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 2024.09.22 17:52:33 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.660 0.663 0.001- 3 2.77 7 2.77 10 2.77 5 2.77 2 2.77 11 2.77 17 2.80 19 2.80 18 2.81 2 0.411 0.913 0.001- 15 2.77 11 2.77 8 2.77 3 2.77 1 2.77 4 2.77 23 2.80 21 2.80 19 2.81 3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 12 2.77 7 2.77 14 2.77 19 2.79 26 2.80 25 2.80 4 0.161 0.913 0.001- 6 2.77 12 2.77 8 2.77 9 2.77 3 2.77 2 2.77 23 2.79 26 2.80 32 2.80 5 0.910 0.413 0.001- 7 2.77 1 2.77 6 2.77 8 2.77 10 2.78 16 2.78 20 2.78 18 2.80 24 2.81 6 0.911 0.163 0.001- 4 2.77 9 2.77 8 2.77 5 2.77 13 2.77 7 2.77 24 2.79 29 2.79 32 2.82 7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 3 2.77 13 2.77 6 2.77 18 2.79 25 2.80 29 2.81 8 0.161 0.163 0.001- 2 2.77 4 2.77 6 2.77 15 2.77 16 2.77 5 2.77 22 2.79 24 2.80 23 2.81 9 0.911 0.913 0.001- 6 2.77 13 2.77 4 2.77 12 2.77 10 2.77 11 2.77 30 2.79 28 2.80 32 2.80 10 0.910 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.78 12 2.78 16 2.78 20 2.79 17 2.80 28 2.81 11 0.660 0.913 0.001- 15 2.77 2 2.77 10 2.77 13 2.77 1 2.77 9 2.77 21 2.80 17 2.80 30 2.80 12 0.161 0.663 0.001- 4 2.77 9 2.77 3 2.77 16 2.77 14 2.77 10 2.78 27 2.79 28 2.80 26 2.80 13 0.661 0.163 0.001- 14 2.77 9 2.77 11 2.77 15 2.77 6 2.77 7 2.77 31 2.79 29 2.80 30 2.81 14 0.411 0.413 0.001- 7 2.77 13 2.77 3 2.77 15 2.77 12 2.77 16 2.77 27 2.79 25 2.80 31 2.80 15 0.411 0.163 0.001- 11 2.77 2 2.77 13 2.77 8 2.77 16 2.77 14 2.77 22 2.79 31 2.80 21 2.80 16 0.161 0.413 0.001- 8 2.77 15 2.77 12 2.77 14 2.77 5 2.78 10 2.78 20 2.79 27 2.79 22 2.80 17 0.744 0.746 0.080- 36 2.77 19 2.77 21 2.77 38 2.77 30 2.77 40 2.77 20 2.77 28 2.78 18 2.78 1 2.80 10 2.80 11 2.80 18 0.744 0.495 0.080- 36 2.75 41 2.76 25 2.77 20 2.77 29 2.77 19 2.78 17 2.78 24 2.78 44 2.78 7 2.79 5 2.80 1 2.81 19 0.494 0.746 0.080- 45 2.77 38 2.77 23 2.77 21 2.77 17 2.77 25 2.77 26 2.77 18 2.78 41 2.78 3 2.79 1 2.80 2 2.81 20 0.994 0.496 0.079- 34 2.75 18 2.77 35 2.77 36 2.77 17 2.77 28 2.77 27 2.78 22 2.78 24 2.78 5 2.78 16 2.79 10 2.79 21 0.494 0.996 0.080- 39 2.77 19 2.77 23 2.77 17 2.77 22 2.77 30 2.77 31 2.77 38 2.77 37 2.77 11 2.80 15 2.80 2 2.80 22 0.244 0.245 0.080- 33 2.76 35 2.76 23 2.77 21 2.77 27 2.77 24 2.77 31 2.78 20 2.78 39 2.78 15 2.79 8 2.79 16 2.80 23 0.244 0.996 0.080- 39 2.77 45 2.77 19 2.77 22 2.77 24 2.77 21 2.77 32 2.77 26 2.78 46 2.78 4 2.79 2 2.80 8 2.81 24 0.994 0.245 0.080- 35 2.74 29 2.77 23 2.77 22 2.77 32 2.77 18 2.78 20 2.78 44 2.78 46 2.78 6 2.79 8 2.80 5 2.81 25 0.494 0.496 0.080- 43 2.76 41 2.76 18 2.77 26 2.77 27 2.77 31 2.77 19 2.77 42 2.77 29 2.78 14 2.80 7 2.80 3 2.80 26 0.244 0.745 0.080- 45 2.76 32 2.76 43 2.76 28 2.77 25 2.77 27 2.77 19 2.77 23 2.78 47 2.79 12 2.80 4 2.80 3 2.80 27 0.244 0.495 0.080- 34 2.75 43 2.76 26 2.77 33 2.77 28 2.77 22 2.77 31 2.77 25 2.77 20 2.78 14 2.79 16 2.79 12 2.79 28 0.994 0.745 0.080- 34 2.75 32 2.76 40 2.77 26 2.77 27 2.77 20 2.77 30 2.77 17 2.78 47 2.79 9 2.80 12 2.80 10 2.81 29 0.745 0.245 0.080- 42 2.76 44 2.77 24 2.77 30 2.77 31 2.77 18 2.77 32 2.78 25 2.78 48 2.78 6 2.79 13 2.80 7 2.81 30 0.744 0.996 0.080- 40 2.76 37 2.76 31 2.77 29 2.77 17 2.77 21 2.77 48 2.77 28 2.77 32 2.77 9 2.79 11 2.80 13 2.81 31 0.494 0.245 0.080- 33 2.75 30 2.77 42 2.77 21 2.77 29 2.77 27 2.77 37 2.77 25 2.77 22 2.78 13 2.79 15 2.80 14 2.80 32 0.995 0.994 0.081- 46 2.75 26 2.76 48 2.76 28 2.76 30 2.77 24 2.77 23 2.77 29 2.78 47 2.79 9 2.80 4 2.80 6 2.82 33 0.328 0.327 0.157- 31 2.75 22 2.76 37 2.76 51 2.76 39 2.76 43 2.77 27 2.77 34 2.78 42 2.78 49 2.79 35 2.79 50 2.82 34 0.077 0.577 0.157- 28 2.75 20 2.75 27 2.75 47 2.77 36 2.77 43 2.78 35 2.78 33 2.78 40 2.78 51 2.79 55 2.80 53 2.82 35 0.077 0.327 0.157- 24 2.74 51 2.75 44 2.76 22 2.76 46 2.76 36 2.77 39 2.77 20 2.77 34 2.78 33 2.79 58 2.82 57 2.83 36 0.827 0.578 0.157- 18 2.75 41 2.76 55 2.77 17 2.77 35 2.77 20 2.77 38 2.77 44 2.77 34 2.77 40 2.79 58 2.81 64 2.82 37 0.578 0.078 0.158- 33 2.76 30 2.76 40 2.76 42 2.77 48 2.77 21 2.77 31 2.77 38 2.78 39 2.78 50 2.80 52 2.81 56 2.81 38 0.578 0.828 0.158- 19 2.77 17 2.77 45 2.77 40 2.77 21 2.77 36 2.77 41 2.77 39 2.77 37 2.78 56 2.80 61 2.80 64 2.81 39 0.327 0.078 0.158- 33 2.76 45 2.77 23 2.77 21 2.77 35 2.77 38 2.77 46 2.78 37 2.78 22 2.78 50 2.80 57 2.80 61 2.81 40 0.827 0.829 0.158- 30 2.76 48 2.76 37 2.76 28 2.77 17 2.77 38 2.77 55 2.77 47 2.77 34 2.78 36 2.79 56 2.81 54 2.81 41 0.578 0.578 0.158- 18 2.76 36 2.76 25 2.76 42 2.77 44 2.77 62 2.77 38 2.77 43 2.78 19 2.78 45 2.78 64 2.80 60 2.83 42 0.579 0.328 0.158- 44 2.75 29 2.76 41 2.77 48 2.77 37 2.77 31 2.77 25 2.77 49 2.77 43 2.78 33 2.78 60 2.82 52 2.82 43 0.328 0.577 0.157- 25 2.76 47 2.76 26 2.76 27 2.76 33 2.77 34 2.78 41 2.78 42 2.78 45 2.79 62 2.79 53 2.81 49 2.81 44 0.828 0.327 0.158- 42 2.75 35 2.76 48 2.76 29 2.77 46 2.77 41 2.77 36 2.77 24 2.78 18 2.78 58 2.79 59 2.81 60 2.82 45 0.327 0.829 0.158- 26 2.76 46 2.76 39 2.77 23 2.77 19 2.77 38 2.77 47 2.77 62 2.78 41 2.78 43 2.79 61 2.80 63 2.82 46 0.078 0.077 0.158- 32 2.75 45 2.76 48 2.76 35 2.76 44 2.77 39 2.78 23 2.78 47 2.78 24 2.78 57 2.79 59 2.81 63 2.81 47 0.079 0.826 0.159- 43 2.76 34 2.77 45 2.77 40 2.77 46 2.78 48 2.78 53 2.78 26 2.79 28 2.79 32 2.79 63 2.79 54 2.80 48 0.828 0.078 0.158- 32 2.76 46 2.76 40 2.76 44 2.76 42 2.77 37 2.77 30 2.77 29 2.78 47 2.78 59 2.80 52 2.80 54 2.81 49 0.414 0.408 0.236- 52 2.75 60 2.76 50 2.76 42 2.77 53 2.78 33 2.79 62 2.80 43 2.81 51 2.81 50 0.412 0.160 0.237- 56 2.76 61 2.76 49 2.76 51 2.76 52 2.78 57 2.78 37 2.80 39 2.80 33 2.82 51 0.161 0.407 0.234- 57 2.74 35 2.75 58 2.76 33 2.76 50 2.76 34 2.79 53 2.79 55 2.80 49 2.81 52 0.662 0.160 0.238- 49 2.75 54 2.76 59 2.76 56 2.77 60 2.77 50 2.78 48 2.80 37 2.81 42 2.82 53 0.162 0.658 0.237- 49 2.78 47 2.78 62 2.79 51 2.79 55 2.79 54 2.80 63 2.80 43 2.81 34 2.82 54 0.910 0.911 0.238- 52 2.76 56 2.77 59 2.77 55 2.78 63 2.78 47 2.80 53 2.80 48 2.81 40 2.81 55 0.909 0.661 0.235- 64 2.75 56 2.76 36 2.77 40 2.77 58 2.77 54 2.78 53 2.79 34 2.80 51 2.80 56 0.661 0.911 0.237- 50 2.76 55 2.76 61 2.77 52 2.77 54 2.77 64 2.77 38 2.80 37 2.81 40 2.81 57 0.161 0.159 0.237- 51 2.74 63 2.75 59 2.76 61 2.77 58 2.78 50 2.78 46 2.79 39 2.80 35 2.83 58 0.910 0.410 0.237- 60 2.76 51 2.76 59 2.77 64 2.77 55 2.77 57 2.78 44 2.79 36 2.81 35 2.82 59 0.911 0.160 0.237- 52 2.76 57 2.76 58 2.77 60 2.77 63 2.77 54 2.77 48 2.80 46 2.81 44 2.81 60 0.662 0.410 0.238- 58 2.76 49 2.76 59 2.77 52 2.77 64 2.77 62 2.78 42 2.82 44 2.82 41 2.83 61 0.411 0.911 0.237- 50 2.76 62 2.76 57 2.77 56 2.77 64 2.77 63 2.77 38 2.80 45 2.80 39 2.81 62 0.412 0.661 0.236- 66 2.29 64 2.76 61 2.76 41 2.77 63 2.77 60 2.78 45 2.78 53 2.79 43 2.79 49 2.80 63 0.161 0.911 0.238- 57 2.75 61 2.77 59 2.77 62 2.77 54 2.78 47 2.79 53 2.80 46 2.81 45 2.82 64 0.661 0.661 0.237- 55 2.75 62 2.76 61 2.77 58 2.77 60 2.77 56 2.77 41 2.80 38 2.81 36 2.82 65 0.585 0.351 0.327- 71 1.02 66 2.08 66 0.454 0.556 0.306- 69 1.04 65 2.08 62 2.29 67 0.239 0.509 0.331- 70 0.98 68 1.55 68 0.106 0.655 0.332- 70 0.98 67 1.55 69 0.430 0.587 0.340- 66 1.04 70 0.155 0.569 0.314- 68 0.98 67 0.98 71 0.601 0.343 0.362- 65 1.02 72 0.344 0.452 0.382- 73 0.460 0.479 0.383- 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) 0.660398280 0.662863800 0.000866870 0.410590040 0.913005680 0.000670980 0.410616940 0.663052500 0.001078150 0.160549340 0.912876870 0.001302410 0.910265280 0.412812840 0.000898020 0.910796740 0.162563570 0.001180800 0.660621150 0.412913920 0.001066420 0.160640880 0.162678720 0.000639970 0.910608050 0.912931930 0.001465000 0.910210210 0.663149790 0.000815510 0.660346290 0.912955610 0.000938800 0.160619370 0.663000690 0.001017030 0.660639740 0.162754630 0.001068860 0.410892510 0.412758740 0.001092750 0.410714610 0.162631340 0.000920200 0.160613950 0.412759200 0.000709710 0.743915130 0.745748310 0.079864750 0.743994220 0.495348900 0.080098020 0.494006920 0.745996150 0.079914770 0.993807330 0.495597180 0.079396660 0.494142740 0.995566230 0.080054150 0.244205650 0.245319430 0.079596990 0.244450810 0.995604110 0.079897760 0.994333490 0.244784440 0.079881380 0.494220820 0.495668830 0.080095140 0.244046710 0.745426880 0.080267010 0.244244410 0.495365950 0.079651890 0.994365950 0.745441040 0.080162780 0.744671010 0.245002000 0.080132720 0.744062030 0.995518050 0.080233820 0.494485770 0.245356770 0.080042100 0.994881390 0.994289470 0.080763530 0.328472620 0.327206050 0.157184490 0.077457420 0.577479400 0.156804040 0.076564370 0.327315280 0.156902900 0.827270140 0.577642680 0.157315530 0.578056850 0.078427980 0.157943490 0.577734030 0.828176090 0.157786920 0.327497200 0.078400350 0.157714410 0.827328710 0.828934970 0.157720370 0.578229830 0.577700980 0.157731370 0.579313880 0.327657180 0.157802500 0.327799750 0.577477880 0.157447230 0.827692210 0.327335890 0.158063270 0.327329000 0.829079890 0.157593100 0.077575430 0.077496710 0.157990010 0.078736460 0.826262420 0.159034010 0.828319730 0.077646290 0.158232590 0.413754940 0.407789840 0.236088200 0.411739740 0.159554640 0.236990600 0.160606820 0.406960700 0.234422360 0.661923050 0.160116990 0.237521110 0.162269100 0.658029780 0.236998720 0.910497210 0.910865870 0.237572940 0.908790350 0.661084080 0.235334020 0.660708640 0.911079320 0.237121140 0.160933200 0.159480750 0.236882910 0.910174590 0.410380300 0.236858460 0.911061900 0.160469620 0.237476050 0.661573080 0.410310530 0.237991170 0.411302930 0.910802430 0.237037060 0.411962780 0.661430280 0.235682910 0.161362900 0.911098330 0.237511290 0.660779900 0.660864760 0.237089630 0.584967780 0.351118140 0.327213310 0.453934770 0.555705910 0.306121180 0.239491120 0.508652830 0.331456390 0.106499010 0.654826090 0.331802610 0.430258950 0.586792220 0.340273400 0.155116340 0.568953000 0.313730020 0.600944760 0.342698770 0.361784090 0.343674030 0.452093070 0.382496440 0.459500920 0.479177590 0.383274180 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) 0.66039828 0.66286380 0.00086687 0.41059004 0.91300568 0.00067098 0.41061694 0.66305250 0.00107815 0.16054934 0.91287687 0.00130241 0.91026528 0.41281284 0.00089802 0.91079674 0.16256357 0.00118080 0.66062115 0.41291392 0.00106642 0.16064088 0.16267872 0.00063997 0.91060805 0.91293193 0.00146500 0.91021021 0.66314979 0.00081551 0.66034629 0.91295561 0.00093880 0.16061937 0.66300069 0.00101703 0.66063974 0.16275463 0.00106886 0.41089251 0.41275874 0.00109275 0.41071461 0.16263134 0.00092020 0.16061395 0.41275920 0.00070971 0.74391513 0.74574831 0.07986475 0.74399422 0.49534890 0.08009802 0.49400692 0.74599615 0.07991477 0.99380733 0.49559718 0.07939666 0.49414274 0.99556623 0.08005415 0.24420565 0.24531943 0.07959699 0.24445081 0.99560411 0.07989776 0.99433349 0.24478444 0.07988138 0.49422082 0.49566883 0.08009514 0.24404671 0.74542688 0.08026701 0.24424441 0.49536595 0.07965189 0.99436595 0.74544104 0.08016278 0.74467101 0.24500200 0.08013272 0.74406203 0.99551805 0.08023382 0.49448577 0.24535677 0.08004210 0.99488139 0.99428947 0.08076353 0.32847262 0.32720605 0.15718449 0.07745742 0.57747940 0.15680404 0.07656437 0.32731528 0.15690290 0.82727014 0.57764268 0.15731553 0.57805685 0.07842798 0.15794349 0.57773403 0.82817609 0.15778692 0.32749720 0.07840035 0.15771441 0.82732871 0.82893497 0.15772037 0.57822983 0.57770098 0.15773137 0.57931388 0.32765718 0.15780250 0.32779975 0.57747788 0.15744723 0.82769221 0.32733589 0.15806327 0.32732900 0.82907989 0.15759310 0.07757543 0.07749671 0.15799001 0.07873646 0.82626242 0.15903401 0.82831973 0.07764629 0.15823259 0.41375494 0.40778984 0.23608820 0.41173974 0.15955464 0.23699060 0.16060682 0.40696070 0.23442236 0.66192305 0.16011699 0.23752111 0.16226910 0.65802978 0.23699872 0.91049721 0.91086587 0.23757294 0.90879035 0.66108408 0.23533402 0.66070864 0.91107932 0.23712114 0.16093320 0.15948075 0.23688291 0.91017459 0.41038030 0.23685846 0.91106190 0.16046962 0.23747605 0.66157308 0.41031053 0.23799117 0.41130293 0.91080243 0.23703706 0.41196278 0.66143028 0.23568291 0.16136290 0.91109833 0.23751129 0.66077990 0.66086476 0.23708963 0.58496778 0.35111814 0.32721331 0.45393477 0.55570591 0.30612118 0.23949112 0.50865283 0.33145639 0.10649901 0.65482609 0.33180261 0.43025895 0.58679222 0.34027340 0.15511634 0.56895300 0.31373002 0.60094476 0.34269877 0.36178409 0.34367403 0.45209307 0.38249644 0.45950092 0.47917759 0.38327418 position of ions in cartesian coordinates (Angst): 10.99632048 6.36451076 0.02518466 9.61337056 8.76625708 0.01949359 8.22806611 6.36632257 0.03132286 6.84048059 8.76502030 0.03783815 12.38042588 3.96363742 0.02608965 10.99907407 1.56086000 0.03430509 9.61320702 3.96460795 0.03098207 2.68281035 1.56196562 0.01859267 15.15661077 8.76554896 0.04256178 13.76754542 6.36725671 0.02369253 12.38211525 8.76577633 0.02727440 5.45608116 6.36582512 0.02954718 8.22666788 1.56269447 0.03105296 6.84363065 3.96311798 0.03174702 5.45508982 1.56151070 0.02673403 4.06882015 3.96312240 0.02061879 12.38172939 7.16032939 2.32026367 10.99452991 4.75611039 2.32704072 9.61239626 7.16270903 2.32171687 13.76555889 4.75849426 2.30666452 10.99738108 9.55896519 2.32576619 4.06739905 2.35544339 2.31248459 8.22928192 9.55932889 2.32122269 12.38102475 2.35030666 2.32074681 8.22709103 4.75918221 2.32695705 6.83795701 7.15724317 2.33195029 5.45394889 4.75627410 2.31407957 15.15674893 7.15737912 2.32892216 9.61424815 2.35239557 2.32804884 13.76794385 9.55850258 2.33098604 6.84243638 2.35580191 2.32541611 16.54194213 9.54670633 2.34637539 5.45559270 3.14168073 4.56658865 4.05999014 5.54468936 4.55553566 2.66331696 3.14272951 4.55840778 12.37399297 5.54625710 4.57039568 6.84361926 0.75302909 4.58863943 10.99623055 7.95176270 4.58409069 4.06553663 0.75276380 4.58198410 13.76766830 7.95904911 4.58215726 9.61323145 5.54681687 4.58247683 8.23914517 3.14601227 4.58454333 6.83550177 5.54467476 4.57422188 10.99110950 3.14292739 4.59211933 8.22502551 7.96044057 4.57845976 1.28966999 0.74408747 4.58999095 5.45328669 7.93338853 4.62032167 9.61392521 0.74552366 4.59703848 6.84782128 3.91540891 6.85893178 5.44939980 1.53196965 6.88514868 4.03659741 3.90744789 6.81053511 8.22627418 1.53736907 6.90056128 5.44681557 6.31809675 6.88538459 15.14392880 8.74571162 6.90206706 13.74035242 6.34742272 6.83702104 12.37573147 8.74776106 6.88894118 2.66832349 1.53126019 6.88202003 12.36593574 3.94028130 6.88130970 10.99040617 1.54075486 6.89925218 9.60932921 3.93961140 6.91421765 9.60906070 8.74510249 6.88649846 8.23399461 6.35074677 6.84715713 6.83964120 8.74794359 6.90027598 10.98946989 6.34531691 6.88802574 8.43188402 3.37127353 9.50633607 8.11325616 5.33563041 8.89355881 5.47490479 4.88384856 9.62960778 4.81073873 6.28733640 9.63966631 8.02309012 5.63410674 9.88576320 4.87372106 5.46282282 9.11461397 8.56234683 3.29043464 10.51070064 6.31643402 4.34078797 11.11244437 7.75073667 4.60084097 11.13503960 -------------------------------------------------------------------------------------------------------- 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 4602 (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) : 0.4225153E+04 (-0.2539055E+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 235, dipolmoment 0.000000 0.000000 -0.000346 electrons x Angstroem Tr[quadrupol] -14316.204749 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.008445 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66078272 Ewald energy TEWEN = 354458.29341677 -Hartree energ DENC = -404947.51559215 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.92423039 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00456651 eigenvalues EBANDS = 2472.98320695 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4225.15316822 eV energy without entropy = 4225.14860170 energy(sigma->0) = 4225.15164605 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11040 total energy-change (2. order) :-0.4330709E+04 (-0.3929853E+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 235, dipolmoment 0.000000 0.000000 -0.000346 electrons x Angstroem Tr[quadrupol] -14316.204749 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.008445 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66078272 Ewald energy TEWEN = 354458.29341677 -Hartree energ DENC = -404947.51559215 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.92423039 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00227601 eigenvalues EBANDS = -1857.71918682 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -105.55606807 eV energy without entropy = -105.55379206 energy(sigma->0) = -105.55530940 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10248 total energy-change (2. order) :-0.3211685E+03 (-0.3007579E+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 235, dipolmoment 0.000000 0.000000 -0.000346 electrons x Angstroem Tr[quadrupol] -14316.204749 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.008445 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66078272 Ewald energy TEWEN = 354458.29341677 -Hartree energ DENC = -404947.51559215 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.92423039 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00484588 eigenvalues EBANDS = -2178.89485077 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.72461014 eV energy without entropy = -426.72945602 energy(sigma->0) = -426.72622543 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10912 total energy-change (2. order) :-0.8456269E+01 (-0.8354735E+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 235, dipolmoment 0.000000 0.000000 -0.000346 electrons x Angstroem Tr[quadrupol] -14316.204749 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.008445 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66078272 Ewald energy TEWEN = 354458.29341677 -Hartree energ DENC = -404947.51559215 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.92423039 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00908063 eigenvalues EBANDS = -2187.35535472 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.18087934 eV energy without entropy = -435.18995997 energy(sigma->0) = -435.18390622 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11120 total energy-change (2. order) :-0.2844959E+00 (-0.2835671E+00) number of electron 674.0000010 magnetization 69.7825613 augmentation part 188.6930712 magnetization 54.6529048 DIPCOR: dipole corrections for dipol direction 3 min pos 235, dipolmoment 0.000000 0.000000 -0.000346 electrons x Angstroem Tr[quadrupol] -14316.204749 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.008445 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99257E+01 rms(broyden)= 0.99253E+01 rms(prec ) = 0.99934E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66078272 Ewald energy TEWEN = 354458.29341677 -Hartree energ DENC = -404947.51559215 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.92423039 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00915928 eigenvalues EBANDS = -2187.63992933 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.46537529 eV energy without entropy = -435.47453458 energy(sigma->0) = -435.46842839 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9717 total energy-change (2. order) : 0.5757262E+02 (-0.1151498E+02) number of electron 674.0000010 magnetization 66.5061406 augmentation part 198.5243753 magnetization 48.0414435 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 0.148341 electrons x Angstroem Tr[quadrupol] -14306.957527 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000644 eV added-field ion interaction 0.809084 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67781E+01 rms(broyden)= 0.67779E+01 rms(prec ) = 0.69882E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0577 1.0577 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.46077773 Ewald energy TEWEN = 354458.29341677 -Hartree energ DENC = -404215.02431229 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 378.44186734 PAW double counting = 52054.80592783 -50345.95244811 entropy T*S EENTRO = 0.00063454 eigenvalues EBANDS = -2781.86924832 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.89275120 eV energy without entropy = -377.89338574 energy(sigma->0) = -377.89296271 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10070 total energy-change (2. order) :-0.1438816E+03 (-0.1804225E+02) number of electron 674.0000010 magnetization 63.6603599 augmentation part 193.8778073 magnetization 52.1955590 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -2.122447 electrons x Angstroem Tr[quadrupol] -14327.722034 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.131790 eV added-field ion interaction -43.239316 eV (added to PSCEN) Broyden mixing: rms(total) = 0.94168E+01 rms(broyden)= 0.94167E+01 rms(prec ) = 0.10855E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8540 1.3745 0.3335 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1310.28123177 Ewald energy TEWEN = 354458.29341677 -Hartree energ DENC = -404998.92543561 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.43723996 PAW double counting = 57108.18912245 -55444.76801438 entropy T*S EENTRO = -0.00225214 eigenvalues EBANDS = -2038.23033373 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -521.77439159 eV energy without entropy = -521.77213945 energy(sigma->0) = -521.77364088 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10128 total energy-change (2. order) : 0.8106437E+02 (-0.7770707E+01) number of electron 674.0000011 magnetization 62.1798151 augmentation part 199.4843775 magnetization 49.0549909 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 1.870321 electrons x Angstroem Tr[quadrupol] -14319.650121 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.102339 eV added-field ion interaction 4.620768 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62778E+01 rms(broyden)= 0.62775E+01 rms(prec ) = 0.78883E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8120 1.6766 0.5028 0.2567 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.17076682 Ewald energy TEWEN = 354458.29341677 -Hartree energ DENC = -404503.14559756 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.18564601 PAW double counting = 60096.37764054 -58466.06842050 entropy T*S EENTRO = 0.00468352 eigenvalues EBANDS = -2471.47878817 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -440.71001925 eV energy without entropy = -440.71470277 energy(sigma->0) = -440.71158043 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10194 total energy-change (2. order) :-0.1560630E+02 (-0.4499374E+01) number of electron 674.0000010 magnetization 59.9649664 augmentation part 199.8706325 magnetization 47.0411457 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -2.139317 electrons x Angstroem Tr[quadrupol] -14311.403666 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.133893 eV added-field ion interaction -11.668287 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71363E+01 rms(broyden)= 0.71360E+01 rms(prec ) = 0.99426E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8183 2.1262 0.7166 0.3030 0.1274 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.85015752 Ewald energy TEWEN = 354458.29341677 -Hartree energ DENC = -404265.52615477 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.07522591 PAW double counting = 61029.82509967 -59408.59546963 entropy T*S EENTRO = 0.01007705 eigenvalues EBANDS = -2699.19930533 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -456.31631951 eV energy without entropy = -456.32639656 energy(sigma->0) = -456.31967853 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10527 total energy-change (2. order) : 0.5475872E+02 (-0.4726630E+01) number of electron 674.0000011 magnetization 57.9853181 augmentation part 201.4328536 magnetization 39.4408013 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 1.411621 electrons x Angstroem Tr[quadrupol] -14319.319751 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.058297 eV added-field ion interaction 20.334574 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47421E+01 rms(broyden)= 0.47418E+01 rms(prec ) = 0.56522E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7505 2.3085 0.7546 0.2915 0.2915 0.1062 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.92861464 Ewald energy TEWEN = 354458.29341677 -Hartree energ DENC = -404441.30693056 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.30508059 PAW double counting = 62059.32359087 -60447.03325269 entropy T*S EENTRO = 0.00327872 eigenvalues EBANDS = -2494.02202987 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.55759821 eV energy without entropy = -401.56087694 energy(sigma->0) = -401.55869112 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9606 total energy-change (2. order) : 0.2424587E+02 (-0.8320212E+00) number of electron 674.0000011 magnetization 57.1017884 augmentation part 201.3765514 magnetization 41.5341163 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.352125 electrons x Angstroem Tr[quadrupol] -14319.774261 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003627 eV added-field ion interaction 4.021795 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26003E+01 rms(broyden)= 0.26002E+01 rms(prec ) = 0.28600E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7079 1.9869 0.7895 0.7895 0.2865 0.2865 0.1084 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.67050484 Ewald energy TEWEN = 354458.29341677 -Hartree energ DENC = -404499.61819409 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.32496146 PAW double counting = 62669.71090012 -61061.50367883 entropy T*S EENTRO = 0.01600582 eigenvalues EBANDS = -2391.15627702 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.31172760 eV energy without entropy = -377.32773343 energy(sigma->0) = -377.31706288 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10188 total energy-change (2. order) : 0.1251830E+01 (-0.6916154E+00) number of electron 674.0000011 magnetization 56.0353511 augmentation part 201.1887073 magnetization 39.9888487 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.276440 electrons x Angstroem Tr[quadrupol] -14317.898046 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002236 eV added-field ion interaction 3.157354 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20154E+01 rms(broyden)= 0.20153E+01 rms(prec ) = 0.23952E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6776 1.9371 0.8210 0.8210 0.5151 0.2704 0.2704 0.1081 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.80745560 Ewald energy TEWEN = 354458.29341677 -Hartree energ DENC = -404467.45173170 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.96916094 PAW double counting = 61852.95453119 -60233.77443783 entropy T*S EENTRO = -0.00548270 eigenvalues EBANDS = -2432.80344281 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.05989723 eV energy without entropy = -376.05441453 energy(sigma->0) = -376.05806966 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10066 total energy-change (2. order) :-0.9560536E+00 (-0.2448662E+00) number of electron 674.0000011 magnetization 54.6237920 augmentation part 200.9372458 magnetization 38.7781369 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.094601 electrons x Angstroem Tr[quadrupol] -14318.195977 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000262 eV added-field ion interaction 1.080479 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13758E+01 rms(broyden)= 0.13758E+01 rms(prec ) = 0.14784E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6658 1.9916 0.8698 0.8698 0.7119 0.2804 0.2804 0.1081 0.2143 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.73255481 Ewald energy TEWEN = 354458.29341677 -Hartree energ DENC = -404485.12343126 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.44469839 PAW double counting = 61853.68069903 -60233.59612528 entropy T*S EENTRO = -0.00637174 eigenvalues EBANDS = -2412.39202486 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.01595084 eV energy without entropy = -377.00957909 energy(sigma->0) = -377.01382692 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10197 total energy-change (2. order) :-0.2469433E+01 (-0.1090994E+00) number of electron 674.0000010 magnetization 52.4855982 augmentation part 200.8101106 magnetization 36.0030203 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.108290 electrons x Angstroem Tr[quadrupol] -14318.837982 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000343 eV added-field ion interaction -1.236837 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11432E+01 rms(broyden)= 0.11431E+01 rms(prec ) = 0.12692E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6503 2.0064 0.9837 0.9837 0.6620 0.1081 0.3107 0.2812 0.2812 0.2352 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.41515800 Ewald energy TEWEN = 354458.29341677 -Hartree energ DENC = -404516.03050395 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.08846309 PAW double counting = 62004.57424005 -60385.50865285 entropy T*S EENTRO = -0.00661352 eigenvalues EBANDS = -2378.26152505 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.48538415 eV energy without entropy = -379.47877063 energy(sigma->0) = -379.48317964 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10765 total energy-change (2. order) :-0.5927462E+01 (-0.1461765E+00) number of electron 674.0000010 magnetization 50.0860755 augmentation part 200.6512922 magnetization 33.7479620 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.204175 electrons x Angstroem Tr[quadrupol] -14319.599870 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001220 eV added-field ion interaction -3.550357 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12682E+01 rms(broyden)= 0.12681E+01 rms(prec ) = 0.15692E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6949 1.9678 1.1644 1.1644 0.6819 0.5494 0.5494 0.2766 0.2766 0.1081 0.2101 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.10076090 Ewald energy TEWEN = 354458.29341677 -Hartree energ DENC = -404554.13729138 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.20849639 PAW double counting = 61986.25456120 -60366.00057529 entropy T*S EENTRO = 0.00300694 eigenvalues EBANDS = -2342.08585535 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.41284652 eV energy without entropy = -385.41585346 energy(sigma->0) = -385.41384883 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11315 total energy-change (2. order) :-0.4367599E+01 (-0.2106707E+00) number of electron 674.0000010 magnetization 47.0893116 augmentation part 200.2992944 magnetization 31.7228524 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.137647 electrons x Angstroem Tr[quadrupol] -14320.518696 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000554 eV added-field ion interaction -1.982816 eV (added to PSCEN) Broyden mixing: rms(total) = 0.97753E+00 rms(broyden)= 0.97750E+00 rms(prec ) = 0.11419E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7288 1.8494 1.4378 1.4378 0.9976 0.5829 0.5829 0.1081 0.2780 0.2780 0.2574 0.2067 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.66896727 Ewald energy TEWEN = 354458.29341677 -Hartree energ DENC = -404589.76393260 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 360.71436963 PAW double counting = 61858.25672194 -60235.59476557 entropy T*S EENTRO = 0.00462955 eigenvalues EBANDS = -2312.31048548 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.78044517 eV energy without entropy = -389.78507473 energy(sigma->0) = -389.78198836 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11045 total energy-change (2. order) :-0.4635617E+01 (-0.1343714E+00) number of electron 674.0000010 magnetization 45.5951655 augmentation part 200.0942883 magnetization 30.8776735 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.029771 electrons x Angstroem Tr[quadrupol] -14321.531490 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000026 eV added-field ion interaction -0.251200 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69392E+00 rms(broyden)= 0.69388E+00 rms(prec ) = 0.71135E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7116 1.8329 1.5418 1.5418 0.9512 0.5421 0.5421 0.4740 0.1081 0.2767 0.2767 0.2473 0.2049 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.40111141 Ewald energy TEWEN = 354458.29341677 -Hartree energ DENC = -404620.56808375 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.37972713 PAW double counting = 61773.22191733 -60149.04602000 entropy T*S EENTRO = 0.00281619 eigenvalues EBANDS = -2286.05158048 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.41606210 eV energy without entropy = -394.41887829 energy(sigma->0) = -394.41700083 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10189 total energy-change (2. order) :-0.1996726E+01 (-0.3097248E-01) number of electron 674.0000010 magnetization 42.5114694 augmentation part 200.0781303 magnetization 28.1694377 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 -0.015101 electrons x Angstroem Tr[quadrupol] -14321.853541 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000007 eV added-field ion interaction 0.007748 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64882E+00 rms(broyden)= 0.64881E+00 rms(prec ) = 0.66426E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7374 1.9976 1.9976 1.2893 0.7165 0.7165 0.7241 0.7241 0.1081 0.2770 0.2770 0.3152 0.2392 0.2043 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66007893 Ewald energy TEWEN = 354458.29341677 -Hartree energ DENC = -404626.53039736 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.90427536 PAW double counting = 61762.08474625 -60137.88415150 entropy T*S EENTRO = -0.00170720 eigenvalues EBANDS = -2280.88968233 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.41278776 eV energy without entropy = -396.41108056 energy(sigma->0) = -396.41221870 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11317 total energy-change (2. order) :-0.2724552E+01 (-0.6994245E-01) number of electron 674.0000010 magnetization 39.4200565 augmentation part 200.1413642 magnetization 26.1396157 DIPCOR: dipole corrections for dipol direction 3 min pos 241, dipolmoment 0.000000 0.000000 -0.027791 electrons x Angstroem Tr[quadrupol] -14322.164517 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000023 eV added-field ion interaction 0.180097 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65001E+00 rms(broyden)= 0.65000E+00 rms(prec ) = 0.67322E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7623 2.5668 2.0714 0.9213 0.9213 0.9677 0.7331 0.7331 0.1081 0.3813 0.2775 0.2775 0.2774 0.2052 0.2305 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.83241188 Ewald energy TEWEN = 354458.29341677 -Hartree energ DENC = -404628.74394935 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.17104001 PAW double counting = 61736.62132550 -60112.54024242 entropy T*S EENTRO = -0.00841171 eigenvalues EBANDS = -2279.71356374 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.13733975 eV energy without entropy = -399.12892804 energy(sigma->0) = -399.13453585 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11634 total energy-change (2. order) :-0.2172351E+01 (-0.7314625E-01) number of electron 674.0000010 magnetization 37.3756526 augmentation part 200.1812800 magnetization 25.2763886 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.079979 electrons x Angstroem Tr[quadrupol] -14322.233875 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000187 eV added-field ion interaction -2.106625 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59602E+00 rms(broyden)= 0.59602E+00 rms(prec ) = 0.62272E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7461 2.6856 2.1207 1.0117 1.0117 0.8344 0.8344 0.6439 0.1081 0.2771 0.2771 0.3713 0.3576 0.2481 0.2115 0.1989 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.54552561 Ewald energy TEWEN = 354458.29341677 -Hartree energ DENC = -404628.41829708 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.81622037 PAW double counting = 61695.85973469 -60071.61723065 entropy T*S EENTRO = -0.01561388 eigenvalues EBANDS = -2278.72408035 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.30969121 eV energy without entropy = -401.29407734 energy(sigma->0) = -401.30448659 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11119 total energy-change (2. order) :-0.1654897E+01 (-0.3266937E-01) number of electron 674.0000010 magnetization 35.1539236 augmentation part 200.1740091 magnetization 23.9322751 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.104669 electrons x Angstroem Tr[quadrupol] -14322.277106 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000321 eV added-field ion interaction -4.006112 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54979E+00 rms(broyden)= 0.54979E+00 rms(prec ) = 0.57555E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7542 2.8038 2.0748 1.0695 1.0695 0.8823 0.8823 0.6277 0.5085 0.5085 0.1081 0.2771 0.2771 0.3200 0.2456 0.2059 0.2059 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.64590515 Ewald energy TEWEN = 354458.29341677 -Hartree energ DENC = -404626.24074723 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.57294169 PAW double counting = 61670.19626552 -60045.78918044 entropy T*S EENTRO = -0.01964624 eigenvalues EBANDS = -2279.57417661 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.96458810 eV energy without entropy = -402.94494185 energy(sigma->0) = -402.95803935 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11594 total energy-change (2. order) :-0.1945693E+01 (-0.3749169E-01) number of electron 674.0000010 magnetization 27.5548726 augmentation part 200.1363646 magnetization 17.2171097 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.097138 electrons x Angstroem Tr[quadrupol] -14322.420420 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000276 eV added-field ion interaction -4.007716 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50043E+00 rms(broyden)= 0.50042E+00 rms(prec ) = 0.51336E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8709 3.9445 1.9514 1.5237 1.5237 0.9486 0.9486 0.6392 0.6392 0.6835 0.1081 0.3827 0.2772 0.2772 0.3055 0.2447 0.2063 0.2022 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.64434591 Ewald energy TEWEN = 354458.29341677 -Hartree energ DENC = -404624.32007676 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.99592612 PAW double counting = 61665.72740081 -60041.46389554 entropy T*S EENTRO = -0.01238646 eigenvalues EBANDS = -2281.72564551 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.91028135 eV energy without entropy = -404.89789489 energy(sigma->0) = -404.90615253 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14380 total energy-change (2. order) :-0.4491264E+01 (-0.2528270E+00) number of electron 674.0000010 magnetization 23.9566476 augmentation part 200.0429147 magnetization 16.8014538 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.053369 electrons x Angstroem Tr[quadrupol] -14322.909542 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000083 eV added-field ion interaction -1.883432 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51735E+00 rms(broyden)= 0.51733E+00 rms(prec ) = 0.53760E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9485 5.4851 2.0313 1.6433 1.6433 0.9594 0.9594 0.7335 0.6499 0.6499 0.4385 0.1081 0.2770 0.2770 0.3252 0.2462 0.2395 0.2051 0.2020 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.76882224 Ewald energy TEWEN = 354458.29341677 -Hartree energ DENC = -404612.41489776 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.22238110 PAW double counting = 61641.21299956 -60017.70219342 entropy T*S EENTRO = -0.02616051 eigenvalues EBANDS = -2295.70654650 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.40154522 eV energy without entropy = -409.37538471 energy(sigma->0) = -409.39282505 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12380 total energy-change (2. order) :-0.2464161E+01 (-0.5593386E-01) number of electron 674.0000010 magnetization 23.6258729 augmentation part 200.0068564 magnetization 18.3216825 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.069142 electrons x Angstroem Tr[quadrupol] -14322.817217 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000140 eV added-field ion interaction -2.440058 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55449E+00 rms(broyden)= 0.55448E+00 rms(prec ) = 0.56636E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8995 5.4376 2.0128 1.6274 1.6274 0.9566 0.9566 0.7421 0.6449 0.6449 0.4471 0.1081 0.2770 0.2770 0.3250 0.2503 0.2421 0.2052 0.2020 0.1072 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.21214022 Ewald energy TEWEN = 354458.29341677 -Hartree energ DENC = -404600.24277497 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.95515823 PAW double counting = 61589.00218753 -59965.67363051 entropy T*S EENTRO = -0.02687289 eigenvalues EBANDS = -2307.33596344 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.86570576 eV energy without entropy = -411.83883287 energy(sigma->0) = -411.85674813 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10462 total energy-change (2. order) :-0.5619746E+00 (-0.2117030E-02) number of electron 674.0000010 magnetization 23.6657279 augmentation part 200.0065809 magnetization 18.5422442 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.073216 electrons x Angstroem Tr[quadrupol] -14322.745939 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000157 eV added-field ion interaction -2.583850 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55446E+00 rms(broyden)= 0.55446E+00 rms(prec ) = 0.56601E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8857 5.4089 1.9735 1.6146 1.6146 0.9546 0.9546 0.6166 0.7447 0.6403 0.6403 0.4515 0.1081 0.2770 0.2770 0.3297 0.2532 0.2456 0.2070 0.2048 0.1975 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.06833087 Ewald energy TEWEN = 354458.29341677 -Hartree energ DENC = -404598.03425936 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.39711457 PAW double counting = 61582.09811628 -59958.78531600 entropy T*S EENTRO = -0.02599802 eigenvalues EBANDS = -2309.38971875 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.42768034 eV energy without entropy = -412.40168232 energy(sigma->0) = -412.41901433 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11297 total energy-change (2. order) : 0.6546800E-01 (-0.5372120E-03) number of electron 674.0000010 magnetization 23.9528102 augmentation part 200.0077338 magnetization 18.8087255 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.073101 electrons x Angstroem Tr[quadrupol] -14322.745952 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000156 eV added-field ion interaction -2.579759 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55424E+00 rms(broyden)= 0.55424E+00 rms(prec ) = 0.56582E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8609 5.4262 1.9957 1.6066 1.6066 0.8583 0.9523 0.9523 0.7553 0.6368 0.6368 0.4436 0.3326 0.2770 0.2770 0.1081 0.2479 0.2479 0.2065 0.2065 0.1967 0.1092 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.07242261 Ewald energy TEWEN = 354458.29341677 -Hartree energ DENC = -404598.30449890 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.46131236 PAW double counting = 61583.01431428 -59959.70246012 entropy T*S EENTRO = -0.02615117 eigenvalues EBANDS = -2309.12120147 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.36221234 eV energy without entropy = -412.33606117 energy(sigma->0) = -412.35349528 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10160 total energy-change (2. order) : 0.1095924E+00 (-0.1867657E-03) number of electron 674.0000010 magnetization 25.4879299 augmentation part 200.0082330 magnetization 20.1797676 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.071365 electrons x Angstroem Tr[quadrupol] -14322.775770 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000149 eV added-field ion interaction -2.518516 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54847E+00 rms(broyden)= 0.54847E+00 rms(prec ) = 0.55982E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8678 5.3730 2.0214 1.4697 1.6014 1.6014 0.9501 0.9501 0.7533 0.6358 0.6358 0.4380 0.2896 0.2896 0.1081 0.3261 0.2770 0.2770 0.2484 0.2407 0.2036 0.2036 0.1986 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.13367316 Ewald energy TEWEN = 354458.29341677 -Hartree energ DENC = -404599.84737698 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.56811858 PAW double counting = 61584.70914111 -59961.36420999 entropy T*S EENTRO = -0.02709224 eigenvalues EBANDS = -2307.66892361 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.25261990 eV energy without entropy = -412.22552765 energy(sigma->0) = -412.24358915 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12856 total energy-change (2. order) : 0.2566259E+00 (-0.1928069E-02) number of electron 674.0000010 magnetization 29.5287276 augmentation part 200.0017231 magnetization 23.3483882 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.072919 electrons x Angstroem Tr[quadrupol] -14322.870576 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000156 eV added-field ion interaction -2.790925 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51678E+00 rms(broyden)= 0.51677E+00 rms(prec ) = 0.52646E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9527 5.3204 3.5568 2.0235 1.5922 1.5922 0.9454 0.9454 0.7366 0.6400 0.6400 0.5292 0.5292 0.4706 0.1081 0.2771 0.2771 0.3485 0.2962 0.2521 0.2360 0.2047 0.2011 0.1887 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.86125721 Ewald energy TEWEN = 354458.29341677 -Hartree energ DENC = -404605.77671824 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.87725553 PAW double counting = 61587.63964568 -59964.16386380 entropy T*S EENTRO = -0.02891273 eigenvalues EBANDS = -2301.64870770 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.99599398 eV energy without entropy = -411.96708125 energy(sigma->0) = -411.98635640 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15970 total energy-change (2. order) : 0.6001028E+00 (-0.9609460E-02) number of electron 674.0000010 magnetization 35.0686587 augmentation part 200.0013235 magnetization 26.7687859 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.087251 electrons x Angstroem Tr[quadrupol] -14323.084055 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000223 eV added-field ion interaction -3.599791 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48163E+00 rms(broyden)= 0.48162E+00 rms(prec ) = 0.49316E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0970 6.8209 5.6568 1.9387 1.6098 1.6098 0.9631 0.9631 0.7569 0.7569 0.7271 0.6395 0.6395 0.4426 0.4426 0.1081 0.2772 0.2772 0.3169 0.3074 0.2497 0.2360 0.2048 0.2014 0.1830 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.05232413 Ewald energy TEWEN = 354458.29341677 -Hartree energ DENC = -404619.69377285 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.72242361 PAW double counting = 61624.17390593 -60000.68623878 entropy T*S EENTRO = -0.01315495 eigenvalues EBANDS = -2287.19542840 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.39589123 eV energy without entropy = -411.38273628 energy(sigma->0) = -411.39150624 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17154 total energy-change (2. order) : 0.1971070E+00 (-0.1851034E-01) number of electron 674.0000010 magnetization 33.2365413 augmentation part 200.0370055 magnetization 23.1538353 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.098153 electrons x Angstroem Tr[quadrupol] -14323.167355 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000282 eV added-field ion interaction -4.049587 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66508E+00 rms(broyden)= 0.66507E+00 rms(prec ) = 0.68270E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0023 5.9391 5.0635 1.9866 1.5803 1.5803 0.9472 0.9472 0.7140 0.7140 0.7415 0.6429 0.6429 0.2988 0.4504 0.4504 0.1081 0.2772 0.2772 0.3180 0.3015 0.2498 0.2361 0.2048 0.2014 0.1833 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.60246918 Ewald energy TEWEN = 354458.29341677 -Hartree energ DENC = -404624.97494538 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.51824499 PAW double counting = 61677.37408763 -60054.35842537 entropy T*S EENTRO = -0.00706941 eigenvalues EBANDS = -2281.59719592 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.19878421 eV energy without entropy = -411.19171480 energy(sigma->0) = -411.19642774 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12197 total energy-change (2. order) :-0.3106179E+00 (-0.1124784E-02) number of electron 674.0000010 magnetization 17.6251365 augmentation part 200.0349640 magnetization 7.9679999 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.097320 electrons x Angstroem Tr[quadrupol] -14323.100533 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000277 eV added-field ion interaction -4.015212 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61067E+00 rms(broyden)= 0.61067E+00 rms(prec ) = 0.63096E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0279 7.9826 2.2964 2.2964 2.0937 1.5725 1.5725 0.9467 0.9467 0.8330 0.6835 0.6835 0.6024 0.6024 0.5033 0.5033 0.1081 0.2771 0.2771 0.3281 0.3035 0.2484 0.2382 0.2357 0.2048 0.2014 0.1839 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.63684815 Ewald energy TEWEN = 354458.29341677 -Hartree energ DENC = -404621.57859505 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.08389958 PAW double counting = 61658.44884505 -60035.30526420 entropy T*S EENTRO = -0.00863444 eigenvalues EBANDS = -2285.03055128 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.50940212 eV energy without entropy = -411.50076768 energy(sigma->0) = -411.50652397 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17886 total energy-change (2. order) :-0.9884291E+00 (-0.1077247E+00) number of electron 674.0000010 magnetization 7.1265409 augmentation part 200.0424434 magnetization 3.8409608 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.080608 electrons x Angstroem Tr[quadrupol] -14322.078066 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000190 eV added-field ion interaction -3.085223 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61185E+00 rms(broyden)= 0.61180E+00 rms(prec ) = 0.62631E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1988 12.1736 2.7475 2.7475 2.1624 1.5949 1.5949 0.9902 0.9902 0.7628 0.7628 0.6377 0.6377 0.6131 0.5194 0.5194 0.1081 0.2771 0.2771 0.3640 0.3215 0.2926 0.2512 0.2360 0.1838 0.2048 0.2013 0.1975 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.56692417 Ewald energy TEWEN = 354458.29341677 -Hartree energ DENC = -404566.26434327 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.67212128 PAW double counting = 61459.50944068 -59835.76556411 entropy T*S EENTRO = -0.01397071 eigenvalues EBANDS = -2341.44648936 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.49783123 eV energy without entropy = -412.48386052 energy(sigma->0) = -412.49317433 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17798 total energy-change (2. order) :-0.6979873E+00 (-0.4794548E-01) number of electron 674.0000010 magnetization 2.1718485 augmentation part 200.1030766 magnetization 1.0785569 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.039734 electrons x Angstroem Tr[quadrupol] -14321.083166 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000046 eV added-field ion interaction -0.928018 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39999E+00 rms(broyden)= 0.39997E+00 rms(prec ) = 0.42323E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2826 15.4070 2.7192 2.7192 2.1809 1.5804 1.5804 1.0463 1.0463 0.6907 0.6907 0.7091 0.7091 0.5270 0.5270 0.5855 0.1081 0.2771 0.2771 0.3537 0.3537 0.3036 0.2649 0.2451 0.2330 0.2046 0.2013 0.1903 0.1814 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.72427375 Ewald energy TEWEN = 354458.29341677 -Hartree energ DENC = -404517.25972264 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.75073133 PAW double counting = 61357.63503471 -59734.16052342 entropy T*S EENTRO = 0.01134414 eigenvalues EBANDS = -2392.14100647 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.19581852 eV energy without entropy = -413.20716266 energy(sigma->0) = -413.19959990 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16094 total energy-change (2. order) :-0.6167677E+00 (-0.1052280E-01) number of electron 674.0000010 magnetization 2.5829571 augmentation part 200.1184657 magnetization 2.5275882 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.021114 electrons x Angstroem Tr[quadrupol] -14320.672179 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000013 eV added-field ion interaction -0.178154 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38808E+00 rms(broyden)= 0.38808E+00 rms(prec ) = 0.41807E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2449 15.2075 2.7132 2.7132 2.1598 1.5893 1.5893 1.0657 1.0657 0.6829 0.6829 0.6606 0.6606 0.5601 0.5601 0.6076 0.1081 0.3580 0.3580 0.2771 0.2771 0.3459 0.3079 0.2857 0.2519 0.2367 0.2048 0.2014 0.1835 0.1869 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.47417090 Ewald energy TEWEN = 354458.29341677 -Hartree energ DENC = -404494.62022227 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.99341951 PAW double counting = 61348.19818744 -59725.03600828 entropy T*S EENTRO = 0.00446251 eigenvalues EBANDS = -2415.07064608 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.81258619 eV energy without entropy = -413.81704870 energy(sigma->0) = -413.81407369 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11054 total energy-change (2. order) :-0.1660780E+00 (-0.5551151E-03) number of electron 674.0000010 magnetization 4.1689308 augmentation part 200.1164741 magnetization 4.0718831 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 -0.018480 electrons x Angstroem Tr[quadrupol] -14320.482252 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000010 eV added-field ion interaction -0.045655 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33827E+00 rms(broyden)= 0.33827E+00 rms(prec ) = 0.36475E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2982 16.2514 2.7841 2.7841 1.9851 1.7588 1.7588 1.2216 1.2216 0.8989 0.8989 0.6365 0.6365 0.6833 0.6092 0.6092 0.5020 0.5020 0.1081 0.3859 0.2771 0.2771 0.3312 0.3014 0.2611 0.2500 0.2361 0.2048 0.2014 0.1824 0.1875 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.60667247 Ewald energy TEWEN = 354458.29341677 -Hartree energ DENC = -404491.01985184 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.77790926 PAW double counting = 61379.56055224 -59756.64886857 entropy T*S EENTRO = 0.00464141 eigenvalues EBANDS = -2418.50376923 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.97866420 eV energy without entropy = -413.98330561 energy(sigma->0) = -413.98021133 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15466 total energy-change (2. order) :-0.1269086E+01 (-0.6183921E-02) number of electron 674.0000010 magnetization 3.4214439 augmentation part 200.1495169 magnetization 3.0590935 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.004117 electrons x Angstroem Tr[quadrupol] -14319.913783 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.059311 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28123E+00 rms(broyden)= 0.28123E+00 rms(prec ) = 0.30696E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3401 18.3772 2.7143 2.7143 1.9154 1.9154 1.7957 1.2911 1.2911 0.9129 0.9129 0.6492 0.6492 0.6441 0.6441 0.6142 0.5203 0.5203 0.4159 0.1081 0.2771 0.2771 0.3387 0.3007 0.2726 0.2494 0.2353 0.2048 0.2015 0.2101 0.1826 0.1870 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.59302591 Ewald energy TEWEN = 354458.29341677 -Hartree energ DENC = -404469.34097145 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.29689724 PAW double counting = 61485.33357763 -59863.44310811 entropy T*S EENTRO = 0.00490671 eigenvalues EBANDS = -2438.93612814 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.24775014 eV energy without entropy = -415.25265685 energy(sigma->0) = -415.24938571 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14933 total energy-change (2. order) :-0.5555552E+00 (-0.3772081E-02) number of electron 674.0000010 magnetization 1.7236782 augmentation part 200.1845650 magnetization 1.4996240 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.026873 electrons x Angstroem Tr[quadrupol] -14319.372431 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000021 eV added-field ion interaction 1.349248 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19656E+00 rms(broyden)= 0.19656E+00 rms(prec ) = 0.21187E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3630 20.0217 2.6089 2.6089 1.9502 1.9502 1.7946 1.3109 1.3109 0.9402 0.9402 0.7480 0.7480 0.5575 0.5575 0.5843 0.5843 0.5931 0.4386 0.1081 0.3741 0.2771 0.2771 0.3268 0.3037 0.2640 0.2509 0.2362 0.2048 0.2014 0.1874 0.1828 0.1745 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.00156429 Ewald energy TEWEN = 354458.29341677 -Hartree energ DENC = -404447.80906342 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.54461733 PAW double counting = 61520.49138471 -59899.14171348 entropy T*S EENTRO = 0.00319148 eigenvalues EBANDS = -2461.13733629 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.80330530 eV energy without entropy = -415.80649678 energy(sigma->0) = -415.80436913 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13687 total energy-change (2. order) :-0.2375378E+00 (-0.1936836E-02) number of electron 674.0000010 magnetization 1.2491481 augmentation part 200.1997716 magnetization 1.3023017 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.031392 electrons x Angstroem Tr[quadrupol] -14318.936958 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000029 eV added-field ion interaction 0.826855 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15386E+00 rms(broyden)= 0.15386E+00 rms(prec ) = 0.16297E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3788 20.9883 2.6023 2.6023 1.9682 1.9682 1.8600 1.3506 1.3506 1.0208 1.0208 0.8222 0.8222 0.5948 0.5948 0.6378 0.5241 0.5241 0.4810 0.4810 0.1081 0.2771 0.2771 0.3471 0.3080 0.2884 0.2540 0.2483 0.2360 0.2048 0.2014 0.1875 0.1824 0.1657 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.47916423 Ewald energy TEWEN = 354458.29341677 -Hartree energ DENC = -404433.74185793 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.21215871 PAW double counting = 61508.37943771 -59887.06348703 entropy T*S EENTRO = 0.00287289 eigenvalues EBANDS = -2474.55318170 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.04084305 eV energy without entropy = -416.04371594 energy(sigma->0) = -416.04180068 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12339 total energy-change (2. order) :-0.2503203E+00 (-0.9215303E-03) number of electron 674.0000010 magnetization 1.6143362 augmentation part 200.2092885 magnetization 1.7160642 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.067343 electrons x Angstroem Tr[quadrupol] -14318.680900 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000133 eV added-field ion interaction 3.582127 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13076E+00 rms(broyden)= 0.13076E+00 rms(prec ) = 0.14708E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3744 21.3560 2.5900 2.5900 2.0530 2.0530 1.9201 1.3595 1.3595 1.0562 1.0562 0.8553 0.8553 0.6147 0.6147 0.6527 0.5730 0.5730 0.4856 0.4856 0.1081 0.3760 0.2771 0.2771 0.3381 0.3040 0.2760 0.2466 0.2466 0.2366 0.2048 0.2014 0.1876 0.1825 0.1647 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.23433185 Ewald energy TEWEN = 354458.29341677 -Hartree energ DENC = -404421.47142954 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.90821226 PAW double counting = 61505.29957528 -59883.92881145 entropy T*S EENTRO = 0.00229464 eigenvalues EBANDS = -2489.57938646 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.29116334 eV energy without entropy = -416.29345798 energy(sigma->0) = -416.29192822 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12067 total energy-change (2. order) :-0.1917533E+00 (-0.9116448E-03) number of electron 674.0000010 magnetization 1.6292880 augmentation part 200.2104849 magnetization 1.6369236 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.087456 electrons x Angstroem Tr[quadrupol] -14318.365871 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000224 eV added-field ion interaction 5.695751 eV (added to PSCEN) Broyden mixing: rms(total) = 0.97021E-01 rms(broyden)= 0.97020E-01 rms(prec ) = 0.11233E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3795 21.8671 2.5409 2.5409 2.2804 2.2804 2.0404 1.2683 1.2683 1.0706 1.0706 0.8956 0.8956 0.6926 0.6926 0.6335 0.6335 0.6017 0.5131 0.5131 0.4380 0.1081 0.3513 0.2771 0.2771 0.3071 0.2948 0.2666 0.2501 0.2361 0.2361 0.2048 0.2014 0.1876 0.1824 0.1643 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.34786489 Ewald energy TEWEN = 354458.29341677 -Hartree energ DENC = -404410.13976743 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.68082017 PAW double counting = 61514.37930027 -59892.97277481 entropy T*S EENTRO = 0.00081267 eigenvalues EBANDS = -2503.02322245 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.48291660 eV energy without entropy = -416.48372927 energy(sigma->0) = -416.48318749 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11986 total energy-change (2. order) :-0.1045256E+00 (-0.7845349E-03) number of electron 674.0000010 magnetization 1.5120494 augmentation part 200.2081046 magnetization 1.4800834 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.089404 electrons x Angstroem Tr[quadrupol] -14317.941089 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000234 eV added-field ion interaction 6.089337 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86497E-01 rms(broyden)= 0.86495E-01 rms(prec ) = 0.91962E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3739 22.2317 2.5350 2.5350 2.3935 2.3935 2.2120 1.2904 1.2904 0.9351 0.9351 0.9688 0.9688 0.8474 0.8474 0.6104 0.6104 0.5686 0.5136 0.5136 0.4769 0.1081 0.3587 0.2771 0.2771 0.3174 0.3062 0.2750 0.2502 0.2365 0.2429 0.2048 0.2014 0.1824 0.1878 0.1917 0.1642 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.74144093 Ewald energy TEWEN = 354458.29341677 -Hartree energ DENC = -404398.07376267 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.55309309 PAW double counting = 61517.78587359 -59896.28887833 entropy T*S EENTRO = 0.00070298 eigenvalues EBANDS = -2515.54996185 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.58744218 eV energy without entropy = -416.58814516 energy(sigma->0) = -416.58767651 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12010 total energy-change (2. order) :-0.1200934E+00 (-0.7867164E-03) number of electron 674.0000010 magnetization 1.3331720 augmentation part 200.2088536 magnetization 1.2822384 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.089663 electrons x Angstroem Tr[quadrupol] -14317.454830 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000235 eV added-field ion interaction 6.106990 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66785E-01 rms(broyden)= 0.66783E-01 rms(prec ) = 0.73228E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3733 22.5141 2.5376 2.5376 2.5423 2.4356 2.4356 1.3075 1.3075 1.1998 0.9751 0.9751 0.8496 0.8496 0.8538 0.6069 0.6069 0.5847 0.5104 0.5104 0.4643 0.4643 0.1081 0.3549 0.2771 0.2771 0.3172 0.2992 0.2706 0.2496 0.2364 0.2402 0.2048 0.2014 0.1876 0.1824 0.1639 0.1711 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.75909222 Ewald energy TEWEN = 354458.29341677 -Hartree energ DENC = -404384.24988008 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.41038018 PAW double counting = 61521.24847595 -59899.65015854 entropy T*S EENTRO = -0.00048459 eigenvalues EBANDS = -2529.46901077 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.70753555 eV energy without entropy = -416.70705095 energy(sigma->0) = -416.70737402 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11681 total energy-change (2. order) :-0.1058010E+00 (-0.7113369E-03) number of electron 674.0000010 magnetization 1.2687025 augmentation part 200.2118048 magnetization 1.2038814 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.093469 electrons x Angstroem Tr[quadrupol] -14317.016162 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000256 eV added-field ion interaction 6.087354 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52889E-01 rms(broyden)= 0.52888E-01 rms(prec ) = 0.55701E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3874 22.7826 3.1291 2.5313 2.5313 2.4368 2.4368 1.5824 1.2597 1.2597 1.0045 1.0045 0.8876 0.8876 0.8410 0.7100 0.6102 0.6102 0.5141 0.5141 0.5460 0.5460 0.1081 0.3786 0.2771 0.2771 0.3461 0.3102 0.2983 0.2681 0.2500 0.2363 0.2382 0.2048 0.2014 0.1876 0.1824 0.1640 0.1683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.73943660 Ewald energy TEWEN = 354458.29341677 -Hartree energ DENC = -404371.21288113 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.28949509 PAW double counting = 61520.24181399 -59898.51230283 entropy T*S EENTRO = -0.00004172 eigenvalues EBANDS = -2542.60290665 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.81333658 eV energy without entropy = -416.81329486 energy(sigma->0) = -416.81332267 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12146 total energy-change (2. order) :-0.6329164E-01 (-0.9773173E-03) number of electron 674.0000010 magnetization 0.8981585 augmentation part 200.2192786 magnetization 0.7842995 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.098669 electrons x Angstroem Tr[quadrupol] -14316.554927 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000285 eV added-field ion interaction 5.837218 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63932E-01 rms(broyden)= 0.63931E-01 rms(prec ) = 0.69299E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3849 22.8982 3.8756 2.5360 2.5360 2.1178 2.1178 2.1334 1.2823 1.2823 0.9719 0.9719 0.9126 0.9126 0.7844 0.7608 0.6089 0.6089 0.6464 0.5131 0.5131 0.5194 0.4376 0.1081 0.2771 0.2771 0.3627 0.3433 0.2999 0.2999 0.2674 0.2501 0.2367 0.2379 0.2048 0.2014 0.1876 0.1824 0.1640 0.1683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.48927106 Ewald energy TEWEN = 354458.29341677 -Hartree energ DENC = -404357.12531229 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.19833443 PAW double counting = 61525.04142798 -59903.28426415 entropy T*S EENTRO = 0.00053077 eigenvalues EBANDS = -2556.44066610 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.87662822 eV energy without entropy = -416.87715899 energy(sigma->0) = -416.87680514 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11304 total energy-change (2. order) :-0.6327951E-01 (-0.3969258E-03) number of electron 674.0000010 magnetization 0.3069281 augmentation part 200.2180358 magnetization 0.2326329 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.093113 electrons x Angstroem Tr[quadrupol] -14316.298342 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000254 eV added-field ion interaction 4.952923 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44025E-01 rms(broyden)= 0.44024E-01 rms(prec ) = 0.46959E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4116 23.1159 4.9734 2.5439 2.5439 2.2359 2.2359 2.2363 1.3003 1.3003 0.9509 0.9509 0.9354 0.9354 0.8934 0.8934 0.7117 0.6097 0.6097 0.5108 0.5108 0.5390 0.5390 0.1081 0.3932 0.2771 0.2771 0.3522 0.3102 0.3009 0.2770 0.2614 0.2501 0.2367 0.2374 0.2048 0.2014 0.1876 0.1824 0.1640 0.1682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.60500689 Ewald energy TEWEN = 354458.29341677 -Hartree energ DENC = -404350.12352586 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.11110342 PAW double counting = 61526.88711129 -59905.17311932 entropy T*S EENTRO = 0.00015760 eigenvalues EBANDS = -2562.49069182 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.93990773 eV energy without entropy = -416.94006533 energy(sigma->0) = -416.93996026 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12091 total energy-change (2. order) :-0.9314000E-01 (-0.7847784E-03) number of electron 674.0000010 magnetization 0.0555970 augmentation part 200.2224061 magnetization 0.0682096 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.079608 electrons x Angstroem Tr[quadrupol] -14315.960934 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000185 eV added-field ion interaction 3.997035 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42615E-01 rms(broyden)= 0.42613E-01 rms(prec ) = 0.51508E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4237 23.2937 5.9104 2.5422 2.5422 2.3885 2.3885 2.1903 1.2917 1.2917 1.0155 1.0155 0.9388 0.9388 0.9268 0.9268 0.6104 0.6104 0.6033 0.6033 0.5106 0.5106 0.5533 0.1081 0.3916 0.3916 0.2771 0.2771 0.3504 0.3143 0.3001 0.2715 0.2538 0.2509 0.2369 0.2372 0.2048 0.2014 0.1876 0.1824 0.1640 0.1682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.64918758 Ewald energy TEWEN = 354458.29341677 -Hartree energ DENC = -404340.66106291 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.98427724 PAW double counting = 61528.81200844 -59907.17646988 entropy T*S EENTRO = -0.00006719 eigenvalues EBANDS = -2570.88497108 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.03304773 eV energy without entropy = -417.03298054 energy(sigma->0) = -417.03302533 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11873 total energy-change (2. order) :-0.5484324E-01 (-0.6314764E-03) number of electron 674.0000010 magnetization 0.1075519 augmentation part 200.2281875 magnetization 0.1464338 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.068461 electrons x Angstroem Tr[quadrupol] -14315.706873 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000137 eV added-field ion interaction 3.233094 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36149E-01 rms(broyden)= 0.36148E-01 rms(prec ) = 0.44645E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4483 23.3293 7.2396 2.5396 2.5396 2.3596 2.3124 2.3124 1.2806 1.2806 1.2988 1.2988 0.9409 0.9409 0.8654 0.8654 0.6161 0.6161 0.6510 0.6510 0.5866 0.5119 0.5119 0.4810 0.4810 0.1081 0.2771 0.2771 0.3644 0.3390 0.3024 0.3024 0.2692 0.2504 0.2465 0.2369 0.2369 0.2048 0.2014 0.1876 0.1824 0.1640 0.1682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.88529469 Ewald energy TEWEN = 354458.29341677 -Hartree energ DENC = -404333.38531617 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.91925743 PAW double counting = 61528.35014479 -59906.70648183 entropy T*S EENTRO = 0.00015723 eigenvalues EBANDS = -2577.39499718 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.08789097 eV energy without entropy = -417.08804820 energy(sigma->0) = -417.08794338 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11606 total energy-change (2. order) :-0.6851245E-01 (-0.4031752E-03) number of electron 674.0000010 magnetization 0.1040257 augmentation part 200.2260721 magnetization 0.1139079 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.057795 electrons x Angstroem Tr[quadrupol] -14315.606837 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000098 eV added-field ion interaction 2.556935 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23237E-01 rms(broyden)= 0.23236E-01 rms(prec ) = 0.27282E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4697 23.3162 8.7256 2.5396 2.5396 2.6193 2.1986 2.1986 1.4594 1.4594 1.2910 1.2910 0.9499 0.9499 0.8794 0.8794 0.6865 0.6865 0.6142 0.6142 0.6127 0.5127 0.5127 0.4956 0.4956 0.1081 0.3842 0.2771 0.2771 0.3553 0.3155 0.3069 0.2982 0.2689 0.2496 0.2470 0.2369 0.2369 0.2048 0.2014 0.1876 0.1824 0.1640 0.1682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.20917532 Ewald energy TEWEN = 354458.29341677 -Hartree energ DENC = -404331.48479573 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.86789336 PAW double counting = 61529.59067271 -59907.90940363 entropy T*S EENTRO = 0.00038145 eigenvalues EBANDS = -2578.67437698 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.15640342 eV energy without entropy = -417.15678486 energy(sigma->0) = -417.15653057 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11442 total energy-change (2. order) :-0.7699999E-01 (-0.2493996E-03) number of electron 674.0000010 magnetization 0.0317217 augmentation part 200.2207426 magnetization 0.0266436 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.045251 electrons x Angstroem Tr[quadrupol] -14315.570430 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000060 eV added-field ion interaction 1.866955 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15840E-01 rms(broyden)= 0.15839E-01 rms(prec ) = 0.18223E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4941 23.3645 10.1654 2.5378 2.5378 2.3614 2.3614 2.2781 2.0037 1.2911 1.2911 1.1178 0.9426 0.9426 0.9021 0.9021 0.8015 0.8015 0.6124 0.6124 0.6258 0.6258 0.5111 0.5111 0.5054 0.5054 0.1081 0.3717 0.2771 0.2771 0.3483 0.3082 0.3009 0.2911 0.2681 0.2500 0.2448 0.2368 0.2368 0.2048 0.2014 0.1876 0.1824 0.1640 0.1682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.51923253 Ewald energy TEWEN = 354458.29341677 -Hartree energ DENC = -404331.56092071 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.80739821 PAW double counting = 61529.78655099 -59908.09171107 entropy T*S EENTRO = 0.00039005 eigenvalues EBANDS = -2577.93839348 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.23340341 eV energy without entropy = -417.23379346 energy(sigma->0) = -417.23353342 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10944 total energy-change (2. order) :-0.4626881E-01 (-0.1091265E-03) number of electron 674.0000010 magnetization 0.0247848 augmentation part 200.2207450 magnetization 0.0324180 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.037607 electrons x Angstroem Tr[quadrupol] -14315.575362 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000041 eV added-field ion interaction 1.439370 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10301E-01 rms(broyden)= 0.10301E-01 rms(prec ) = 0.11177E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5450 23.7169 10.7197 2.3374 2.3374 2.5109 2.3310 2.3310 1.4843 1.4843 0.8359 0.8359 0.8163 0.6876 0.6876 0.6868 0.6444 0.6444 0.5113 0.5113 0.5265 0.4107 0.3888 0.1278 0.3614 0.3263 0.3156 0.3034 0.3034 0.1644 0.1681 0.1831 0.1861 0.2018 0.2036 0.2798 0.2679 0.2485 0.2452 0.2356 0.2374 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.09166621 Ewald energy TEWEN = 354458.29341677 -Hartree energ DENC = -404331.89993597 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.75946951 PAW double counting = 61527.96659541 -59906.29971094 entropy T*S EENTRO = 0.00039990 eigenvalues EBANDS = -2577.14220641 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.27967222 eV energy without entropy = -417.28007211 energy(sigma->0) = -417.27980552 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10682 total energy-change (2. order) :-0.3304919E-01 (-0.4364839E-04) number of electron 674.0000010 magnetization 0.0889811 augmentation part 200.2216058 magnetization 0.0973791 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.030845 electrons x Angstroem Tr[quadrupol] -14315.586919 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000028 eV added-field ion interaction 1.088530 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76625E-02 rms(broyden)= 0.76623E-02 rms(prec ) = 0.84555E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5383 23.4106 11.1515 2.3676 2.3676 2.4997 2.4791 2.4791 1.5047 1.5047 1.0042 0.8235 0.8235 0.7275 0.7275 0.6775 0.6775 0.6572 0.5123 0.5123 0.5328 0.4958 0.3890 0.3711 0.3711 0.1324 0.3264 0.3185 0.3021 0.3021 0.1646 0.1681 0.1828 0.1862 0.2022 0.2037 0.2672 0.2783 0.2490 0.2448 0.2369 0.2378 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.74084023 Ewald energy TEWEN = 354458.29341677 -Hartree energ DENC = -404332.47231161 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.72583419 PAW double counting = 61526.77793987 -59905.13167840 entropy T*S EENTRO = 0.00039436 eigenvalues EBANDS = -2576.19779012 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.31272141 eV energy without entropy = -417.31311577 energy(sigma->0) = -417.31285286 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10375 total energy-change (2. order) :-0.2340639E-01 (-0.2191567E-04) number of electron 674.0000010 magnetization 0.0766897 augmentation part 200.2208339 magnetization 0.0677798 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.024771 electrons x Angstroem Tr[quadrupol] -14315.603329 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000018 eV added-field ion interaction 0.874197 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77310E-02 rms(broyden)= 0.77309E-02 rms(prec ) = 0.91098E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5393 23.3604 11.5892 2.3731 2.3731 2.5838 2.5507 2.5507 1.4986 1.4986 1.3717 0.8218 0.8218 0.7900 0.7900 0.6611 0.6611 0.6017 0.6017 0.5107 0.5107 0.5091 0.5091 0.1384 0.3890 0.3628 0.3628 0.1647 0.1680 0.1862 0.1827 0.2019 0.2038 0.3184 0.3164 0.3023 0.3023 0.2668 0.2769 0.2489 0.2448 0.2368 0.2380 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.52651703 Ewald energy TEWEN = 354458.29341677 -Hartree energ DENC = -404333.36120747 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.70736242 PAW double counting = 61525.51407936 -59903.86192266 entropy T*S EENTRO = 0.00037961 eigenvalues EBANDS = -2575.10538617 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.33612780 eV energy without entropy = -417.33650741 energy(sigma->0) = -417.33625434 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9258 total energy-change (2. order) :-0.1436610E-01 (-0.1067055E-04) number of electron 674.0000010 magnetization 0.0333659 augmentation part 200.2205476 magnetization 0.0222896 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.020086 electrons x Angstroem Tr[quadrupol] -14315.614556 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000012 eV added-field ion interaction 0.648924 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61188E-02 rms(broyden)= 0.61187E-02 rms(prec ) = 0.76703E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5339 23.4372 11.8042 2.3684 2.3684 2.6249 2.6186 2.6186 1.6141 1.5019 1.5019 0.8367 0.8367 0.8348 0.8348 0.6682 0.6682 0.6301 0.6301 0.5107 0.5107 0.5296 0.5296 0.4035 0.1420 0.3651 0.3651 0.3570 0.1648 0.1679 0.1862 0.1827 0.2017 0.2038 0.3004 0.3004 0.3159 0.3115 0.2750 0.2672 0.2487 0.2448 0.2368 0.2379 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.30125018 Ewald energy TEWEN = 354458.29341677 -Hartree energ DENC = -404334.01505735 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.69599680 PAW double counting = 61524.37964359 -59902.72420118 entropy T*S EENTRO = 0.00040841 eigenvalues EBANDS = -2574.23258443 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.35049390 eV energy without entropy = -417.35090231 energy(sigma->0) = -417.35063004 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8534 total energy-change (2. order) :-0.6871478E-02 (-0.5683502E-05) number of electron 674.0000010 magnetization 0.0008873 augmentation part 200.2207040 magnetization -0.0040255 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.017127 electrons x Angstroem Tr[quadrupol] -14315.622537 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000009 eV added-field ion interaction 0.502223 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35032E-02 rms(broyden)= 0.35029E-02 rms(prec ) = 0.44690E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5327 23.4574 11.9326 2.3729 2.3729 2.9356 2.9356 2.0957 2.0957 1.4929 1.4929 0.8362 0.8362 0.8460 0.8460 0.7261 0.7261 0.6779 0.6779 0.5144 0.5144 0.5644 0.5644 0.5063 0.1421 0.3822 0.3673 0.3673 0.1648 0.1679 0.1862 0.1827 0.2016 0.2038 0.3286 0.3161 0.3055 0.2974 0.2974 0.2726 0.2672 0.2488 0.2448 0.2368 0.2379 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.15455231 Ewald energy TEWEN = 354458.29341677 -Hartree energ DENC = -404334.46328005 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.69034712 PAW double counting = 61523.71833409 -59902.06426392 entropy T*S EENTRO = 0.00041123 eigenvalues EBANDS = -2573.63751625 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.35736538 eV energy without entropy = -417.35777661 energy(sigma->0) = -417.35750245 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8288 total energy-change (2. order) :-0.3389616E-02 (-0.4707416E-05) number of electron 674.0000010 magnetization -0.0183716 augmentation part 200.2208410 magnetization -0.0172229 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.014185 electrons x Angstroem Tr[quadrupol] -14315.634577 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000006 eV added-field ion interaction 0.373636 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23530E-02 rms(broyden)= 0.23527E-02 rms(prec ) = 0.26528E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3979 16.8218 11.8510 3.2821 1.9948 1.9948 2.1649 2.0597 1.6672 1.1525 1.1525 0.9188 0.9188 0.8825 0.6825 0.5752 0.5752 0.4953 0.4953 0.5607 0.4291 0.4214 0.1280 0.3678 0.3678 0.1680 0.1641 0.1855 0.1855 0.1995 0.3345 0.3212 0.3085 0.3023 0.2311 0.2387 0.2437 0.2492 0.2860 0.2676 0.2700 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.02596776 Ewald energy TEWEN = 354458.29341677 -Hartree energ DENC = -404335.09802479 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.68883891 PAW double counting = 61523.61650018 -59901.96759745 entropy T*S EENTRO = 0.00042650 eigenvalues EBANDS = -2572.87091619 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.36075499 eV energy without entropy = -417.36118150 energy(sigma->0) = -417.36089716 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7763 total energy-change (2. order) :-0.1427431E-02 (-0.2998501E-05) number of electron 674.0000010 magnetization -0.0117418 augmentation part 200.2206546 magnetization -0.0074408 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.011973 electrons x Angstroem Tr[quadrupol] -14315.642294 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000004 eV added-field ion interaction 0.243909 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20554E-02 rms(broyden)= 0.20551E-02 rms(prec ) = 0.21205E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4055 17.1811 12.0078 3.5200 2.0004 2.0004 2.1803 2.1803 1.7199 1.1386 1.1386 0.9302 0.9302 0.8486 0.7734 0.7734 0.5909 0.5909 0.4959 0.4959 0.5420 0.1240 0.4201 0.3784 0.3784 0.1642 0.1680 0.1854 0.1854 0.1995 0.3435 0.3392 0.3144 0.3090 0.3033 0.2314 0.2390 0.2437 0.2489 0.2781 0.2674 0.2674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.89624232 Ewald energy TEWEN = 354458.29341677 -Hartree energ DENC = -404335.66909331 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.69102109 PAW double counting = 61523.22889893 -59901.57517565 entropy T*S EENTRO = 0.00045823 eigenvalues EBANDS = -2572.17858411 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.36218242 eV energy without entropy = -417.36264065 energy(sigma->0) = -417.36233517 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6935 total energy-change (2. order) :-0.4867889E-03 (-0.1318816E-05) number of electron 674.0000010 magnetization -0.0121080 augmentation part 200.2204214 magnetization -0.0084114 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.009358 electrons x Angstroem Tr[quadrupol] -14315.664192 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction 0.553644 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17474E-02 rms(broyden)= 0.17471E-02 rms(prec ) = 0.22702E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3987 17.1653 12.0715 3.7561 1.9976 1.9976 2.2422 2.2422 1.6537 1.1226 1.1226 1.1369 0.9367 0.9367 0.8317 0.8317 0.5845 0.5845 0.4999 0.4999 0.5339 0.4448 0.4448 0.1183 0.3769 0.3723 0.1641 0.1681 0.1854 0.1854 0.1988 0.3357 0.3087 0.3087 0.3052 0.3052 0.2337 0.2414 0.2414 0.2461 0.2792 0.2670 0.2670 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.20597897 Ewald energy TEWEN = 354458.29341677 -Hartree energ DENC = -404335.98130288 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.69179342 PAW double counting = 61523.47282734 -59901.82087788 entropy T*S EENTRO = 0.00044272 eigenvalues EBANDS = -2572.17558100 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.36266921 eV energy without entropy = -417.36311193 energy(sigma->0) = -417.36281679 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6473 total energy-change (2. order) :-0.3198013E-03 (-0.6979838E-06) number of electron 674.0000010 magnetization -0.0094112 augmentation part 200.2203400 magnetization -0.0054033 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.007372 electrons x Angstroem Tr[quadrupol] -14315.673172 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction 0.568060 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15274E-02 rms(broyden)= 0.15271E-02 rms(prec ) = 0.21281E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3941 17.1664 12.1303 4.0254 2.0113 2.0113 2.2712 2.2712 1.5663 1.4989 1.1156 1.1156 0.9368 0.9368 0.8666 0.8666 0.5804 0.5804 0.5709 0.5709 0.4958 0.4958 0.4258 0.1179 0.3758 0.3758 0.1641 0.1681 0.1852 0.1852 0.1989 0.3500 0.3274 0.3166 0.3078 0.3039 0.2323 0.2415 0.2415 0.2466 0.2911 0.2643 0.2673 0.2749 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.22039576 Ewald energy TEWEN = 354458.29341677 -Hartree energ DENC = -404336.20234718 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.69222720 PAW double counting = 61523.50089604 -59901.85022303 entropy T*S EENTRO = 0.00044152 eigenvalues EBANDS = -2571.96842942 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.36298901 eV energy without entropy = -417.36343054 energy(sigma->0) = -417.36313619 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5418 total energy-change (2. order) :-0.1396259E-03 (-0.3565658E-06) number of electron 674.0000010 magnetization -0.0040397 augmentation part 200.2203077 magnetization -0.0007595 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.006956 electrons x Angstroem Tr[quadrupol] -14315.677831 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction 0.577567 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73814E-03 rms(broyden)= 0.73749E-03 rms(prec ) = 0.78774E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4006 18.0349 12.1370 4.1035 1.9921 1.9921 2.2800 2.2800 1.6435 1.6435 1.1061 1.1061 0.9386 0.9386 0.9077 0.9077 0.6231 0.5092 0.5092 0.5627 0.5627 0.5366 0.5366 0.0835 0.4179 0.3760 0.3760 0.3451 0.1681 0.1641 0.1853 0.1853 0.1991 0.3160 0.3160 0.3054 0.3029 0.2861 0.2326 0.2411 0.2411 0.2455 0.2529 0.2696 0.2675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.22990307 Ewald energy TEWEN = 354458.29341677 -Hartree energ DENC = -404336.33550474 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.69259932 PAW double counting = 61523.48872780 -59901.83849447 entropy T*S EENTRO = 0.00044499 eigenvalues EBANDS = -2571.84485469 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.36312864 eV energy without entropy = -417.36357363 energy(sigma->0) = -417.36327697 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5689 total energy-change (2. order) :-0.6759063E-04 (-0.2674715E-06) number of electron 674.0000010 magnetization -0.0020312 augmentation part 200.2202532 magnetization 0.0000225 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.006915 electrons x Angstroem Tr[quadrupol] -14315.680488 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction 0.594755 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10308E-02 rms(broyden)= 0.10304E-02 rms(prec ) = 0.13805E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2696 11.7843 11.7843 3.6630 2.1565 2.1565 2.0267 1.4669 1.4669 1.0712 1.0712 1.0182 0.8351 0.8351 0.7978 0.5267 0.5267 0.6604 0.6064 0.6064 0.0279 0.5242 0.3937 0.3937 0.1640 0.1680 0.1871 0.1871 0.3542 0.2214 0.3292 0.3197 0.3072 0.3072 0.2905 0.2369 0.2435 0.2504 0.2816 0.2682 0.2682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.24709102 Ewald energy TEWEN = 354458.29341677 -Hartree energ DENC = -404336.44835305 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.69302483 PAW double counting = 61523.47164368 -59901.82145547 entropy T*S EENTRO = 0.00044716 eigenvalues EBANDS = -2571.74964448 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.36319623 eV energy without entropy = -417.36364339 energy(sigma->0) = -417.36334529 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3863 total energy-change (2. order) :-0.2978206E-04 (-0.6137882E-07) number of electron 674.0000010 magnetization -0.0046981 augmentation part 200.2202211 magnetization -0.0031321 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.006925 electrons x Angstroem Tr[quadrupol] -14315.679733 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction 0.595636 eV (added to PSCEN) Broyden mixing: rms(total) = 0.82922E-03 rms(broyden)= 0.82870E-03 rms(prec ) = 0.11320E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2594 11.7149 11.7149 3.6646 2.2331 2.1149 2.1149 1.5802 1.5802 1.0579 1.0579 1.0081 0.8655 0.8655 0.7790 0.7492 0.5281 0.5281 0.6461 0.6084 0.6084 0.0356 0.4343 0.3909 0.3909 0.1640 0.1680 0.1867 0.1867 0.3456 0.2218 0.3295 0.3071 0.3071 0.3130 0.2370 0.2438 0.2489 0.2878 0.2816 0.2657 0.2691 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.24797209 Ewald energy TEWEN = 354458.29341677 -Hartree energ DENC = -404336.50077071 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.69326427 PAW double counting = 61523.44480142 -59901.79443091 entropy T*S EENTRO = 0.00044451 eigenvalues EBANDS = -2571.69855675 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.36322601 eV energy without entropy = -417.36367052 energy(sigma->0) = -417.36337418 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2661 total energy-change (2. order) :-0.8810700E-04 (-0.1055069E-07) number of electron 674.0000010 magnetization -0.0019587 augmentation part 200.2202519 magnetization 0.0000479 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.006916 electrons x Angstroem Tr[quadrupol] -14315.677300 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction 0.594891 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62330E-03 rms(broyden)= 0.62260E-03 rms(prec ) = 0.77233E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2573 11.7312 11.7312 3.6919 2.4015 2.1674 2.1674 1.6820 1.6820 1.0346 1.0346 1.1365 1.0477 0.7836 0.7836 0.7882 0.5268 0.5268 0.6634 0.6103 0.6103 0.0385 0.5265 0.3932 0.3932 0.3601 0.1640 0.1680 0.1868 0.1868 0.2061 0.3314 0.3258 0.3056 0.3056 0.3105 0.2817 0.2715 0.2678 0.2369 0.2502 0.2502 0.2435 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.24722776 Ewald energy TEWEN = 354458.29341677 -Hartree energ DENC = -404336.48367121 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.69308363 PAW double counting = 61523.38004053 -59901.72935207 entropy T*S EENTRO = 0.00044477 eigenvalues EBANDS = -2571.71513759 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.36331412 eV energy without entropy = -417.36375889 energy(sigma->0) = -417.36346238 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3390 total energy-change (2. order) :-0.9933607E-04 (-0.4203781E-07) number of electron 674.0000010 magnetization 0.0003131 augmentation part 200.2202237 magnetization 0.0015314 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.006994 electrons x Angstroem Tr[quadrupol] -14315.673352 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction 0.580671 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39453E-03 rms(broyden)= 0.39343E-03 rms(prec ) = 0.48646E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2612 11.8783 11.8783 3.7650 2.5401 2.2095 2.2095 1.7147 1.7147 1.3517 1.0393 1.0393 1.0387 0.7499 0.7499 0.8105 0.7901 0.0369 0.5194 0.5194 0.6129 0.6129 0.5862 0.4742 0.3934 0.3934 0.1639 0.1681 0.1847 0.1900 0.1935 0.3530 0.3312 0.3056 0.3056 0.3105 0.3075 0.2366 0.2404 0.2488 0.2446 0.2803 0.2678 0.2697 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.23300743 Ewald energy TEWEN = 354458.29341677 -Hartree energ DENC = -404336.51663959 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.69314587 PAW double counting = 61523.35381608 -59901.70287211 entropy T*S EENTRO = 0.00044139 eigenvalues EBANDS = -2571.66836259 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.36341346 eV energy without entropy = -417.36385484 energy(sigma->0) = -417.36356058 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3661 total energy-change (2. order) :-0.9571864E-04 (-0.6015783E-07) number of electron 674.0000010 magnetization -0.0000330 augmentation part 200.2201561 magnetization 0.0005423 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.007043 electrons x Angstroem Tr[quadrupol] -14315.669745 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction 0.563753 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25461E-03 rms(broyden)= 0.25290E-03 rms(prec ) = 0.32951E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2717 12.6689 11.5669 3.8102 2.8675 2.2074 2.2074 1.7258 1.7258 1.5872 1.0315 1.0315 1.0749 0.8705 0.7829 0.7829 0.7526 0.5151 0.5151 0.6694 0.5986 0.5986 0.0365 0.5478 0.4275 0.3852 0.3852 0.1638 0.1680 0.1846 0.1908 0.1908 0.3335 0.3275 0.3105 0.3105 0.3113 0.3047 0.2802 0.2681 0.2681 0.2366 0.2391 0.2488 0.2447 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.21608926 Ewald energy TEWEN = 354458.29341677 -Hartree energ DENC = -404336.55668378 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.69325241 PAW double counting = 61523.35304100 -59901.70201986 entropy T*S EENTRO = 0.00044086 eigenvalues EBANDS = -2571.61167915 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.36350917 eV energy without entropy = -417.36395004 energy(sigma->0) = -417.36365613 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3402 total energy-change (2. order) :-0.1382881E-03 (-0.5019488E-07) number of electron 674.0000010 magnetization -0.0016607 augmentation part 200.2201149 magnetization -0.0011709 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.007117 electrons x Angstroem Tr[quadrupol] -14315.664824 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction 0.548458 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20709E-03 rms(broyden)= 0.20498E-03 rms(prec ) = 0.22461E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1120 12.1698 3.7176 3.7176 2.9983 2.9983 1.6355 1.6355 1.6306 0.8312 0.8312 0.9491 0.9491 0.8350 0.7286 0.7286 0.0177 0.6397 0.6160 0.5543 0.4898 0.4898 0.4154 0.4154 0.3908 0.3646 0.1636 0.1679 0.1938 0.1875 0.3431 0.3156 0.2168 0.3039 0.2949 0.2785 0.2688 0.2688 0.2357 0.2421 0.2494 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.20079380 Ewald energy TEWEN = 354458.29341677 -Hartree energ DENC = -404336.56354492 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.69318001 PAW double counting = 61523.35220291 -59901.70120527 entropy T*S EENTRO = 0.00044062 eigenvalues EBANDS = -2571.58956469 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.36364746 eV energy without entropy = -417.36408808 energy(sigma->0) = -417.36379434 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3002 total energy-change (2. order) :-0.8656348E-04 (-0.3060942E-07) number of electron 674.0000010 magnetization -0.0039847 augmentation part 200.2201108 magnetization -0.0032448 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.007199 electrons x Angstroem Tr[quadrupol] -14315.660089 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction 0.511811 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20195E-03 rms(broyden)= 0.19979E-03 rms(prec ) = 0.22750E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1239 12.1992 4.0562 4.0562 3.1000 3.1000 1.6811 1.6513 1.6513 0.8313 0.8313 1.0770 1.0770 0.7705 0.7162 0.7162 0.0183 0.6384 0.6384 0.6149 0.4673 0.4673 0.4455 0.4455 0.4141 0.3753 0.3655 0.1636 0.1678 0.1867 0.1946 0.3325 0.3136 0.2135 0.3054 0.2302 0.2809 0.2702 0.2702 0.2390 0.2553 0.2493 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.16414685 Ewald energy TEWEN = 354458.29341677 -Hartree energ DENC = -404336.57443080 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.69313085 PAW double counting = 61523.34371416 -59901.69280938 entropy T*S EENTRO = 0.00044034 eigenvalues EBANDS = -2571.54197613 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.36373403 eV energy without entropy = -417.36417437 energy(sigma->0) = -417.36388081 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3421 total energy-change (2. order) :-0.9518521E-04 (-0.5947774E-07) number of electron 674.0000010 magnetization -0.0025869 augmentation part 200.2201154 magnetization -0.0014742 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.007319 electrons x Angstroem Tr[quadrupol] -14315.655045 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction 0.476693 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25221E-03 rms(broyden)= 0.25049E-03 rms(prec ) = 0.27152E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1312 12.1987 4.2202 4.2202 3.3696 3.1254 1.7022 1.7022 1.7505 1.2017 0.8011 0.8011 1.0218 0.7280 0.7280 0.0210 0.7462 0.6640 0.6640 0.5274 0.5274 0.6197 0.5613 0.4053 0.4053 0.4070 0.3846 0.3670 0.1636 0.1677 0.1870 0.1890 0.3324 0.2087 0.2133 0.3144 0.3054 0.2823 0.2705 0.2688 0.2384 0.2490 0.2496 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.12902929 Ewald energy TEWEN = 354458.29341677 -Hartree energ DENC = -404336.57311466 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.69302262 PAW double counting = 61523.32275686 -59901.67194441 entropy T*S EENTRO = 0.00044116 eigenvalues EBANDS = -2571.50807016 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.36382921 eV energy without entropy = -417.36427038 energy(sigma->0) = -417.36397627 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3098 total energy-change (2. order) :-0.5214747E-04 (-0.3171385E-07) number of electron 674.0000010 magnetization -0.0009080 augmentation part 200.2201043 magnetization -0.0002012 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.007414 electrons x Angstroem Tr[quadrupol] -14315.650784 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction 0.438624 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16680E-03 rms(broyden)= 0.16419E-03 rms(prec ) = 0.18634E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1595 12.2466 4.7414 4.7414 3.6734 3.0119 1.9835 1.7244 1.7244 1.3745 0.7922 0.7922 0.9418 0.9418 0.8694 0.0202 0.7014 0.7014 0.6694 0.6100 0.6100 0.5065 0.5065 0.4239 0.4239 0.4142 0.3886 0.3642 0.1636 0.1678 0.1869 0.1879 0.3380 0.2096 0.2125 0.3205 0.3080 0.3054 0.2385 0.2817 0.2702 0.2689 0.2490 0.2496 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.09095973 Ewald energy TEWEN = 354458.29341677 -Hartree energ DENC = -404336.58094621 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.69302660 PAW double counting = 61523.33784946 -59901.68713554 entropy T*S EENTRO = 0.00044038 eigenvalues EBANDS = -2571.46212586 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.36388136 eV energy without entropy = -417.36432174 energy(sigma->0) = -417.36402815 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3344 total energy-change (2. order) :-0.3949165E-04 (-0.4644320E-07) number of electron 674.0000010 magnetization -0.0003294 augmentation part 200.2201142 magnetization -0.0000711 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.007730 electrons x Angstroem Tr[quadrupol] -14315.636237 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction 0.203600 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19873E-03 rms(broyden)= 0.19653E-03 rms(prec ) = 0.27536E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1602 12.3011 4.7650 4.7650 4.0717 3.0134 2.0029 1.7176 1.7176 1.5013 0.8013 0.8013 0.9357 0.9357 0.8488 0.7488 0.7488 0.0133 0.7202 0.6135 0.5993 0.5993 0.4965 0.4965 0.3752 0.3752 0.3981 0.3889 0.3703 0.1635 0.1677 0.1867 0.1875 0.2037 0.2091 0.3334 0.3179 0.3054 0.2966 0.2816 0.2387 0.2695 0.2685 0.2490 0.2493 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.85593564 Ewald energy TEWEN = 354458.29341677 -Hartree energ DENC = -404336.58779115 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.69304112 PAW double counting = 61523.34805573 -59901.69742189 entropy T*S EENTRO = 0.00044217 eigenvalues EBANDS = -2571.22023255 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.36392085 eV energy without entropy = -417.36436302 energy(sigma->0) = -417.36406824 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2593 total energy-change (2. order) :-0.1513876E-04 (-0.1367688E-07) number of electron 674.0000010 magnetization 0.0001862 augmentation part 200.2201117 magnetization 0.0002943 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.007737 electrons x Angstroem Tr[quadrupol] -14315.629772 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction 0.088371 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10838E-03 rms(broyden)= 0.10431E-03 rms(prec ) = 0.14519E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1536 11.5123 5.8556 4.4030 3.2093 2.0515 1.8491 1.6586 1.2454 1.2454 0.9595 0.8356 0.8356 0.7510 0.7510 0.7614 0.7029 0.6761 0.0208 0.6057 0.4946 0.4166 0.4166 0.3917 0.3803 0.3803 0.1634 0.1676 0.1838 0.1934 0.2112 0.3271 0.3134 0.3038 0.3038 0.2872 0.2384 0.2725 0.2685 0.2478 0.2503 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.74070719 Ewald energy TEWEN = 354458.29341677 -Hartree energ DENC = -404336.58575329 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.69303735 PAW double counting = 61523.35510963 -59901.70448387 entropy T*S EENTRO = 0.00044104 eigenvalues EBANDS = -2571.10704412 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.36393599 eV energy without entropy = -417.36437703 energy(sigma->0) = -417.36408300 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2803 total energy-change (2. order) :-0.1338942E-04 (-0.1904622E-07) number of electron 674.0000010 magnetization -0.0000339 augmentation part 200.2200952 magnetization -0.0000522 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.007583 electrons x Angstroem Tr[quadrupol] -14315.628088 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction 0.063985 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17763E-03 rms(broyden)= 0.17517E-03 rms(prec ) = 0.26036E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1552 11.5928 6.0583 4.3533 3.2098 2.1328 1.9500 1.7429 1.2444 1.2444 1.0128 0.9140 0.9140 0.7782 0.7782 0.7742 0.0149 0.6781 0.6781 0.6273 0.5643 0.4409 0.4409 0.4360 0.3860 0.3765 0.1634 0.1676 0.1804 0.1926 0.2111 0.3308 0.3273 0.3026 0.3026 0.2392 0.2887 0.2787 0.2685 0.2685 0.2496 0.2479 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.71632127 Ewald energy TEWEN = 354458.29341677 -Hartree energ DENC = -404336.58066919 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.69303869 PAW double counting = 61523.36060062 -59901.70991404 entropy T*S EENTRO = 0.00043944 eigenvalues EBANDS = -2571.08781625 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.36394938 eV energy without entropy = -417.36438882 energy(sigma->0) = -417.36409586 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2183 total energy-change (2. order) :-0.4066584E-05 (-0.2782107E-08) number of electron 674.0000010 magnetization -0.0000339 augmentation part 200.2200952 magnetization -0.0000522 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 0.007543 electrons x Angstroem Tr[quadrupol] -14315.626875 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction 0.041144 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.69347982 Ewald energy TEWEN = 354458.29341677 -Hartree energ DENC = -404336.58313143 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.69304565 PAW double counting = 61523.35145031 -59901.70075508 entropy T*S EENTRO = 0.00044001 eigenvalues EBANDS = -2571.06253281 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.36395345 eV energy without entropy = -417.36439346 energy(sigma->0) = -417.36410012 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.2059 0.5201 0.7215 0.9698 (the norm of the test charge is 1.0000) 1 -73.9187 2 -73.9085 3 -73.9164 4 -73.9300 5 -73.9162 6 -73.9186 7 -73.9173 8 -73.9131 9 -73.9377 10 -73.9095 11 -73.9208 12 -73.9103 13 -73.9285 14 -73.9272 15 -73.9240 16 -73.9119 17 -74.4356 18 -74.4469 19 -74.4219 20 -74.4312 21 -74.4339 22 -74.4385 23 -74.4265 24 -74.4451 25 -74.4298 26 -74.4316 27 -74.4416 28 -74.4362 29 -74.4459 30 -74.4455 31 -74.4456 32 -74.4360 33 -74.4466 34 -74.4331 35 -74.4554 36 -74.4376 37 -74.4363 38 -74.4227 39 -74.4345 40 -74.4419 41 -74.4249 42 -74.4261 43 -74.4344 44 -74.4237 45 -74.4183 46 -74.4345 47 -74.4687 48 -74.4272 49 -73.9154 50 -73.9214 51 -73.9645 52 -73.9350 53 -74.0603 54 -73.8802 55 -73.9355 56 -73.9297 57 -73.9355 58 -73.9165 59 -73.9245 60 -73.9068 61 -73.9278 62 -73.9616 63 -73.8862 64 -73.9248 65 -39.9792 66 -39.5479 67 -39.7302 68 -40.2510 69 -76.4587 70 -76.6306 71 -76.6103 72 -75.8937 73 -94.9194 E-fermi : -0.2706 XC(G=0): -5.1247 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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) -37.73423 E6 (eV) : -19.9547 E8 (eV) : -17.7796 % E8 : 47.12 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 389903.86688389526.12387************ -259.58257 -221.58754 -0.52463 Hartree400177.36280399865.09367************ -190.35481 -184.05345 22.68080 E(xc) -2991.15309 -2991.21787 -3009.19572 -0.27326 -0.18517 -0.10669 Local ************************808529.80449 434.97197 407.71529 -25.01941 n-local 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-.178E+02 -.146E-04 -.364E-04 0.169E-02 ----------------------------------------------------------------------------------------------- -.402E+02 -.112E+02 0.139E+02 0.455E-12 0.568E-13 -.230E-10 0.402E+02 0.112E+02 -.136E+02 0.102E-03 -.259E-03 -.373E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 10.99632 6.36451 0.02518 0.004638 0.002044 -0.006833 9.61337 8.76626 0.01949 0.006442 -0.001453 0.006290 8.22807 6.36632 0.03132 0.002094 -0.003152 -0.009686 6.84048 8.76502 0.03784 0.001088 0.002463 -0.002683 12.38043 3.96364 0.02609 0.003649 -0.002676 -0.013993 10.99907 1.56086 0.03431 -0.002764 0.002574 -0.005320 9.61321 3.96461 0.03098 0.002367 -0.003044 -0.006434 2.68281 1.56197 0.01859 -0.002204 0.004258 -0.004382 15.15661 8.76555 0.04256 0.000556 0.000003 -0.005522 13.76755 6.36726 0.02369 0.003579 -0.000398 -0.006198 12.38212 8.76578 0.02727 0.001366 0.000943 0.001951 5.45608 6.36583 0.02955 -0.002557 0.000509 -0.016359 8.22667 1.56269 0.03105 0.001944 -0.001161 -0.002325 6.84363 3.96312 0.03175 -0.000524 0.001907 -0.017741 5.45509 1.56151 0.02673 0.006366 0.002658 -0.007665 4.06882 3.96312 0.02062 -0.000233 0.002814 -0.022603 12.38173 7.16033 2.32026 0.002933 -0.007153 0.003399 10.99453 4.75611 2.32704 0.010128 -0.009470 -0.008847 9.61240 7.16271 2.32172 -0.001814 -0.004940 -0.001540 13.76556 4.75849 2.30666 0.006911 -0.006716 -0.000809 10.99738 9.55897 2.32577 0.002330 -0.000075 0.005183 4.06740 2.35544 2.31248 -0.007858 0.001807 -0.011274 8.22928 9.55933 2.32122 -0.006785 0.007810 -0.004606 12.38102 2.35031 2.32075 0.003701 0.001784 0.005320 8.22709 4.75918 2.32696 -0.009669 -0.001121 -0.009150 6.83796 7.15724 2.33195 -0.004424 -0.001815 -0.003573 5.45395 4.75627 2.31408 -0.009455 -0.002989 0.000961 15.15675 7.15738 2.32892 0.001619 -0.010017 0.003416 9.61425 2.35240 2.32805 0.000832 -0.004367 0.003319 13.76794 9.55850 2.33099 0.001905 -0.006625 0.004687 6.84244 2.35580 2.32542 -0.009827 0.000230 -0.004513 16.54194 9.54671 2.34638 -0.002272 -0.007525 0.004434 5.45559 3.14168 4.56659 -0.000336 0.007564 0.005858 4.05999 5.54469 4.55554 0.012891 -0.001611 0.030761 2.66332 3.14273 4.55841 0.021385 0.004976 0.006567 12.37399 5.54626 4.57040 0.008250 -0.005867 -0.008308 6.84362 0.75303 4.58864 -0.000097 -0.008129 -0.002245 10.99623 7.95176 4.58409 -0.005613 -0.008907 -0.000357 4.06554 0.75276 4.58198 -0.007042 -0.008706 -0.011748 13.76767 7.95905 4.58216 -0.002646 -0.016319 0.002827 9.61323 5.54682 4.58248 -0.016018 -0.006716 -0.009285 8.23915 3.14601 4.58454 -0.023275 0.006153 -0.009913 6.83550 5.54467 4.57422 -0.010631 0.005320 0.033731 10.99111 3.14293 4.59212 -0.005659 0.000828 -0.002315 8.22503 7.96044 4.57846 -0.003784 -0.022265 0.008029 1.28967 0.74409 4.58999 -0.007782 -0.003908 -0.004912 5.45329 7.93339 4.62032 -0.000474 -0.028663 0.019749 9.61393 0.74552 4.59704 -0.006468 -0.013046 0.000742 6.84782 3.91541 6.85893 0.002045 0.013101 0.045074 5.44940 1.53197 6.88515 0.005340 0.009256 -0.031089 4.03660 3.90745 6.81054 0.026510 -0.002683 0.032090 8.22627 1.53737 6.90056 -0.017442 -0.002964 -0.012376 5.44682 6.31810 6.88538 -0.019823 -0.014364 0.065142 15.14393 8.74571 6.90207 -0.000105 -0.011525 -0.019119 13.74035 6.34742 6.83702 0.010157 -0.020910 0.021380 12.37573 8.74776 6.88894 0.000516 -0.010001 -0.014458 2.66832 1.53126 6.88202 0.005250 0.004800 -0.018778 12.36594 3.94028 6.88131 -0.000032 -0.008491 -0.029239 10.99041 1.54075 6.89925 -0.011021 -0.006174 -0.014349 9.60933 3.93961 6.91422 -0.021568 -0.004152 -0.012235 9.60906 8.74510 6.88650 -0.020626 -0.021034 -0.026664 8.23399 6.35075 6.84716 -0.035857 -0.071038 0.107208 6.83964 8.74794 6.90028 0.001720 -0.028860 -0.033346 10.98947 6.34532 6.88803 0.000719 -0.013000 -0.041366 8.43188 3.37127 9.50634 0.279824 -0.562615 0.822770 8.11326 5.33563 8.89356 -0.162815 -0.060717 0.983032 5.47490 4.88385 9.62961 0.389351 -0.266500 0.435397 4.81074 6.28734 9.63967 -0.055647 -0.160160 -0.019323 8.02309 5.63411 9.88576 0.237316 0.312070 0.018143 4.87372 5.46282 9.11461 -0.409287 0.831214 -0.185228 8.56235 3.29043 10.51070 -0.510049 0.509242 -0.803777 6.31643 4.34079 11.11244 -0.530109 -0.336392 0.049575 7.75074 4.60084 11.13504 0.878872 0.064084 -1.244550 ----------------------------------------------------------------------------------- total drift: -0.000440 -0.000232 -0.005126 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.0981861304 eV energy without entropy= -455.0986261423 energy(sigma->0) = -455.09833280 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.375 0.214 7.202 7.791 2 0.375 0.213 7.203 7.791 3 0.375 0.214 7.202 7.791 4 0.375 0.215 7.201 7.791 5 0.375 0.214 7.203 7.792 6 0.376 0.214 7.203 7.792 7 0.375 0.214 7.203 7.792 8 0.374 0.213 7.203 7.791 9 0.376 0.215 7.201 7.792 10 0.374 0.213 7.203 7.791 11 0.375 0.214 7.202 7.791 12 0.375 0.213 7.203 7.791 13 0.376 0.214 7.202 7.791 14 0.375 0.214 7.202 7.791 15 0.375 0.214 7.202 7.791 16 0.375 0.213 7.203 7.791 17 0.365 0.273 7.197 7.835 18 0.366 0.273 7.196 7.835 19 0.365 0.272 7.198 7.836 20 0.365 0.274 7.198 7.837 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 7.837 24 0.366 0.273 7.196 7.835 25 0.365 0.273 7.198 7.837 26 0.365 0.273 7.198 7.836 27 0.366 0.274 7.197 7.837 28 0.365 0.273 7.198 7.836 29 0.365 0.273 7.196 7.834 30 0.366 0.273 7.196 7.836 31 0.366 0.273 7.197 7.836 32 0.365 0.273 7.197 7.835 33 0.366 0.274 7.197 7.838 34 0.366 0.274 7.199 7.840 35 0.367 0.275 7.196 7.838 36 0.366 0.274 7.198 7.837 37 0.365 0.272 7.197 7.835 38 0.364 0.271 7.198 7.834 39 0.365 0.272 7.198 7.834 40 0.366 0.273 7.197 7.836 41 0.365 0.272 7.199 7.837 42 0.366 0.272 7.199 7.837 43 0.366 0.274 7.197 7.837 44 0.365 0.273 7.199 7.837 45 0.365 0.272 7.201 7.838 46 0.365 0.273 7.197 7.836 47 0.365 0.274 7.189 7.829 48 0.365 0.273 7.198 7.836 49 0.376 0.217 7.216 7.809 50 0.375 0.214 7.203 7.793 51 0.372 0.214 7.212 7.799 52 0.376 0.216 7.201 7.794 53 0.355 0.220 7.193 7.768 54 0.374 0.211 7.208 7.793 55 0.376 0.214 7.209 7.799 56 0.376 0.215 7.201 7.792 57 0.376 0.215 7.201 7.792 58 0.375 0.214 7.204 7.793 59 0.375 0.215 7.201 7.791 60 0.375 0.216 7.207 7.799 61 0.376 0.215 7.202 7.792 62 0.380 0.223 7.212 7.815 63 0.373 0.211 7.207 7.791 64 0.375 0.214 7.202 7.792 65 1.118 0.588 0.322 2.028 66 1.080 0.604 0.297 1.981 67 1.156 0.690 0.354 2.200 68 1.169 0.615 0.348 2.132 69 0.150 0.633 0.000 0.783 70 0.147 0.641 0.000 0.788 71 0.151 0.628 0.000 0.779 72 0.153 0.630 0.000 0.783 73 0.522 0.669 0.099 1.289 -------------------------------------------------- tot 29.33 21.30 462.25 512.89 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 -0.00 -0.00 total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 6154.581 User time (sec): 4961.411 System time (sec): 1193.170 Elapsed time (sec): 6166.072 Maximum memory used (kb): 214856. Average memory used (kb): N/A Minor page faults: 142204 Major page faults: 7 Voluntary context switches: 3680