 0.6217 0.6217 0.5161 0.5161 0.4288 0.1069 0.3404 0.3404 0.2944 0.2944 0.2634 0.2634 0.2457 0.2113 0.1761 0.1910 0.1890 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.88417149 Ewald energy TEWEN = 355074.51806223 -Hartree energ DENC = -405119.43226451 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.03846678 PAW double counting = 61515.76769133 -59893.56983872 entropy T*S EENTRO = 0.00909031 eigenvalues EBANDS = -2407.07044962 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.90443741 eV energy without entropy = -414.91352772 energy(sigma->0) = -414.90746751 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14799 total energy-change (2. order) :-0.8373465E+00 (-0.1473902E-01) number of electron 674.0000010 magnetization 5.0496032 augmentation part 200.1143775 magnetization 4.1029312 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.075241 electrons x Angstroem Tr[quadrupol] -14315.534338 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000166 eV added-field ion interaction 1.969106 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23730E+00 rms(broyden)= 0.23729E+00 rms(prec ) = 0.25504E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3077 16.0704 2.7888 2.7888 1.9739 1.7406 1.7406 1.0495 1.0495 0.8160 0.8160 0.6176 0.6176 0.5357 0.5357 0.4048 0.1069 0.3338 0.3338 0.2925 0.2925 0.2544 0.2544 0.2198 0.2198 0.2113 0.1907 0.1832 0.1766 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.62127835 Ewald energy TEWEN = 355074.51806223 -Hartree energ DENC = -405090.46843872 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.98094908 PAW double counting = 61490.37206331 -59868.51168199 entropy T*S EENTRO = 0.00826209 eigenvalues EBANDS = -2436.21291160 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.74178394 eV energy without entropy = -415.75004603 energy(sigma->0) = -415.74453797 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10479 total energy-change (2. order) :-0.6277174E-01 (-0.4565223E-03) number of electron 674.0000010 magnetization 5.2725615 augmentation part 200.1220463 magnetization 4.4639326 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.076476 electrons x Angstroem Tr[quadrupol] -14315.387358 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000171 eV added-field ion interaction 1.773248 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21114E+00 rms(broyden)= 0.21113E+00 rms(prec ) = 0.22820E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3183 16.2407 2.9165 2.9165 1.8719 1.7883 1.7883 1.0277 1.0277 0.7884 0.7884 0.6862 0.6862 0.6085 0.6085 0.5692 0.5692 0.1069 0.4086 0.3410 0.3410 0.3013 0.3013 0.2773 0.2573 0.2507 0.2113 0.1908 0.1763 0.1862 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.42541474 Ewald energy TEWEN = 355074.51806223 -Hartree energ DENC = -405085.51059296 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.89746320 PAW double counting = 61493.72260136 -59871.89607839 entropy T*S EENTRO = 0.00594432 eigenvalues EBANDS = -2440.91800348 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.80455568 eV energy without entropy = -415.81050000 energy(sigma->0) = -415.80653712 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11037 total energy-change (2. order) :-0.7579669E-01 (-0.8354393E-03) number of electron 674.0000010 magnetization 3.9402915 augmentation part 200.1307544 magnetization 3.1323108 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.077197 electrons x Angstroem Tr[quadrupol] -14315.112104 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000174 eV added-field ion interaction 1.559626 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20702E+00 rms(broyden)= 0.20702E+00 rms(prec ) = 0.22702E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3898 18.5175 2.8864 2.8864 2.0199 2.0199 1.5760 1.3068 1.3068 0.8627 0.8627 0.7642 0.7642 0.5891 0.5891 0.5160 0.5160 0.5292 0.1069 0.3481 0.3481 0.3075 0.3075 0.2931 0.2580 0.2510 0.2113 0.1763 0.1907 0.1982 0.1858 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.21178958 Ewald energy TEWEN = 355074.51806223 -Hartree energ DENC = -405076.98390991 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.79418812 PAW double counting = 61516.78354678 -59895.08975300 entropy T*S EENTRO = 0.00619774 eigenvalues EBANDS = -2449.07110722 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.88035237 eV energy without entropy = -415.88655011 energy(sigma->0) = -415.88241828 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12979 total energy-change (2. order) :-0.2177442E+00 (-0.2448722E-02) number of electron 674.0000010 magnetization 1.3646365 augmentation part 200.1651448 magnetization 0.8978155 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.095680 electrons x Angstroem Tr[quadrupol] -14314.287843 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000268 eV added-field ion interaction 1.362099 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15729E+00 rms(broyden)= 0.15729E+00 rms(prec ) = 0.17750E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4682 21.6463 2.6561 2.6561 2.2983 2.2983 1.4468 1.4468 1.4375 0.8761 0.8761 0.7435 0.7435 0.6384 0.5807 0.5807 0.5335 0.5335 0.1069 0.3872 0.3423 0.3423 0.3064 0.3064 0.2838 0.2568 0.2517 0.2113 0.1908 0.1868 0.1762 0.1743 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.01416923 Ewald energy TEWEN = 355074.51806223 -Hartree energ DENC = -405048.25612479 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.40195438 PAW double counting = 61561.60077038 -59940.37052954 entropy T*S EENTRO = 0.00246160 eigenvalues EBANDS = -2476.95949335 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.09809655 eV energy without entropy = -416.10055815 energy(sigma->0) = -416.09891709 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13077 total energy-change (2. order) :-0.1387896E+00 (-0.2749411E-02) number of electron 674.0000010 magnetization -0.0614104 augmentation part 200.2151323 magnetization 0.0329463 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.121848 electrons x Angstroem Tr[quadrupol] -14313.508721 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000434 eV added-field ion interaction 1.007518 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13522E+00 rms(broyden)= 0.13521E+00 rms(prec ) = 0.14674E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4854 22.8531 2.5863 2.5863 2.4546 2.4546 1.4941 1.3920 1.3920 0.9496 0.9496 0.7879 0.7879 0.6491 0.6380 0.6380 0.5313 0.4803 0.4803 0.1069 0.3485 0.3313 0.3313 0.3025 0.3025 0.2583 0.2583 0.2498 0.2113 0.1908 0.1863 0.1763 0.1719 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.65942096 Ewald energy TEWEN = 355074.51806223 -Hartree energ DENC = -405019.63127474 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.06191049 PAW double counting = 61575.12092313 -59954.22486486 entropy T*S EENTRO = 0.00029721 eigenvalues EBANDS = -2504.69199388 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.23688615 eV energy without entropy = -416.23718335 energy(sigma->0) = -416.23698521 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11752 total energy-change (2. order) :-0.1556685E+00 (-0.1218128E-02) number of electron 674.0000010 magnetization 0.4461376 augmentation part 200.2254794 magnetization 0.8193858 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.157034 electrons x Angstroem Tr[quadrupol] -14313.350667 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000721 eV added-field ion interaction 6.920870 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13158E+00 rms(broyden)= 0.13158E+00 rms(prec ) = 0.13352E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4621 22.6227 2.6356 2.6356 2.5713 2.5713 1.5458 1.3576 1.3576 0.9859 0.9859 0.8162 0.8162 0.7539 0.6326 0.6326 0.6076 0.4748 0.4748 0.1069 0.3754 0.3390 0.3390 0.3028 0.3028 0.2803 0.2803 0.2565 0.2515 0.2113 0.1908 0.1865 0.1763 0.1709 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.57248620 Ewald energy TEWEN = 355074.51806223 -Hartree energ DENC = -405004.26457262 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.82046772 PAW double counting = 61573.39320753 -59952.49881829 entropy T*S EENTRO = 0.00321007 eigenvalues EBANDS = -2525.88723083 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.39255467 eV energy without entropy = -416.39576475 energy(sigma->0) = -416.39362470 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11558 total energy-change (2. order) :-0.2420959E+00 (-0.1310721E-02) number of electron 674.0000010 magnetization 0.9219868 augmentation part 200.2173467 magnetization 1.1794922 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.165894 electrons x Angstroem Tr[quadrupol] -14313.111468 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000805 eV added-field ion interaction 9.786153 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89860E-01 rms(broyden)= 0.89859E-01 rms(prec ) = 0.93290E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4492 22.6577 2.6620 2.6620 2.6577 2.6577 1.5575 1.3902 1.3902 1.0875 0.8975 0.8975 0.8390 0.8390 0.6480 0.6480 0.5954 0.4936 0.4936 0.4912 0.1069 0.3552 0.3552 0.3140 0.3140 0.2993 0.2817 0.2561 0.2519 0.2113 0.2378 0.1908 0.1864 0.1763 0.1711 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.43768549 Ewald energy TEWEN = 355074.51806223 -Hartree energ DENC = -404993.50008473 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.55430772 PAW double counting = 61584.89224249 -59963.89025231 entropy T*S EENTRO = 0.00092992 eigenvalues EBANDS = -2539.59817471 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.63465059 eV energy without entropy = -416.63558051 energy(sigma->0) = -416.63496056 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11789 total energy-change (2. order) :-0.6372431E-01 (-0.1447792E-02) number of electron 674.0000010 magnetization 0.6197485 augmentation part 200.2126734 magnetization 0.7618784 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.162414 electrons x Angstroem Tr[quadrupol] -14312.809560 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000772 eV added-field ion interaction 10.550061 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85202E-01 rms(broyden)= 0.85201E-01 rms(prec ) = 0.89799E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4339 23.0869 2.6493 2.6493 2.6296 2.6296 1.5042 1.5042 1.2874 1.2874 0.9097 0.9097 0.8477 0.8477 0.6791 0.6791 0.5817 0.5817 0.4871 0.4871 0.1069 0.3581 0.3581 0.3198 0.3198 0.2972 0.2972 0.2625 0.2578 0.2509 0.2113 0.1908 0.1763 0.1864 0.1849 0.1707 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.20162665 Ewald energy TEWEN = 355074.51806223 -Hartree energ DENC = -404984.13308789 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.48615884 PAW double counting = 61586.25411242 -59965.07489423 entropy T*S EENTRO = -0.00057038 eigenvalues EBANDS = -2549.90041586 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.69837490 eV energy without entropy = -416.69780452 energy(sigma->0) = -416.69818477 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11261 total energy-change (2. order) :-0.9093741E-01 (-0.8224892E-03) number of electron 674.0000010 magnetization 0.0470781 augmentation part 200.2139288 magnetization 0.2247489 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.158315 electrons x Angstroem Tr[quadrupol] -14312.556759 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000733 eV added-field ion interaction 10.283768 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60395E-01 rms(broyden)= 0.60394E-01 rms(prec ) = 0.62491E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4317 23.4687 2.6382 2.6382 2.5438 2.5438 2.2180 1.4819 1.1615 1.1615 0.9991 0.9991 0.8208 0.8208 0.7048 0.7048 0.5802 0.5735 0.5735 0.4945 0.4945 0.1069 0.3639 0.3409 0.3409 0.3057 0.3057 0.2876 0.2574 0.2566 0.2503 0.2113 0.1908 0.1865 0.1763 0.1723 0.1681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.93537231 Ewald energy TEWEN = 355074.51806223 -Hartree energ DENC = -404976.63988952 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.39390657 PAW double counting = 61573.22458632 -59951.84557529 entropy T*S EENTRO = -0.00025073 eigenvalues EBANDS = -2557.32615752 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.78931231 eV energy without entropy = -416.78906158 energy(sigma->0) = -416.78922873 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11078 total energy-change (2. order) :-0.1138643E+00 (-0.5681855E-03) number of electron 674.0000010 magnetization -0.1294399 augmentation part 200.2144768 magnetization 0.1403642 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.157046 electrons x Angstroem Tr[quadrupol] -14312.395690 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000722 eV added-field ion interaction 10.201357 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61899E-01 rms(broyden)= 0.61898E-01 rms(prec ) = 0.67062E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4469 23.4803 3.3069 2.6455 2.6455 2.6200 2.6200 1.4297 1.2887 1.2887 1.0227 1.0227 0.8235 0.8235 0.7423 0.7423 0.6083 0.6083 0.6106 0.4914 0.4914 0.1069 0.3710 0.3554 0.3280 0.3280 0.3006 0.3006 0.2760 0.2113 0.2576 0.2511 0.2456 0.1908 0.1865 0.1763 0.1716 0.1669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.85297304 Ewald energy TEWEN = 355074.51806223 -Hartree energ DENC = -404971.74499998 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.29053530 PAW double counting = 61558.35182666 -59936.80423765 entropy T*S EENTRO = 0.00057843 eigenvalues EBANDS = -2562.31854801 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.90317665 eV energy without entropy = -416.90375509 energy(sigma->0) = -416.90336946 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12747 total energy-change (2. order) :-0.7540725E-01 (-0.2227667E-02) number of electron 674.0000010 magnetization 0.1423768 augmentation part 200.2022565 magnetization 0.3828278 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.138767 electrons x Angstroem Tr[quadrupol] -14311.933698 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000563 eV added-field ion interaction 8.599949 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64418E-01 rms(broyden)= 0.64417E-01 rms(prec ) = 0.69904E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4423 23.3852 3.9661 2.6477 2.6477 2.5785 2.5785 1.4360 1.3514 1.3514 1.0468 1.0468 0.8352 0.8352 0.7654 0.7654 0.6534 0.6534 0.4914 0.4914 0.5432 0.5432 0.1069 0.3725 0.3411 0.3411 0.3052 0.3052 0.3004 0.2113 0.2704 0.2572 0.2512 0.2412 0.1908 0.1865 0.1763 0.1716 0.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.25172338 Ewald energy TEWEN = 355074.51806223 -Hartree energ DENC = -404960.58467718 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.23448134 PAW double counting = 61549.04534676 -59927.23288433 entropy T*S EENTRO = 0.00086783 eigenvalues EBANDS = -2572.16213724 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.97858391 eV energy without entropy = -416.97945174 energy(sigma->0) = -416.97887318 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11784 total energy-change (2. order) :-0.4152537E-01 (-0.8414610E-03) number of electron 674.0000010 magnetization 0.2160466 augmentation part 200.1999703 magnetization 0.3505520 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.123112 electrons x Angstroem Tr[quadrupol] -14311.637360 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000443 eV added-field ion interaction 6.895138 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48901E-01 rms(broyden)= 0.48900E-01 rms(prec ) = 0.52560E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4457 23.4102 4.7113 2.6461 2.6461 2.5260 2.5260 1.6759 1.2643 1.2643 1.1155 1.1155 0.8302 0.8302 0.8455 0.8455 0.8081 0.6555 0.5710 0.5710 0.4887 0.4887 0.1069 0.3736 0.3537 0.3537 0.3209 0.3209 0.2991 0.2991 0.2113 0.2662 0.2579 0.2506 0.2418 0.1908 0.1865 0.1763 0.1716 0.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.54703275 Ewald energy TEWEN = 355074.51806223 -Hartree energ DENC = -404953.90483648 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.18694937 PAW double counting = 61551.71281428 -59929.88413121 entropy T*S EENTRO = 0.00016098 eigenvalues EBANDS = -2577.14679451 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.02010928 eV energy without entropy = -417.02027025 energy(sigma->0) = -417.02016293 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11958 total energy-change (2. order) :-0.7665050E-01 (-0.8646453E-03) number of electron 674.0000010 magnetization 0.1545411 augmentation part 200.2078179 magnetization 0.2070466 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.109576 electrons x Angstroem Tr[quadrupol] -14311.292502 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000351 eV added-field ion interaction 5.483150 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32961E-01 rms(broyden)= 0.32960E-01 rms(prec ) = 0.35943E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4677 23.4189 5.8764 2.6433 2.6433 2.5840 2.5840 2.0836 1.1903 1.1903 1.1069 1.1069 0.9394 0.9070 0.9070 0.8244 0.8244 0.6155 0.6155 0.6074 0.4893 0.4893 0.5287 0.1069 0.3880 0.3550 0.3330 0.3330 0.3039 0.3039 0.2907 0.2113 0.2665 0.2574 0.2508 0.2401 0.1908 0.1865 0.1763 0.1716 0.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.13513666 Ewald energy TEWEN = 355074.51806223 -Hartree energ DENC = -404944.19647859 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.07230405 PAW double counting = 61557.26388408 -59935.55695483 entropy T*S EENTRO = 0.00016841 eigenvalues EBANDS = -2585.28351508 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.09675977 eV energy without entropy = -417.09692818 energy(sigma->0) = -417.09681591 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11363 total energy-change (2. order) :-0.6299543E-01 (-0.3729304E-03) number of electron 674.0000010 magnetization 0.1083723 augmentation part 200.2138170 magnetization 0.1405692 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.100370 electrons x Angstroem Tr[quadrupol] -14311.093000 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000295 eV added-field ion interaction 4.723023 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21790E-01 rms(broyden)= 0.21790E-01 rms(prec ) = 0.23299E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4956 23.4199 7.5733 2.6434 2.6434 2.6300 2.6300 2.2162 1.2231 1.2231 1.0789 1.0789 1.0078 1.0078 0.9191 0.8266 0.8266 0.6868 0.6868 0.5803 0.5803 0.4898 0.4898 0.1069 0.4075 0.3560 0.3411 0.3411 0.3036 0.3036 0.3043 0.2811 0.2113 0.2584 0.2584 0.2508 0.2404 0.1908 0.1865 0.1763 0.1716 0.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.37506603 Ewald energy TEWEN = 355074.51806223 -Hartree energ DENC = -404938.42230628 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.98241521 PAW double counting = 61563.55709186 -59941.96368145 entropy T*S EENTRO = 0.00001255 eigenvalues EBANDS = -2590.15704868 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.15975520 eV energy without entropy = -417.15976776 energy(sigma->0) = -417.15975939 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11144 total energy-change (2. order) :-0.7485188E-01 (-0.2048888E-03) number of electron 674.0000010 magnetization 0.0176527 augmentation part 200.2153141 magnetization 0.0343092 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.089324 electrons x Angstroem Tr[quadrupol] -14310.932521 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000233 eV added-field ion interaction 3.936701 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13240E-01 rms(broyden)= 0.13239E-01 rms(prec ) = 0.15066E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5105 23.5570 8.6844 2.6469 2.6469 2.6117 2.6117 2.1317 1.3740 1.1791 1.1791 1.1560 1.1560 0.9557 0.9557 0.8262 0.8262 0.7321 0.7321 0.6025 0.6025 0.4895 0.4895 0.5085 0.1069 0.3781 0.3429 0.3429 0.3356 0.3046 0.3046 0.3024 0.2113 0.2674 0.2577 0.2511 0.2511 0.2389 0.1908 0.1865 0.1763 0.1716 0.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.58880541 Ewald energy TEWEN = 355074.51806223 -Hartree energ DENC = -404934.34282011 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.89249149 PAW double counting = 61569.67953853 -59948.16857667 entropy T*S EENTRO = -0.00032283 eigenvalues EBANDS = -2593.35241845 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.23460708 eV energy without entropy = -417.23428425 energy(sigma->0) = -417.23449947 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10549 total energy-change (2. order) :-0.5905104E-01 (-0.4797192E-04) number of electron 674.0000010 magnetization -0.0481712 augmentation part 200.2127850 magnetization -0.0279659 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.082044 electrons x Angstroem Tr[quadrupol] -14310.889625 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000197 eV added-field ion interaction 3.371098 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89673E-02 rms(broyden)= 0.89669E-02 rms(prec ) = 0.96979E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5290 23.5840 9.9348 2.6472 2.6472 2.5481 2.5481 2.0513 2.0513 1.1861 1.1861 1.1408 1.1408 0.9537 0.9537 0.8264 0.8264 0.7550 0.7550 0.6424 0.6424 0.4895 0.4895 0.5460 0.1069 0.4287 0.3713 0.3547 0.3346 0.3346 0.3049 0.3049 0.2950 0.2113 0.2685 0.2573 0.2510 0.2458 0.2392 0.1908 0.1865 0.1763 0.1716 0.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.02323834 Ewald energy TEWEN = 355074.51806223 -Hartree energ DENC = -404933.91884208 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.84130593 PAW double counting = 61568.42169885 -59946.90426290 entropy T*S EENTRO = -0.00032428 eigenvalues EBANDS = -2593.22516753 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.29365812 eV energy without entropy = -417.29333384 energy(sigma->0) = -417.29355003 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10650 total energy-change (2. order) :-0.4418894E-01 (-0.2952923E-04) number of electron 674.0000010 magnetization -0.0504079 augmentation part 200.2111943 magnetization -0.0273787 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.075052 electrons x Angstroem Tr[quadrupol] -14310.871832 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000165 eV added-field ion interaction 2.859861 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91531E-02 rms(broyden)= 0.91527E-02 rms(prec ) = 0.10288E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5364 23.4489 11.0419 2.6465 2.6465 2.5935 2.5935 2.2924 1.7001 1.2431 1.1666 1.1666 1.1794 1.1794 0.9077 0.9077 0.8262 0.8262 0.7025 0.7025 0.5929 0.5929 0.4895 0.4895 0.5496 0.1069 0.3798 0.3506 0.3506 0.3386 0.3242 0.3035 0.3035 0.2950 0.2113 0.2670 0.2575 0.2507 0.2450 0.2381 0.1908 0.1865 0.1763 0.1716 0.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.51203417 Ewald energy TEWEN = 355074.51806223 -Hartree energ DENC = -404934.17251009 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.80759767 PAW double counting = 61566.58421376 -59945.05441777 entropy T*S EENTRO = -0.00030707 eigenvalues EBANDS = -2592.48315327 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.33784706 eV energy without entropy = -417.33753999 energy(sigma->0) = -417.33774470 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9679 total energy-change (2. order) :-0.1449711E-01 (-0.1192593E-04) number of electron 674.0000010 magnetization -0.0512840 augmentation part 200.2126374 magnetization -0.0284301 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.069576 electrons x Angstroem Tr[quadrupol] -14310.850089 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000142 eV added-field ion interaction 2.443608 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54360E-02 rms(broyden)= 0.54357E-02 rms(prec ) = 0.57699E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5715 23.0977 11.4816 2.6390 2.6390 2.4176 2.4176 1.8407 1.8407 1.1935 1.1935 0.8971 0.8971 0.7929 0.7929 0.6727 0.6727 0.4671 0.4671 0.5280 0.5280 0.5108 0.3712 0.3712 0.3567 0.3567 0.1530 0.3075 0.3017 0.2924 0.1662 0.1715 0.1771 0.2117 0.1865 0.1907 0.2682 0.2562 0.2515 0.2380 0.2438 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.09580451 Ewald energy TEWEN = 355074.51806223 -Hartree energ DENC = -404934.01041568 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.79247604 PAW double counting = 61568.26087058 -59946.75421887 entropy T*S EENTRO = -0.00037106 eigenvalues EBANDS = -2592.20518522 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.35234417 eV energy without entropy = -417.35197310 energy(sigma->0) = -417.35222048 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8705 total energy-change (2. order) :-0.3892001E-02 (-0.5362667E-05) number of electron 674.0000010 magnetization -0.0715786 augmentation part 200.2118485 magnetization -0.0502344 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.065131 electrons x Angstroem Tr[quadrupol] -14310.864388 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000124 eV added-field ion interaction 2.287506 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44546E-02 rms(broyden)= 0.44543E-02 rms(prec ) = 0.51404E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5627 23.2920 11.7112 2.6332 2.6332 2.5369 2.5369 1.9443 1.4964 1.4964 0.9190 0.9190 1.0086 0.8537 0.8537 0.6932 0.6932 0.6163 0.4685 0.4685 0.5310 0.5310 0.3806 0.3806 0.3635 0.3635 0.3294 0.1641 0.1641 0.1715 0.1771 0.1911 0.1865 0.2118 0.3100 0.2969 0.2849 0.2674 0.2564 0.2513 0.2441 0.2378 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.93971999 Ewald energy TEWEN = 355074.51806223 -Hartree energ DENC = -404934.84142558 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.79636888 PAW double counting = 61566.94227208 -59945.41822816 entropy T*S EENTRO = -0.00033861 eigenvalues EBANDS = -2591.24330032 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.35623617 eV energy without entropy = -417.35589756 energy(sigma->0) = -417.35612330 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7648 total energy-change (2. order) :-0.3483426E-02 (-0.2881036E-05) number of electron 674.0000010 magnetization -0.0538311 augmentation part 200.2119378 magnetization -0.0318648 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.061889 electrons x Angstroem Tr[quadrupol] -14310.865860 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000112 eV added-field ion interaction 1.988986 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44787E-02 rms(broyden)= 0.44786E-02 rms(prec ) = 0.47631E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5528 23.2543 11.8701 2.6240 2.6240 2.5441 2.5441 2.1227 1.5617 1.5617 0.9301 0.9301 0.9229 0.9229 0.9042 0.7361 0.6799 0.6799 0.4673 0.4673 0.6110 0.5384 0.5384 0.1471 0.3756 0.3756 0.3609 0.3609 0.1663 0.1715 0.1767 0.1907 0.1865 0.2116 0.3189 0.3079 0.2975 0.2775 0.2377 0.2655 0.2440 0.2514 0.2564 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.64121160 Ewald energy TEWEN = 355074.51806223 -Hartree energ DENC = -404935.30988686 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.79492514 PAW double counting = 61566.64854317 -59945.13062101 entropy T*S EENTRO = -0.00033827 eigenvalues EBANDS = -2590.47224891 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.35971959 eV energy without entropy = -417.35938133 energy(sigma->0) = -417.35960684 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7047 total energy-change (2. order) :-0.1354044E-02 (-0.1774512E-05) number of electron 674.0000010 magnetization -0.0105262 augmentation part 200.2118612 magnetization 0.0057190 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.058784 electrons x Angstroem Tr[quadrupol] -14310.870985 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000101 eV added-field ion interaction 1.713793 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36294E-02 rms(broyden)= 0.36293E-02 rms(prec ) = 0.39438E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5420 23.2142 11.9884 2.6122 2.6122 2.6124 2.4411 2.4411 1.6061 1.6061 1.0870 1.0870 0.9061 0.9061 0.8327 0.8327 0.6913 0.6913 0.4675 0.4675 0.6067 0.5427 0.5427 0.1408 0.3837 0.3837 0.3661 0.3493 0.3493 0.1664 0.1715 0.1769 0.1906 0.1865 0.2117 0.3084 0.3039 0.2377 0.2441 0.2716 0.2514 0.2565 0.2641 0.2962 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.36602968 Ewald energy TEWEN = 355074.51806223 -Hartree energ DENC = -404935.92854632 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.79628189 PAW double counting = 61566.46938230 -59944.95423948 entropy T*S EENTRO = -0.00033117 eigenvalues EBANDS = -2589.57834608 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.36107364 eV energy without entropy = -417.36074247 energy(sigma->0) = -417.36096325 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6680 total energy-change (2. order) :-0.8625222E-03 (-0.1484326E-05) number of electron 674.0000010 magnetization 0.0030666 augmentation part 200.2115773 magnetization 0.0085600 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.055772 electrons x Angstroem Tr[quadrupol] -14310.879033 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000091 eV added-field ion interaction 1.459585 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20560E-02 rms(broyden)= 0.20557E-02 rms(prec ) = 0.24997E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5358 23.2099 12.0491 2.6128 2.6128 3.0115 2.4552 2.4552 1.6060 1.6060 1.2523 1.2523 0.9000 0.9000 0.8343 0.8343 0.6850 0.6850 0.4682 0.4682 0.5700 0.5700 0.5452 0.5452 0.1405 0.3781 0.3781 0.3612 0.3612 0.1664 0.1715 0.1770 0.1906 0.1865 0.2117 0.3204 0.3072 0.2986 0.2844 0.2378 0.2670 0.2439 0.2515 0.2564 0.2548 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.11183215 Ewald energy TEWEN = 355074.51806223 -Hartree energ DENC = -404936.68037276 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.79895826 PAW double counting = 61566.36627344 -59944.85238954 entropy T*S EENTRO = -0.00035469 eigenvalues EBANDS = -2588.57457856 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.36193616 eV energy without entropy = -417.36158147 energy(sigma->0) = -417.36181793 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6642 total energy-change (2. order) :-0.8081466E-03 (-0.8553006E-06) number of electron 674.0000010 magnetization -0.0142629 augmentation part 200.2111469 magnetization -0.0128109 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.053923 electrons x Angstroem Tr[quadrupol] -14310.882977 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000085 eV added-field ion interaction 1.250309 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14850E-02 rms(broyden)= 0.14846E-02 rms(prec ) = 0.17193E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5333 21.0213 12.0474 3.0767 2.3928 2.3928 2.5329 1.9481 1.3808 1.3808 1.0005 1.0005 0.8994 0.7943 0.7943 0.6805 0.5833 0.5833 0.4960 0.4960 0.5226 0.4078 0.3871 0.3871 0.3471 0.1677 0.1701 0.1719 0.1807 0.1899 0.1873 0.3167 0.3167 0.3000 0.2809 0.2670 0.2373 0.2533 0.2503 0.2426 0.2459 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.90256167 Ewald energy TEWEN = 355074.51806223 -Hartree energ DENC = -404937.24265247 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.80077359 PAW double counting = 61566.08815616 -59944.57430422 entropy T*S EENTRO = -0.00035461 eigenvalues EBANDS = -2587.80561997 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.36274431 eV energy without entropy = -417.36238970 energy(sigma->0) = -417.36262610 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6998 total energy-change (2. order) :-0.9281261E-03 (-0.1264696E-05) number of electron 674.0000010 magnetization -0.0187918 augmentation part 200.2108395 magnetization -0.0136318 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.052559 electrons x Angstroem Tr[quadrupol] -14310.876268 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000081 eV added-field ion interaction 0.905047 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13298E-02 rms(broyden)= 0.13294E-02 rms(prec ) = 0.14078E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5245 21.0111 12.0530 3.5786 2.3962 2.3962 2.5300 1.8812 1.4832 1.4832 1.0052 0.9332 0.9332 0.8060 0.8060 0.7150 0.6827 0.5825 0.5010 0.5010 0.4868 0.4868 0.3845 0.3845 0.3706 0.1676 0.1703 0.1719 0.1808 0.1898 0.1873 0.3403 0.3153 0.3153 0.2999 0.2797 0.2667 0.2532 0.2503 0.2373 0.2414 0.2444 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.55730391 Ewald energy TEWEN = 355074.51806223 -Hartree energ DENC = -404937.71546991 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.80197355 PAW double counting = 61565.51880859 -59944.00154766 entropy T*S EENTRO = -0.00035130 eigenvalues EBANDS = -2586.99308516 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.36367243 eV energy without entropy = -417.36332114 energy(sigma->0) = -417.36355533 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5855 total energy-change (2. order) :-0.4178850E-03 (-0.4488063E-06) number of electron 674.0000010 magnetization -0.0154623 augmentation part 200.2108683 magnetization -0.0097020 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 0.051719 electrons x Angstroem Tr[quadrupol] -14310.841778 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000078 eV added-field ion interaction 0.119027 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14997E-02 rms(broyden)= 0.14993E-02 rms(prec ) = 0.16279E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5196 21.1786 12.0498 4.0691 2.3876 2.3876 2.5369 2.0588 1.4598 1.4598 1.0696 0.9661 0.9661 0.7813 0.7813 0.7629 0.6817 0.5980 0.5980 0.5002 0.5002 0.4823 0.3808 0.3808 0.3829 0.1629 0.1656 0.1716 0.1779 0.1907 0.1871 0.3442 0.3217 0.3012 0.3012 0.3071 0.2789 0.2665 0.2549 0.2511 0.2370 0.2446 0.2398 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.77128616 Ewald energy TEWEN = 355074.51806223 -Hartree energ DENC = -404937.94618790 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.80251741 PAW double counting = 61565.42450148 -59943.90895656 entropy T*S EENTRO = -0.00035852 eigenvalues EBANDS = -2585.97558794 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.36409032 eV energy without entropy = -417.36373180 energy(sigma->0) = -417.36397081 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5272 total energy-change (2. order) :-0.2544094E-03 (-0.2873632E-06) number of electron 674.0000010 magnetization -0.0163541 augmentation part 200.2109777 magnetization -0.0113522 DIPCOR: dipole corrections for dipol direction 3 min pos 242, dipolmoment 0.000000 0.000000 0.051566 electrons x Angstroem Tr[quadrupol] -14310.828158 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000078 eV added-field ion interaction -0.189036 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98757E-03 rms(broyden)= 0.98702E-03 rms(prec ) = 0.10436E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5183 21.0762 12.0443 4.4171 2.3994 2.3994 2.5204 2.1157 1.8871 1.2486 1.2486 0.9625 0.9625 0.9902 0.7877 0.7877 0.6885 0.6421 0.5845 0.5845 0.4921 0.4921 0.5108 0.3863 0.3735 0.3735 0.1529 0.3364 0.1663 0.1715 0.1759 0.1909 0.1867 0.3184 0.3114 0.2996 0.2178 0.2795 0.2668 0.2580 0.2377 0.2441 0.2441 0.2517 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.46322429 Ewald energy TEWEN = 355074.51806223 -Hartree energ DENC = -404938.10578871 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.80281654 PAW double counting = 61565.39718976 -59943.88236880 entropy T*S EENTRO = -0.00034588 eigenvalues EBANDS = -2585.50776747 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.36434473 eV energy without entropy = -417.36399885 energy(sigma->0) = -417.36422943 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6001 total energy-change (2. order) :-0.2238308E-03 (-0.3277310E-06) number of electron 674.0000010 magnetization -0.0141159 augmentation part 200.2109285 magnetization -0.0090722 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.048798 electrons x Angstroem Tr[quadrupol] -14310.931250 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000070 eV added-field ion interaction 1.859436 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24519E-02 rms(broyden)= 0.24516E-02 rms(prec ) = 0.34717E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5110 21.1283 12.0348 4.8728 2.4176 2.4176 2.5708 2.2806 1.8099 1.2858 1.2858 0.9793 0.9793 0.9902 0.7987 0.7987 0.7313 0.6657 0.5953 0.5953 0.4832 0.4832 0.5494 0.0445 0.4051 0.4051 0.3721 0.3558 0.1665 0.1715 0.1762 0.1867 0.1908 0.2066 0.3330 0.3260 0.3128 0.2971 0.2796 0.2672 0.2578 0.2375 0.2520 0.2442 0.2442 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.51170381 Ewald energy TEWEN = 355074.51806223 -Hartree energ DENC = -404938.21568488 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.80299103 PAW double counting = 61565.42573360 -59943.91194900 entropy T*S EENTRO = -0.00036027 eigenvalues EBANDS = -2587.44569839 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.36456856 eV energy without entropy = -417.36420829 energy(sigma->0) = -417.36444847 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4321 total energy-change (2. order) :-0.1853913E-03 (-0.1563486E-06) number of electron 674.0000010 magnetization -0.0163978 augmentation part 200.2108757 magnetization -0.0121793 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.047095 electrons x Angstroem Tr[quadrupol] -14310.975279 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000065 eV added-field ion interaction 2.637666 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25882E-02 rms(broyden)= 0.25880E-02 rms(prec ) = 0.37776E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2020 12.2621 6.5353 4.3291 2.0361 2.0361 2.1974 2.1974 1.9867 1.1763 0.9027 0.9027 0.7860 0.7860 0.8820 0.7818 0.6878 0.6180 0.6180 0.6312 0.0090 0.5089 0.4086 0.4086 0.3631 0.3606 0.1663 0.1712 0.1760 0.1868 0.3398 0.3213 0.2049 0.3014 0.2879 0.2797 0.2648 0.2367 0.2411 0.2474 0.2452 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.28993867 Ewald energy TEWEN = 355074.51806223 -Hartree energ DENC = -404938.32849609 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.80325874 PAW double counting = 61565.39566918 -59943.88198160 entropy T*S EENTRO = -0.00036190 eigenvalues EBANDS = -2588.11147648 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.36475395 eV energy without entropy = -417.36439205 energy(sigma->0) = -417.36463332 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3134 total energy-change (2. order) : 0.4302809E-04 (-0.3321584E-07) number of electron 674.0000010 magnetization -0.0166060 augmentation part 200.2108983 magnetization -0.0120111 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.046565 electrons x Angstroem Tr[quadrupol] -14310.995966 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000063 eV added-field ion interaction 3.024734 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30121E-02 rms(broyden)= 0.30120E-02 rms(prec ) = 0.44081E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2240 12.4697 7.6782 4.5711 1.9193 1.9193 2.2149 2.2149 2.0082 1.1743 0.9139 0.9139 0.7736 0.7736 0.8825 0.8283 0.7200 0.6354 0.6354 0.6491 0.0075 0.5499 0.5033 0.4161 0.4161 0.3716 0.3595 0.3389 0.1663 0.1762 0.1712 0.1868 0.3180 0.2048 0.3004 0.2851 0.2801 0.2646 0.2365 0.2410 0.2474 0.2452 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.67700867 Ewald energy TEWEN = 355074.51806223 -Hartree energ DENC = -404938.31281361 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.80319354 PAW double counting = 61565.36832519 -59943.85446383 entropy T*S EENTRO = -0.00036323 eigenvalues EBANDS = -2588.51429320 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.36471092 eV energy without entropy = -417.36434769 energy(sigma->0) = -417.36458984 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2978 total energy-change (2. order) :-0.2871646E-05 (-0.2911525E-07) number of electron 674.0000010 magnetization -0.0166060 augmentation part 200.2108983 magnetization -0.0120111 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.046079 electrons x Angstroem Tr[quadrupol] -14311.010168 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000062 eV added-field ion interaction 3.268126 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.92040197 Ewald energy TEWEN = 355074.51806223 -Hartree energ DENC = -404938.31215768 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.80318967 PAW double counting = 61565.36853244 -59943.85467978 entropy T*S EENTRO = -0.00036506 eigenvalues EBANDS = -2588.75833089 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.36471379 eV energy without entropy = -417.36434873 energy(sigma->0) = -417.36459211 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the 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---------------------------------------- ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | Specifying the vdW parameters | | VDW_A1 = 0.429 | | VDW_A2 = 4.441 | | VDW_S8 = 0.787 | | in the INCAR file will overwrite the defaults for pbe. Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.77001 E6 (eV) : -19.9751 E8 (eV) : -17.7949 % 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 390501.18284390196.55801************ -208.12216 -206.31349 -10.91960 Hartree400771.70696400492.11860************ -158.31328 -176.64620 26.21619 E(xc) -2991.33902 -2991.19876 -3009.38666 -0.19282 -0.13911 -0.19789 Local ************************809795.14842 355.29914 386.67660 -22.64658 n-local 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-.186E+02 0.158E-02 0.233E-03 0.429E-01 ----------------------------------------------------------------------------------------------- -.477E+02 -.129E+02 0.354E+02 0.369E-12 -.284E-12 0.546E-11 0.477E+02 0.129E+02 -.254E+02 0.258E-02 -.277E-02 -.999E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 10.99188 6.36103 0.03313 -0.000795 0.002361 0.005392 9.60785 8.76211 0.02972 0.001663 0.006193 -0.003196 8.22258 6.36129 0.03730 0.001730 0.006664 0.009058 6.83531 8.76181 0.03757 -0.000745 0.001630 0.022192 12.37808 3.95971 0.03540 -0.004882 0.003961 0.002027 10.99389 1.55969 0.03436 0.004526 -0.002198 0.020907 9.60796 3.96095 0.03372 0.000443 0.005350 0.015648 2.67672 1.56077 0.02851 0.003310 -0.001474 -0.006994 15.15132 8.76182 0.04088 0.003558 0.003348 0.026261 13.76344 6.36166 0.03465 -0.001917 0.007958 -0.002099 12.37749 8.76189 0.03500 0.000570 0.004612 0.004005 5.45021 6.36053 0.03546 0.004244 0.005871 0.012349 8.22137 1.55988 0.03383 -0.000592 0.003022 0.014785 6.83650 3.96042 0.03955 0.005716 0.001928 0.010071 5.44953 1.55945 0.03593 0.000990 -0.000038 0.001150 4.06366 3.95956 0.03571 0.002361 0.002409 -0.005808 12.37802 7.15845 2.32956 -0.003988 0.003057 -0.025430 10.99128 4.75760 2.33228 -0.015236 -0.002246 -0.006409 9.60548 7.16101 2.33185 0.002319 0.001338 -0.025684 13.76586 4.75842 2.32745 -0.014084 0.001736 -0.052849 10.99216 9.55882 2.33228 0.000270 -0.006679 -0.018785 4.06419 2.35785 2.32977 -0.002997 -0.014104 -0.044784 8.22258 9.56012 2.32514 0.004259 -0.015468 -0.003416 12.38125 2.35677 2.33272 -0.020689 -0.024092 -0.036936 8.21838 4.76081 2.33696 0.016205 -0.005375 -0.018439 6.83241 7.15648 2.33849 0.006726 0.002207 -0.008145 5.44901 4.75859 2.33552 0.009400 -0.003993 -0.048335 15.15332 7.15516 2.33657 -0.000023 0.008649 -0.018085 9.60840 2.35707 2.32994 0.004501 -0.013740 -0.008754 13.76400 9.55826 2.33296 -0.001465 0.002093 -0.009821 6.83304 2.35902 2.33464 0.020894 -0.013441 -0.023765 16.53710 9.54882 2.34339 0.002301 -0.007679 0.007281 5.45523 3.15153 4.58969 0.001815 -0.025198 -0.068476 4.05839 5.54976 4.57828 -0.006233 -0.017143 -0.058600 2.67098 3.14926 4.58082 -0.044907 -0.024172 -0.081444 12.37225 5.54848 4.58028 -0.014353 -0.009773 -0.036518 6.83934 0.75553 4.58937 -0.000477 -0.009171 -0.018706 10.99146 7.95106 4.58706 0.003651 -0.001406 -0.018493 4.06237 0.75141 4.58516 -0.004740 -0.000333 -0.016154 13.76386 7.95848 4.58514 -0.003128 0.003114 -0.018888 9.60410 5.54736 4.59452 0.004533 0.003973 -0.027885 8.22868 3.15163 4.59173 0.017230 -0.011723 -0.027055 6.83590 5.55152 4.59744 -0.004841 -0.026649 -0.053613 10.98748 3.15210 4.59411 -0.006980 -0.022493 -0.021698 8.22148 7.95382 4.58787 -0.002394 0.001348 -0.018924 1.28726 0.75086 4.58535 -0.004648 -0.028124 0.000095 5.45055 7.93561 4.62024 -0.005647 -0.004646 -0.003196 9.60744 0.75268 4.58998 0.012895 -0.019340 -0.004378 6.85056 3.92147 6.88383 -0.004733 -0.035181 -0.013277 5.45085 1.53623 6.88302 -0.009910 -0.027415 0.031795 4.03754 3.90719 6.83430 -0.031584 -0.027367 -0.050308 8.22066 1.54362 6.90034 0.008113 -0.020125 0.017486 5.44214 6.32681 6.88284 0.013532 -0.021158 0.010114 15.14103 8.75530 6.88807 -0.009095 -0.016947 0.055991 13.73575 6.35309 6.84935 -0.011064 -0.013520 -0.010323 12.37257 8.75083 6.88200 -0.009649 -0.006403 0.034807 2.67135 1.53448 6.88162 -0.025369 -0.029612 0.021870 12.36529 3.94213 6.88441 -0.012890 -0.007217 0.022890 10.98833 1.54443 6.88494 -0.002452 -0.014222 0.050965 9.60587 3.93846 6.91780 -0.003133 -0.004796 0.046393 9.60463 8.74096 6.88153 0.002289 0.000048 0.031875 8.22838 6.34169 6.88885 0.010083 0.031395 -0.101069 6.84185 8.75044 6.88571 -0.008968 -0.000301 0.056611 10.98603 6.34217 6.88428 -0.009440 0.007974 0.035006 8.56747 3.25374 9.46813 -0.178148 0.038431 0.758419 8.13116 5.38258 8.94979 -0.120686 0.090352 0.344571 5.50654 4.83814 9.51504 -0.156277 0.179769 0.163025 4.93356 6.29965 9.49404 -0.129360 -0.255485 0.124402 8.03819 5.73911 9.90084 -0.015006 -0.422479 0.219605 4.86350 5.43423 9.03381 0.249360 0.516122 0.410519 8.50708 3.29489 10.47976 0.252077 0.125926 -0.867324 6.30622 4.29784 11.08918 -0.101518 0.190674 -0.469930 7.74141 4.61194 11.07699 0.333480 -0.050585 -0.233572 ----------------------------------------------------------------------------------- total drift: -0.000330 0.000269 -0.013718 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.1347283542 eV energy without entropy= -455.1343632961 energy(sigma->0) = -455.13460667 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 7.201 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 7.790 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 0.365 0.273 7.196 7.835 18 0.365 0.273 7.195 7.834 19 0.365 0.272 7.197 7.835 20 0.365 0.274 7.198 7.838 21 0.365 0.273 7.197 7.835 22 0.365 0.273 7.197 7.836 23 0.365 0.273 7.198 7.836 24 0.365 0.273 7.195 7.834 25 0.365 0.273 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 0.365 0.273 7.198 7.837 38 0.365 0.273 7.198 7.836 39 0.365 0.272 7.199 7.836 40 0.366 0.274 7.198 7.838 41 0.365 0.273 7.200 7.838 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 0.272 7.201 7.839 46 0.366 0.273 7.198 7.837 47 0.366 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 7.204 7.795 51 0.370 0.214 7.218 7.803 52 0.377 0.218 7.201 7.796 53 0.357 0.226 7.195 7.778 54 0.374 0.213 7.209 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 0.375 0.215 7.205 7.795 59 0.376 0.216 7.202 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 1.107 0.585 0.316 2.008 66 1.115 0.632 0.316 2.063 67 1.127 0.648 0.335 2.109 68 1.162 0.615 0.346 2.123 69 0.151 0.630 0.000 0.782 70 0.148 0.638 0.000 0.786 71 0.150 0.632 0.000 0.783 72 0.153 0.627 0.000 0.781 73 0.522 0.668 0.098 1.288 -------------------------------------------------- tot 29.32 21.30 462.26 512.89 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 -0.01 -0.01 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): 5374.742 User time (sec): 4361.019 System time (sec): 1013.723 Elapsed time (sec): 5381.990 Maximum memory used (kb): 206796. Average memory used (kb): N/A Minor page faults: 530090 Major page faults: 9 Voluntary context switches: 3391