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 2024.09.23 19:33:48 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.660 0.663 0.001- 3 2.77 7 2.77 2 2.77 10 2.77 5 2.77 11 2.77 17 2.80 19 2.80 18 2.81 2 0.411 0.913 0.001- 11 2.77 15 2.77 8 2.77 1 2.77 3 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 8 2.77 12 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 16 2.78 10 2.78 20 2.78 18 2.80 24 2.81 6 0.911 0.163 0.001- 9 2.77 4 2.77 8 2.77 13 2.77 5 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- 4 2.77 2 2.77 6 2.77 16 2.77 15 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 12 2.77 10 2.77 4 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 12 2.77 5 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 10 2.77 14 2.78 27 2.80 26 2.80 28 2.80 13 0.661 0.163 0.001- 9 2.77 14 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 16 2.78 12 2.78 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 2.81 16 0.161 0.413 0.001- 8 2.77 15 2.77 12 2.77 14 2.78 5 2.78 10 2.78 20 2.79 27 2.79 22 2.80 17 0.744 0.746 0.080- 19 2.77 36 2.77 30 2.77 21 2.77 40 2.77 38 2.77 20 2.77 28 2.77 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 20 2.77 25 2.77 29 2.77 24 2.77 17 2.78 19 2.78 44 2.78 7 2.79 5 2.80 1 2.81 19 0.494 0.746 0.080- 45 2.77 21 2.77 38 2.77 17 2.77 23 2.77 25 2.77 26 2.78 18 2.78 41 2.78 3 2.79 1 2.80 2 2.81 20 0.994 0.495 0.079- 34 2.76 18 2.77 17 2.77 36 2.77 35 2.77 28 2.77 22 2.77 27 2.77 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 31 2.77 17 2.77 30 2.77 22 2.77 37 2.77 38 2.77 11 2.80 2 2.80 15 2.81 22 0.244 0.245 0.079- 33 2.76 35 2.76 23 2.77 21 2.77 27 2.77 24 2.77 20 2.77 31 2.78 39 2.78 15 2.79 8 2.79 16 2.80 23 0.244 0.996 0.080- 39 2.77 22 2.77 24 2.77 45 2.77 21 2.77 19 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 23 2.77 29 2.77 22 2.77 18 2.77 32 2.77 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 31 2.77 27 2.77 19 2.77 42 2.78 29 2.78 14 2.80 7 2.80 3 2.80 26 0.244 0.745 0.080- 32 2.76 45 2.76 43 2.76 28 2.77 25 2.77 27 2.77 19 2.78 23 2.78 47 2.79 12 2.80 4 2.80 3 2.80 27 0.244 0.495 0.079- 34 2.76 43 2.77 22 2.77 28 2.77 31 2.77 26 2.77 33 2.77 20 2.77 25 2.77 14 2.79 16 2.79 12 2.80 28 0.994 0.745 0.080- 34 2.75 32 2.76 40 2.77 26 2.77 27 2.77 30 2.77 20 2.77 17 2.77 47 2.79 9 2.80 12 2.80 10 2.81 29 0.745 0.245 0.080- 42 2.76 44 2.76 24 2.77 30 2.77 18 2.77 31 2.77 32 2.78 25 2.78 48 2.78 6 2.79 13 2.80 7 2.81 30 0.744 0.995 0.080- 40 2.76 37 2.76 29 2.77 31 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 0.495 0.245 0.080- 33 2.75 30 2.77 42 2.77 21 2.77 27 2.77 29 2.77 25 2.77 22 2.78 37 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 23 2.77 24 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 39 2.76 37 2.76 51 2.76 43 2.77 27 2.77 34 2.78 42 2.78 35 2.79 49 2.79 50 2.82 34 0.078 0.577 0.157- 28 2.75 20 2.76 27 2.76 47 2.76 36 2.77 43 2.77 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 2.77 36 2.77 39 2.77 20 2.77 34 2.78 33 2.79 58 2.82 57 2.82 36 0.828 0.578 0.157- 18 2.75 41 2.76 55 2.77 35 2.77 17 2.77 34 2.77 20 2.77 38 2.77 44 2.77 40 2.78 58 2.81 64 2.81 37 0.578 0.078 0.158- 33 2.76 30 2.76 40 2.77 42 2.77 48 2.77 21 2.77 38 2.78 31 2.78 39 2.78 50 2.79 52 2.80 56 2.80 38 0.578 0.828 0.158- 19 2.77 45 2.77 17 2.77 40 2.77 36 2.77 21 2.77 41 2.77 39 2.77 37 2.78 56 2.80 61 2.80 64 2.80 39 0.328 0.078 0.158- 33 2.76 45 2.76 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 0.828 0.829 0.158- 30 2.76 48 2.76 37 2.77 28 2.77 17 2.77 55 2.77 38 2.77 47 2.77 34 2.78 36 2.78 56 2.81 54 2.81 41 0.578 0.578 0.158- 18 2.76 25 2.76 36 2.76 42 2.77 62 2.77 44 2.77 38 2.77 19 2.78 43 2.78 45 2.78 64 2.80 60 2.83 42 0.579 0.328 0.158- 44 2.76 29 2.76 41 2.77 48 2.77 31 2.77 37 2.77 49 2.77 25 2.78 43 2.78 33 2.78 60 2.81 52 2.82 43 0.328 0.578 0.157- 47 2.76 25 2.76 26 2.76 27 2.77 33 2.77 34 2.77 41 2.78 42 2.78 62 2.79 45 2.79 49 2.80 53 2.81 44 0.828 0.327 0.158- 42 2.76 35 2.76 29 2.76 48 2.77 46 2.77 41 2.77 36 2.77 24 2.78 18 2.78 58 2.78 59 2.81 60 2.81 45 0.327 0.829 0.158- 26 2.76 46 2.76 39 2.76 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 2.81 46 0.078 0.078 0.158- 32 2.75 45 2.76 48 2.76 35 2.77 44 2.77 39 2.78 23 2.78 47 2.78 24 2.78 57 2.79 63 2.81 59 2.81 47 0.079 0.826 0.159- 43 2.76 34 2.76 45 2.77 40 2.77 46 2.78 48 2.78 53 2.79 63 2.79 26 2.79 28 2.79 32 2.79 54 2.79 48 0.828 0.077 0.158- 32 2.76 46 2.76 40 2.76 44 2.77 42 2.77 37 2.77 30 2.77 47 2.78 29 2.78 59 2.80 52 2.80 54 2.80 49 0.414 0.408 0.236- 52 2.75 60 2.76 50 2.76 66 2.77 42 2.77 53 2.78 33 2.79 62 2.80 43 2.80 51 2.81 50 0.412 0.160 0.237- 56 2.76 61 2.76 51 2.76 49 2.76 52 2.78 57 2.78 37 2.79 39 2.80 33 2.82 51 0.161 0.407 0.234- 57 2.74 35 2.75 58 2.76 50 2.76 33 2.76 34 2.79 53 2.79 55 2.80 49 2.81 52 0.662 0.160 0.237- 49 2.75 54 2.76 59 2.77 56 2.77 60 2.77 50 2.78 48 2.80 37 2.80 42 2.82 53 0.162 0.658 0.237- 49 2.78 47 2.79 62 2.79 51 2.79 55 2.79 54 2.79 63 2.80 43 2.81 34 2.82 54 0.911 0.911 0.238- 52 2.76 56 2.77 59 2.77 55 2.78 63 2.78 53 2.79 47 2.79 48 2.80 40 2.81 55 0.909 0.661 0.235- 64 2.75 56 2.76 36 2.77 58 2.77 40 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 52 2.77 54 2.77 61 2.77 64 2.77 38 2.80 37 2.80 40 2.81 57 0.161 0.160 0.237- 51 2.74 63 2.76 59 2.77 61 2.77 58 2.78 50 2.78 46 2.79 39 2.80 35 2.82 58 0.910 0.410 0.237- 60 2.76 51 2.76 59 2.77 55 2.77 64 2.77 57 2.78 44 2.78 36 2.81 35 2.82 59 0.911 0.160 0.237- 52 2.77 57 2.77 58 2.77 60 2.77 54 2.77 63 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 62 2.77 64 2.77 44 2.81 42 2.81 41 2.83 61 0.411 0.911 0.237- 50 2.76 62 2.76 57 2.77 63 2.77 56 2.77 64 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 63 2.77 41 2.77 60 2.77 45 2.78 43 2.79 53 2.79 49 2.80 63 0.162 0.911 0.237- 57 2.76 61 2.77 59 2.77 62 2.77 54 2.78 47 2.79 53 2.80 46 2.81 45 2.81 64 0.661 0.661 0.237- 55 2.75 62 2.76 61 2.77 58 2.77 56 2.77 60 2.77 41 2.80 38 2.80 36 2.81 65 0.583 0.352 0.327- 71 1.01 66 2.05 66 0.455 0.553 0.306- 69 1.05 65 2.05 62 2.29 49 2.77 67 0.239 0.510 0.333- 70 0.99 68 1.55 68 0.103 0.654 0.333- 70 0.97 67 1.55 69 0.431 0.586 0.340- 66 1.05 70 0.153 0.570 0.314- 68 0.97 67 0.99 71 0.597 0.345 0.362- 65 1.01 72 0.345 0.450 0.384- 73 0.460 0.480 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) 0.660496730 0.662969090 0.000777920 0.410748480 0.913056000 0.000629320 0.410726550 0.663119230 0.000982520 0.160645200 0.912971550 0.001264570 0.910345310 0.412884980 0.000781590 0.910828610 0.162635430 0.001147090 0.660748300 0.412943470 0.001009590 0.160730990 0.162754760 0.000589070 0.910665440 0.913009270 0.001415870 0.910295990 0.663247470 0.000707240 0.660425190 0.913037470 0.000881720 0.160654360 0.663116570 0.000882730 0.660766320 0.162795320 0.001030540 0.410989910 0.412828600 0.000946220 0.410860300 0.162709670 0.000826510 0.160667420 0.412867780 0.000518460 0.744072770 0.745714310 0.079822290 0.744358070 0.495211420 0.080005500 0.494186980 0.745967580 0.079834810 0.993957400 0.495493980 0.079279650 0.494284820 0.995619160 0.080030380 0.244218610 0.245362370 0.079475300 0.244453510 0.995777880 0.079826140 0.994470480 0.244799710 0.079857980 0.494313800 0.495610340 0.079958500 0.244103970 0.745438440 0.080143020 0.244272060 0.495257790 0.079487180 0.994463960 0.745388240 0.080091400 0.744846590 0.244899990 0.080132070 0.744222740 0.995437680 0.080237520 0.494530740 0.245333510 0.079968370 0.994955350 0.994275020 0.080759990 0.328450850 0.327125340 0.157099780 0.077648760 0.577461950 0.156808800 0.076791450 0.327349810 0.156889170 0.827530880 0.577590090 0.157268500 0.578183540 0.078307200 0.157962570 0.577809680 0.828119340 0.157801320 0.327567170 0.078384470 0.157682780 0.827504650 0.828767360 0.157733800 0.578312010 0.577676150 0.157587010 0.579264780 0.327610140 0.157693520 0.327677690 0.577623970 0.157395270 0.828016530 0.327129640 0.158034760 0.327394580 0.829100240 0.157536110 0.077576700 0.077527050 0.158019520 0.078931550 0.826052090 0.159043030 0.828496710 0.077410390 0.158299050 0.413542980 0.408088420 0.235921710 0.411711950 0.159711470 0.236854140 0.160851740 0.407243100 0.234461080 0.661883930 0.160037000 0.237400630 0.162103620 0.658018460 0.237183310 0.910782340 0.910587540 0.237512080 0.909209840 0.660828030 0.235326740 0.660933080 0.910916810 0.237084220 0.160944540 0.159702710 0.236796500 0.910381220 0.410315000 0.236690320 0.911119890 0.160376810 0.237480290 0.661527710 0.410363490 0.237671360 0.411242560 0.910804720 0.236941150 0.411983880 0.661153930 0.235615610 0.161520750 0.910795720 0.237412580 0.660984800 0.660856540 0.236928960 0.583176680 0.351956050 0.327476500 0.455435810 0.553164460 0.305854510 0.239106860 0.510012940 0.332525060 0.103497570 0.654280550 0.332795850 0.431212870 0.585859800 0.340069260 0.153366530 0.570044680 0.314443250 0.597183320 0.345000860 0.362051410 0.345352100 0.450084310 0.383872020 0.459643120 0.480346760 0.383256820 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) 0.66049673 0.66296909 0.00077792 0.41074848 0.91305600 0.00062932 0.41072655 0.66311923 0.00098252 0.16064520 0.91297155 0.00126457 0.91034531 0.41288498 0.00078159 0.91082861 0.16263543 0.00114709 0.66074830 0.41294347 0.00100959 0.16073099 0.16275476 0.00058907 0.91066544 0.91300927 0.00141587 0.91029599 0.66324747 0.00070724 0.66042519 0.91303747 0.00088172 0.16065436 0.66311657 0.00088273 0.66076632 0.16279532 0.00103054 0.41098991 0.41282860 0.00094622 0.41086030 0.16270967 0.00082651 0.16066742 0.41286778 0.00051846 0.74407277 0.74571431 0.07982229 0.74435807 0.49521142 0.08000550 0.49418698 0.74596758 0.07983481 0.99395740 0.49549398 0.07927965 0.49428482 0.99561916 0.08003038 0.24421861 0.24536237 0.07947530 0.24445351 0.99577788 0.07982614 0.99447048 0.24479971 0.07985798 0.49431380 0.49561034 0.07995850 0.24410397 0.74543844 0.08014302 0.24427206 0.49525779 0.07948718 0.99446396 0.74538824 0.08009140 0.74484659 0.24489999 0.08013207 0.74422274 0.99543768 0.08023752 0.49453074 0.24533351 0.07996837 0.99495535 0.99427502 0.08075999 0.32845085 0.32712534 0.15709978 0.07764876 0.57746195 0.15680880 0.07679145 0.32734981 0.15688917 0.82753088 0.57759009 0.15726850 0.57818354 0.07830720 0.15796257 0.57780968 0.82811934 0.15780132 0.32756717 0.07838447 0.15768278 0.82750465 0.82876736 0.15773380 0.57831201 0.57767615 0.15758701 0.57926478 0.32761014 0.15769352 0.32767769 0.57762397 0.15739527 0.82801653 0.32712964 0.15803476 0.32739458 0.82910024 0.15753611 0.07757670 0.07752705 0.15801952 0.07893155 0.82605209 0.15904303 0.82849671 0.07741039 0.15829905 0.41354298 0.40808842 0.23592171 0.41171195 0.15971147 0.23685414 0.16085174 0.40724310 0.23446108 0.66188393 0.16003700 0.23740063 0.16210362 0.65801846 0.23718331 0.91078234 0.91058754 0.23751208 0.90920984 0.66082803 0.23532674 0.66093308 0.91091681 0.23708422 0.16094454 0.15970271 0.23679650 0.91038122 0.41031500 0.23669032 0.91111989 0.16037681 0.23748029 0.66152771 0.41036349 0.23767136 0.41124256 0.91080472 0.23694115 0.41198388 0.66115393 0.23561561 0.16152075 0.91079572 0.23741258 0.66098480 0.66085654 0.23692896 0.58317668 0.35195605 0.32747650 0.45543581 0.55316446 0.30585451 0.23910686 0.51001294 0.33252506 0.10349757 0.65428055 0.33279585 0.43121287 0.58585980 0.34006926 0.15336653 0.57004468 0.31444325 0.59718332 0.34500086 0.36205141 0.34535210 0.45008431 0.38387202 0.45964312 0.48034676 0.38325682 position of ions in cartesian coordinates (Angst): 10.99799566 6.36552171 0.02260045 9.61540612 8.76674023 0.01828326 8.22965126 6.36696329 0.02854458 6.84206823 8.76592938 0.03673881 12.38171307 3.96433008 0.02270708 10.99982576 1.56154997 0.03332573 9.61478053 3.96489167 0.02933103 2.68423091 1.56269572 0.01711390 15.15767578 8.76629155 0.04113444 13.76903794 6.36819459 0.02054703 12.38344380 8.76656231 0.02561609 5.45711147 6.36693775 0.02564544 8.22829682 1.56308516 0.02993967 6.84509778 3.96378874 0.02748997 5.45713929 1.56226278 0.02401211 4.07001487 3.96416493 0.01506251 12.38328865 7.16000293 2.31903010 10.99780176 4.75479037 2.32435279 9.61423419 7.16243472 2.31939384 13.76665061 4.75750338 2.30326510 10.99924972 9.55947340 2.32507562 4.06778077 2.35585568 2.30894920 8.23027514 9.56099735 2.31914195 12.38262819 2.35045327 2.32006698 8.22779766 4.75862062 2.32298733 6.83865593 7.15735416 2.32834808 5.45365586 4.75523559 2.30929435 15.15754286 7.15687216 2.32684839 9.61562930 2.35141612 2.32802996 13.76928010 9.55773091 2.33109353 6.84280602 2.35557857 2.32327408 16.54268201 9.54656759 2.34627255 5.45490393 3.14090579 4.56412762 4.06201477 5.54452181 4.55567395 2.66602599 3.14306105 4.55800889 12.37659223 5.54575215 4.56902934 6.84435432 0.75186941 4.58919375 10.99675468 7.95121781 4.58450905 4.06622435 0.75261133 4.58106518 13.76868980 7.95743980 4.58254743 9.61400493 5.54657846 4.57828283 8.23834004 3.14556062 4.58137720 6.83495835 5.54607745 4.57271232 10.99356187 3.14094708 4.59129104 8.22586540 7.96063596 4.57680406 1.28985226 0.74437878 4.59084829 5.45428368 7.93136904 4.62058372 9.61457967 0.74325866 4.59896931 6.84712646 3.91827573 6.85409485 5.44996107 1.53347546 6.88118419 4.04087828 3.91015936 6.81166002 8.22539704 1.53660105 6.89706104 5.44491815 6.31798806 6.89074737 15.14554710 8.74303922 6.90029893 13.74358386 6.34496425 6.83680953 12.37731895 8.74620072 6.88786857 2.66967963 1.53339135 6.87950961 12.36786464 3.93965432 6.87642482 10.99053461 1.53986375 6.89937536 9.60911978 3.94011990 6.90492640 9.60840408 8.74512448 6.88371204 8.23269661 6.34809339 6.84520190 6.83971377 8.74503807 6.89740822 10.99169603 6.34523799 6.88335789 8.41667119 3.37931875 9.51398238 8.11580964 5.31122858 8.88581140 5.47818423 4.89690770 9.66065523 4.77443790 6.28209838 9.66852233 8.02849731 5.62515407 9.87983244 4.86037276 5.47330462 9.13533502 8.53340564 3.31253824 10.51846693 6.32390315 4.32150079 11.15240829 7.75879446 4.61206680 11.13453525 -------------------------------------------------------------------------------------------------------- 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 4605 (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) : 0.4225266E+04 (-0.2539061E+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 236, dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem Tr[quadrupol] -14320.290146 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.007298 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65963542 Ewald energy TEWEN = 354301.33310479 -Hartree energ DENC = -404790.13963716 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.96193156 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00406304 eigenvalues EBANDS = 2472.64385425 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4225.26550893 eV energy without entropy = 4225.26144589 energy(sigma->0) = 4225.26415458 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11032 total energy-change (2. order) :-0.4330801E+04 (-0.3927232E+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 236, dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem Tr[quadrupol] -14320.290146 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.007298 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65963542 Ewald energy TEWEN = 354301.33310479 -Hartree energ DENC = -404790.13963716 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.96193156 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00122314 eigenvalues EBANDS = -1858.15198623 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -105.53561773 eV energy without entropy = -105.53439459 energy(sigma->0) = -105.53521001 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10248 total energy-change (2. order) :-0.3212176E+03 (-0.3007507E+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 236, dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem Tr[quadrupol] -14320.290146 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.007298 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65963542 Ewald energy TEWEN = 354301.33310479 -Hartree energ DENC = -404790.13963716 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.96193156 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00517456 eigenvalues EBANDS = -2179.37601135 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.75324515 eV energy without entropy = -426.75841972 energy(sigma->0) = -426.75497001 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10960 total energy-change (2. order) :-0.8452655E+01 (-0.8354007E+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 236, dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem Tr[quadrupol] -14320.290146 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.007298 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65963542 Ewald energy TEWEN = 354301.33310479 -Hartree energ DENC = -404790.13963716 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.96193156 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00906423 eigenvalues EBANDS = -2187.83255631 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.20590044 eV energy without entropy = -435.21496467 energy(sigma->0) = -435.20892185 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11264 total energy-change (2. order) :-0.2826127E+00 (-0.2816272E+00) number of electron 674.0000010 magnetization 69.7818967 augmentation part 188.6920998 magnetization 54.6585189 DIPCOR: dipole corrections for dipol direction 3 min pos 236, dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem Tr[quadrupol] -14320.290146 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.007298 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99418E+01 rms(broyden)= 0.99414E+01 rms(prec ) = 0.10009E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65963542 Ewald energy TEWEN = 354301.33310479 -Hartree energ DENC = -404790.13963716 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.96193156 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00913807 eigenvalues EBANDS = -2188.11524285 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.48851314 eV energy without entropy = -435.49765121 energy(sigma->0) = -435.49155916 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9706 total energy-change (2. order) : 0.5774687E+02 (-0.1146395E+02) number of electron 674.0000011 magnetization 66.4878645 augmentation part 198.5360619 magnetization 47.9948310 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 0.144040 electrons x Angstroem Tr[quadrupol] -14310.948369 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000607 eV added-field ion interaction 0.792253 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67760E+01 rms(broyden)= 0.67759E+01 rms(prec ) = 0.69815E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0624 1.0624 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.44398390 Ewald energy TEWEN = 354301.33310479 -Hartree energ DENC = -404056.19491543 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 378.54446425 PAW double counting = 52072.06330316 -50363.20672232 entropy T*S EENTRO = 0.00076692 eigenvalues EBANDS = -2783.67626273 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.74164417 eV energy without entropy = -377.74241108 energy(sigma->0) = -377.74189980 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10051 total energy-change (2. order) :-0.1399625E+03 (-0.1780736E+02) number of electron 674.0000010 magnetization 63.5974065 augmentation part 194.0259173 magnetization 52.3934780 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -1.928564 electrons x Angstroem Tr[quadrupol] -14332.137016 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.108812 eV added-field ion interaction -39.378196 eV (added to PSCEN) Broyden mixing: rms(total) = 0.93452E+01 rms(broyden)= 0.93450E+01 rms(prec ) = 0.10711E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8587 1.3808 0.3366 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1314.16532921 Ewald energy TEWEN = 354301.33310479 -Hartree energ DENC = -404846.43827358 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.44782991 PAW double counting = 57182.39967166 -55519.27351357 entropy T*S EENTRO = 0.01062902 eigenvalues EBANDS = -2033.29955944 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -517.70414867 eV energy without entropy = -517.71477770 energy(sigma->0) = -517.70769168 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10095 total energy-change (2. order) : 0.8371097E+02 (-0.7465993E+01) number of electron 674.0000011 magnetization 62.1393429 augmentation part 199.7033797 magnetization 49.3518159 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 1.760315 electrons x Angstroem Tr[quadrupol] -14323.577449 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.090654 eV added-field ion interaction 14.934251 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60300E+01 rms(broyden)= 0.60298E+01 rms(prec ) = 0.75895E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8195 1.6811 0.5120 0.2653 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.49593417 Ewald energy TEWEN = 354301.33310479 -Hartree energ DENC = -404335.73041753 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.43097682 PAW double counting = 60207.85274765 -58577.95034269 entropy T*S EENTRO = 0.00746817 eigenvalues EBANDS = -2485.38328487 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.99318015 eV energy without entropy = -434.00064833 energy(sigma->0) = -433.99566954 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10197 total energy-change (2. order) :-0.2907854E+02 (-0.4446880E+01) number of electron 674.0000010 magnetization 59.8502702 augmentation part 199.5607290 magnetization 47.1788036 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -2.287789 electrons x Angstroem Tr[quadrupol] -14315.243822 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.153123 eV added-field ion interaction -19.409264 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73506E+01 rms(broyden)= 0.73503E+01 rms(prec ) = 0.10246E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8223 2.1336 0.7257 0.3048 0.1252 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.08995114 Ewald energy TEWEN = 354301.33310479 -Hartree energ DENC = -404117.42698604 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.25330659 PAW double counting = 61081.09102446 -59459.39850107 entropy T*S EENTRO = 0.00601652 eigenvalues EBANDS = -2689.97027450 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -463.07172479 eV energy without entropy = -463.07774131 energy(sigma->0) = -463.07373029 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10513 total energy-change (2. order) : 0.6410962E+02 (-0.4669222E+01) number of electron 674.0000011 magnetization 57.9325942 augmentation part 201.4994886 magnetization 39.3048275 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 1.316723 electrons x Angstroem Tr[quadrupol] -14323.562421 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.050722 eV added-field ion interaction 22.956749 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46244E+01 rms(broyden)= 0.46241E+01 rms(prec ) = 0.54289E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7501 2.3035 0.7512 0.3178 0.2723 0.1056 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1376.55836505 Ewald energy TEWEN = 354301.33310479 -Hartree energ DENC = -404287.77696437 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.79012666 PAW double counting = 62133.76219946 -60521.38444567 entropy T*S EENTRO = 0.00538542 eigenvalues EBANDS = -2491.20050764 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.96210298 eV energy without entropy = -398.96748840 energy(sigma->0) = -398.96389812 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9616 total energy-change (2. order) : 0.2272697E+02 (-0.8213430E+00) number of electron 674.0000011 magnetization 57.0156469 augmentation part 201.4386683 magnetization 41.3951223 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.320746 electrons x Angstroem Tr[quadrupol] -14323.683856 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003010 eV added-field ion interaction 3.678148 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24609E+01 rms(broyden)= 0.24608E+01 rms(prec ) = 0.26890E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7088 1.9990 0.7797 0.7797 0.2933 0.2933 0.1075 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.32747564 Ewald energy TEWEN = 354301.33310479 -Hartree energ DENC = -404338.23790387 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.63599902 PAW double counting = 62715.12528070 -61106.51819348 entropy T*S EENTRO = 0.01181037 eigenvalues EBANDS = -2394.86334034 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.23513385 eV energy without entropy = -376.24694423 energy(sigma->0) = -376.23907065 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10197 total energy-change (2. order) : 0.5441818E+00 (-0.6789541E+00) number of electron 674.0000011 magnetization 56.0069310 augmentation part 201.1931853 magnetization 40.2513902 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.227333 electrons x Angstroem Tr[quadrupol] -14321.834139 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001512 eV added-field ion interaction 2.606941 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19237E+01 rms(broyden)= 0.19236E+01 rms(prec ) = 0.22250E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6753 1.9488 0.8105 0.8105 0.5022 0.2740 0.2740 0.1072 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.25776717 Ewald energy TEWEN = 354301.33310479 -Hartree energ DENC = -404308.11803520 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.88563753 PAW double counting = 61936.37006190 -60317.28185956 entropy T*S EENTRO = -0.00548499 eigenvalues EBANDS = -2434.08277701 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.69095206 eV energy without entropy = -375.68546707 energy(sigma->0) = -375.68912373 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10068 total energy-change (2. order) :-0.9527564E+00 (-0.2301222E+00) number of electron 674.0000011 magnetization 54.4354318 augmentation part 200.9570976 magnetization 38.5593138 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.076658 electrons x Angstroem Tr[quadrupol] -14322.146366 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000172 eV added-field ion interaction 0.879078 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13193E+01 rms(broyden)= 0.13193E+01 rms(prec ) = 0.14018E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6716 2.0010 0.8826 0.8826 0.7112 0.2868 0.2868 0.1072 0.2149 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.53124340 Ewald energy TEWEN = 354301.33310479 -Hartree energ DENC = -404325.51261101 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.61118637 PAW double counting = 61922.10679927 -60302.01869254 entropy T*S EENTRO = -0.00519398 eigenvalues EBANDS = -2414.64017809 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.64370847 eV energy without entropy = -376.63851449 energy(sigma->0) = -376.64197714 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10190 total energy-change (2. order) :-0.3144839E+01 (-0.1108296E+00) number of electron 674.0000011 magnetization 52.1936707 augmentation part 200.8096582 magnetization 35.7531161 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.108782 electrons x Angstroem Tr[quadrupol] -14322.925531 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000346 eV added-field ion interaction -1.247453 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11516E+01 rms(broyden)= 0.11515E+01 rms(prec ) = 0.12815E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6595 2.0127 1.0084 1.0084 0.6632 0.1072 0.3381 0.2830 0.2830 0.2315 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.40453859 Ewald energy TEWEN = 354301.33310479 -Hartree energ DENC = -404361.79940700 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.94035217 PAW double counting = 62070.62383041 -60451.39160248 entropy T*S EENTRO = -0.00578324 eigenvalues EBANDS = -2375.84421453 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.78854797 eV energy without entropy = -379.78276472 energy(sigma->0) = -379.78662022 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10812 total energy-change (2. order) :-0.5731304E+01 (-0.1553111E+00) number of electron 674.0000011 magnetization 49.7678334 augmentation part 200.5911481 magnetization 33.5055174 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.174282 electrons x Angstroem Tr[quadrupol] -14323.814410 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000889 eV added-field ion interaction -3.038568 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12258E+01 rms(broyden)= 0.12258E+01 rms(prec ) = 0.14868E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6931 1.9662 1.1877 1.1877 0.6383 0.5356 0.5356 0.2816 0.2816 0.1072 0.2098 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.61288113 Ewald energy TEWEN = 354301.33310479 -Hartree energ DENC = -404404.63945324 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.19022591 PAW double counting = 62054.04190100 -60433.50103279 entropy T*S EENTRO = 0.00317689 eigenvalues EBANDS = -2335.51128927 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.51985227 eV energy without entropy = -385.52302916 energy(sigma->0) = -385.52091123 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11329 total energy-change (2. order) :-0.4492418E+01 (-0.2119535E+00) number of electron 674.0000011 magnetization 46.8479780 augmentation part 200.2489613 magnetization 31.6335271 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.093624 electrons x Angstroem Tr[quadrupol] -14324.650273 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000256 eV added-field ion interaction -1.352978 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90229E+00 rms(broyden)= 0.90226E+00 rms(prec ) = 0.10147E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7274 1.7898 1.4671 1.4671 0.9831 0.5823 0.5823 0.1072 0.2833 0.2833 0.2506 0.2058 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.29910355 Ewald energy TEWEN = 354301.33310479 -Hartree energ DENC = -404437.47830239 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 360.55409848 PAW double counting = 61913.28868798 -60290.26064106 entropy T*S EENTRO = 0.00668990 eigenvalues EBANDS = -2308.70564526 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.01227070 eV energy without entropy = -390.01896060 energy(sigma->0) = -390.01450067 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10874 total energy-change (2. order) :-0.4621956E+01 (-0.1144073E+00) number of electron 674.0000011 magnetization 45.4700247 augmentation part 200.0970323 magnetization 30.7899059 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.006062 electrons x Angstroem Tr[quadrupol] -14325.500066 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction 0.051425 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67829E+00 rms(broyden)= 0.67825E+00 rms(prec ) = 0.69330E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7061 1.6657 1.6657 1.4994 0.9703 0.5421 0.5421 0.4654 0.1072 0.2821 0.2821 0.2460 0.2053 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.70376177 Ewald energy TEWEN = 354301.33310479 -Hartree energ DENC = -404462.85307348 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.25147951 PAW double counting = 61830.26860710 -60205.90365193 entropy T*S EENTRO = 0.00128877 eigenvalues EBANDS = -2287.38637652 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.63422668 eV energy without entropy = -394.63551545 energy(sigma->0) = -394.63465627 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10191 total energy-change (2. order) :-0.1708259E+01 (-0.2873189E-01) number of electron 674.0000011 magnetization 42.4911514 augmentation part 200.0749858 magnetization 28.1827932 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 0.013157 electrons x Angstroem Tr[quadrupol] -14325.762177 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000005 eV added-field ion interaction -0.006145 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63277E+00 rms(broyden)= 0.63276E+00 rms(prec ) = 0.64913E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7388 2.0407 2.0407 1.1170 0.7496 0.7496 0.7494 0.7494 0.1072 0.2822 0.2822 0.2962 0.2366 0.2042 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64618760 Ewald energy TEWEN = 354301.33310479 -Hartree energ DENC = -404467.75587212 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.02912188 PAW double counting = 61824.43029476 -60200.08786882 entropy T*S EENTRO = -0.00375111 eigenvalues EBANDS = -2282.88433574 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.34248544 eV energy without entropy = -396.33873433 energy(sigma->0) = -396.34123507 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11423 total energy-change (2. order) :-0.2761612E+01 (-0.7149290E-01) number of electron 674.0000011 magnetization 39.1085154 augmentation part 200.1244374 magnetization 25.8325287 DIPCOR: dipole corrections for dipol direction 3 min pos 241, dipolmoment 0.000000 0.000000 -0.003852 electrons x Angstroem Tr[quadrupol] -14326.017807 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.024784 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62749E+00 rms(broyden)= 0.62748E+00 rms(prec ) = 0.64767E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7638 2.5523 2.1130 0.9838 0.9838 0.8481 0.7418 0.7418 0.1072 0.3568 0.2828 0.2828 0.2703 0.2051 0.2237 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.67712118 Ewald energy TEWEN = 354301.33310479 -Hartree energ DENC = -404468.66928080 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.22773700 PAW double counting = 61806.62412923 -60182.47755475 entropy T*S EENTRO = -0.01003363 eigenvalues EBANDS = -2282.75995401 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.10409769 eV energy without entropy = -399.09406405 energy(sigma->0) = -399.10075314 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11866 total energy-change (2. order) :-0.2586282E+01 (-0.8975890E-01) number of electron 674.0000011 magnetization 36.9697713 augmentation part 200.1635795 magnetization 25.0489205 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.057814 electrons x Angstroem Tr[quadrupol] -14326.113552 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000098 eV added-field ion interaction -1.525462 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55937E+00 rms(broyden)= 0.55937E+00 rms(prec ) = 0.57845E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7453 2.6462 2.1502 1.0538 1.0538 0.7998 0.7998 0.6560 0.1072 0.3473 0.3473 0.2825 0.2825 0.2448 0.2112 0.1978 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.12677770 Ewald energy TEWEN = 354301.33310479 -Hartree energ DENC = -404467.08211054 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.54182222 PAW double counting = 61768.29476159 -60144.08599992 entropy T*S EENTRO = -0.01854323 eigenvalues EBANDS = -2283.75082517 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.69037924 eV energy without entropy = -401.67183601 energy(sigma->0) = -401.68419816 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11207 total energy-change (2. order) :-0.1816236E+01 (-0.3610733E-01) number of electron 674.0000011 magnetization 34.2590476 augmentation part 200.1564544 magnetization 23.2735992 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.077375 electrons x Angstroem Tr[quadrupol] -14326.172198 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000175 eV added-field ion interaction -2.734178 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51948E+00 rms(broyden)= 0.51947E+00 rms(prec ) = 0.53756E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7638 2.8094 2.0969 1.1201 1.1201 0.8658 0.8658 0.6296 0.5334 0.5334 0.1072 0.2825 0.2825 0.3125 0.2476 0.2044 0.2093 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.91798455 Ewald energy TEWEN = 354301.33310479 -Hartree energ DENC = -404464.03169168 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.16029433 PAW double counting = 61743.98186819 -60119.66913359 entropy T*S EENTRO = -0.01958024 eigenvalues EBANDS = -2286.13009463 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.50661497 eV energy without entropy = -403.48703473 energy(sigma->0) = -403.50008822 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11867 total energy-change (2. order) :-0.2383811E+01 (-0.5128177E-01) number of electron 674.0000011 magnetization 25.2902749 augmentation part 200.1113652 magnetization 15.2955226 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.074286 electrons x Angstroem Tr[quadrupol] -14326.309393 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000161 eV added-field ion interaction -3.068310 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47152E+00 rms(broyden)= 0.47151E+00 rms(prec ) = 0.48248E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9188 4.6975 1.9602 1.5752 1.5752 0.9547 0.9547 0.6937 0.6215 0.6215 0.1072 0.2826 0.2826 0.3471 0.2921 0.2440 0.2073 0.2029 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.58386605 Ewald energy TEWEN = 354301.33310479 -Hartree energ DENC = -404460.99265473 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.21307098 PAW double counting = 61733.68924832 -60109.51862313 entropy T*S EENTRO = -0.00888072 eigenvalues EBANDS = -2289.14019035 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.89042547 eV energy without entropy = -405.88154475 energy(sigma->0) = -405.88746523 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14602 total energy-change (2. order) :-0.4675561E+01 (-0.3170933E+00) number of electron 674.0000011 magnetization 23.0376639 augmentation part 200.0322180 magnetization 17.0156161 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.027567 electrons x Angstroem Tr[quadrupol] -14326.746510 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000022 eV added-field ion interaction -0.974112 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57754E+00 rms(broyden)= 0.57751E+00 rms(prec ) = 0.60807E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9355 5.4573 2.0100 1.6477 1.6477 0.9590 0.9590 0.7043 0.6294 0.6294 0.1072 0.3696 0.2824 0.2824 0.3130 0.2442 0.2093 0.2028 0.1843 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.67820301 Ewald energy TEWEN = 354301.33310479 -Hartree energ DENC = -404443.48758872 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.32361147 PAW double counting = 61691.54173333 -60068.15841471 entropy T*S EENTRO = -0.02647859 eigenvalues EBANDS = -2308.72079007 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.56598618 eV energy without entropy = -410.53950759 energy(sigma->0) = -410.55715999 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11315 total energy-change (2. order) :-0.1876147E+01 (-0.2319318E-01) number of electron 674.0000011 magnetization 23.1465700 augmentation part 199.9984439 magnetization 18.2906464 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.037657 electrons x Angstroem Tr[quadrupol] -14326.634806 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000041 eV added-field ion interaction -1.330675 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56265E+00 rms(broyden)= 0.56265E+00 rms(prec ) = 0.57778E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8918 5.4434 1.9898 1.6304 1.6304 0.9570 0.9570 0.7112 0.6257 0.6257 0.1072 0.3796 0.2824 0.2824 0.3142 0.2452 0.2160 0.2029 0.2014 0.1432 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.32162153 Ewald energy TEWEN = 354301.33310479 -Hartree energ DENC = -404434.92366771 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.50651432 PAW double counting = 61662.06229934 -60038.84376235 entropy T*S EENTRO = -0.02377555 eigenvalues EBANDS = -2316.82510039 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.44213270 eV energy without entropy = -412.41835715 energy(sigma->0) = -412.43420752 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10597 total energy-change (2. order) :-0.2337505E+00 (-0.1605646E-02) number of electron 674.0000011 magnetization 23.8860780 augmentation part 200.0027829 magnetization 18.9612428 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.036131 electrons x Angstroem Tr[quadrupol] -14326.636019 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000038 eV added-field ion interaction -1.276745 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56397E+00 rms(broyden)= 0.56397E+00 rms(prec ) = 0.58037E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8776 5.4408 2.0196 1.6006 1.6006 0.9511 0.9511 0.5917 0.7338 0.6188 0.6188 0.3949 0.1072 0.2823 0.2823 0.3180 0.2442 0.2177 0.2024 0.2004 0.1770 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.37555492 Ewald energy TEWEN = 354301.33310479 -Hartree energ DENC = -404435.78021373 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.26967887 PAW double counting = 61664.63485783 -60041.42262130 entropy T*S EENTRO = -0.02426049 eigenvalues EBANDS = -2316.01261739 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.67588319 eV energy without entropy = -412.65162270 energy(sigma->0) = -412.66779636 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10317 total energy-change (2. order) : 0.2868487E+00 (-0.1500646E-02) number of electron 674.0000011 magnetization 24.5403972 augmentation part 199.9988974 magnetization 19.1999318 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.030502 electrons x Angstroem Tr[quadrupol] -14326.741027 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000027 eV added-field ion interaction -1.077842 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55489E+00 rms(broyden)= 0.55489E+00 rms(prec ) = 0.57358E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8864 5.3578 2.0533 1.3981 1.5846 1.5846 0.9464 0.9464 0.7353 0.6161 0.6161 0.1072 0.3550 0.2946 0.2946 0.2828 0.2828 0.3164 0.2437 0.2076 0.2030 0.1879 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.57446857 Ewald energy TEWEN = 354301.33310479 -Hartree energ DENC = -404441.08406355 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.56401667 PAW double counting = 61667.13992233 -60043.83845724 entropy T*S EENTRO = -0.02609065 eigenvalues EBANDS = -2311.00256870 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.38903446 eV energy without entropy = -412.36294381 energy(sigma->0) = -412.38033758 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10341 total energy-change (2. order) : 0.1420556E+00 (-0.7884553E-03) number of electron 674.0000011 magnetization 28.0900717 augmentation part 199.9925804 magnetization 22.3883284 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.032404 electrons x Angstroem Tr[quadrupol] -14326.800222 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000031 eV added-field ion interaction -1.145043 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54657E+00 rms(broyden)= 0.54657E+00 rms(prec ) = 0.56456E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9405 5.3195 3.0109 2.0355 1.5661 1.5661 0.9383 0.9383 0.7114 0.6255 0.6255 0.4585 0.4585 0.1072 0.3729 0.2824 0.2824 0.3139 0.2488 0.2382 0.2052 0.2031 0.1833 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.50726378 Ewald energy TEWEN = 354301.33310479 -Hartree energ DENC = -404444.72810322 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.72041176 PAW double counting = 61668.52103509 -60045.16747891 entropy T*S EENTRO = -0.02677128 eigenvalues EBANDS = -2307.35707420 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.24697887 eV energy without entropy = -412.22020759 energy(sigma->0) = -412.23805511 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14682 total energy-change (2. order) : 0.7712906E+00 (-0.1151440E-01) number of electron 674.0000011 magnetization 31.3905530 augmentation part 200.0049328 magnetization 23.6730654 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.059059 electrons x Angstroem Tr[quadrupol] -14327.010385 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000102 eV added-field ion interaction -2.263156 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49676E+00 rms(broyden)= 0.49675E+00 rms(prec ) = 0.50934E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0336 5.5796 5.0949 1.9416 1.5754 1.5754 0.9318 0.9318 0.6655 0.6655 0.7012 0.6404 0.6404 0.4605 0.1072 0.2824 0.2824 0.3276 0.2838 0.2555 0.2400 0.2054 0.2032 0.1813 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.38907958 Ewald energy TEWEN = 354301.33310479 -Hartree energ DENC = -404459.42488731 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.65126739 PAW double counting = 61696.45125869 -60073.15058195 entropy T*S EENTRO = -0.01674845 eigenvalues EBANDS = -2291.65881436 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.47568831 eV energy without entropy = -411.45893986 energy(sigma->0) = -411.47010549 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14892 total energy-change (2. order) :-0.7881869E-02 (-0.1150325E-01) number of electron 674.0000011 magnetization 37.0837830 augmentation part 200.0532038 magnetization 27.8748132 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.076018 electrons x Angstroem Tr[quadrupol] -14327.065558 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000169 eV added-field ion interaction -2.913031 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55737E+00 rms(broyden)= 0.55736E+00 rms(prec ) = 0.57458E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1226 7.7874 5.6076 1.7882 1.6407 1.6407 0.9573 0.9573 0.7804 0.7804 0.6791 0.6293 0.6293 0.4866 0.1072 0.2824 0.2824 0.3328 0.2938 0.2572 0.2418 0.2048 0.2041 0.1907 0.1797 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.73913802 Ewald energy TEWEN = 354301.33310479 -Hartree energ DENC = -404463.62699167 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.01847481 PAW double counting = 61730.22176728 -60107.25832570 entropy T*S EENTRO = -0.00856681 eigenvalues EBANDS = -2286.85280421 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.48357018 eV energy without entropy = -411.47500337 energy(sigma->0) = -411.48071457 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15514 total energy-change (2. order) : 0.7041159E+00 (-0.1707412E-01) number of electron 674.0000011 magnetization 26.6411715 augmentation part 200.0663724 magnetization 16.2705536 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.089210 electrons x Angstroem Tr[quadrupol] -14327.229634 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000233 eV added-field ion interaction -3.418546 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78885E+00 rms(broyden)= 0.78884E+00 rms(prec ) = 0.79814E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9793 7.0936 2.7571 1.9516 1.5331 1.5331 1.1692 0.8646 0.8646 0.7855 0.7855 0.7708 0.6214 0.6214 0.5313 0.1072 0.2824 0.2824 0.3401 0.3025 0.2534 0.2405 0.2048 0.2048 0.2014 0.1807 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.23355908 Ewald energy TEWEN = 354301.33310479 -Hartree energ DENC = -404472.21126107 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.30129673 PAW double counting = 61785.25132752 -60162.84880252 entropy T*S EENTRO = 0.00193638 eigenvalues EBANDS = -2277.79124851 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.77945428 eV energy without entropy = -410.78139066 energy(sigma->0) = -410.78009974 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16338 total energy-change (2. order) :-0.1921332E+01 (-0.4199888E-01) number of electron 674.0000011 magnetization 18.2773795 augmentation part 200.1028398 magnetization 10.4746470 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.068004 electrons x Angstroem Tr[quadrupol] -14326.626414 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000135 eV added-field ion interaction -2.403032 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48779E+00 rms(broyden)= 0.48777E+00 rms(prec ) = 0.50286E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0695 9.1067 2.2823 2.2823 1.9885 1.5814 1.5814 0.9597 0.9597 0.7857 0.7649 0.7649 0.5910 0.5910 0.5534 0.4419 0.1072 0.2824 0.2824 0.3197 0.3034 0.2521 0.2398 0.2054 0.2029 0.1952 0.1807 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.24917018 Ewald energy TEWEN = 354301.33310479 -Hartree energ DENC = -404437.99589585 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.77285025 PAW double counting = 61679.10725280 -60056.11448535 entropy T*S EENTRO = -0.01422612 eigenvalues EBANDS = -2312.98919046 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.70078645 eV energy without entropy = -412.68656033 energy(sigma->0) = -412.69604441 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16807 total energy-change (2. order) :-0.2828748E+00 (-0.6421644E-01) number of electron 674.0000011 magnetization 8.5719628 augmentation part 200.1172811 magnetization 4.4625607 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.038033 electrons x Angstroem Tr[quadrupol] -14325.577726 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000042 eV added-field ion interaction -1.343945 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53603E+00 rms(broyden)= 0.53600E+00 rms(prec ) = 0.55725E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2793 14.6643 2.4333 2.4333 2.1012 1.6454 1.6454 1.0815 1.0815 0.8094 0.8094 0.6348 0.6348 0.5529 0.5529 0.5725 0.1072 0.2824 0.2824 0.3490 0.3109 0.2819 0.2533 0.2398 0.2055 0.2030 0.1806 0.1920 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.30835036 Ewald energy TEWEN = 354301.33310479 -Hartree energ DENC = -404387.80899149 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.28107377 PAW double counting = 61580.69748506 -59957.53854650 entropy T*S EENTRO = -0.02483246 eigenvalues EBANDS = -2364.18193808 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.98366124 eV energy without entropy = -412.95882878 energy(sigma->0) = -412.97538376 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16660 total energy-change (2. order) :-0.4370214E+00 (-0.3803344E-01) number of electron 674.0000011 magnetization 4.7274220 augmentation part 200.1163752 magnetization 3.4366580 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.021857 electrons x Angstroem Tr[quadrupol] -14324.339591 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000014 eV added-field ion interaction 0.315855 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39121E+00 rms(broyden)= 0.39118E+00 rms(prec ) = 0.42218E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3165 16.8226 2.3816 2.3816 2.1383 1.6249 1.6249 1.1435 1.1435 0.7716 0.7716 0.6402 0.6402 0.5612 0.5612 0.5689 0.1072 0.3496 0.2824 0.2824 0.3095 0.2851 0.2570 0.2403 0.2063 0.2029 0.1802 0.1924 0.1924 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.96817838 Ewald energy TEWEN = 354301.33310479 -Hartree energ DENC = -404333.00190763 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.45810863 PAW double counting = 61506.49862704 -59883.64373072 entropy T*S EENTRO = 0.01440519 eigenvalues EBANDS = -2419.99810167 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.42068268 eV energy without entropy = -413.43508787 energy(sigma->0) = -413.42548441 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14338 total energy-change (2. order) :-0.1326954E+01 (-0.6504252E-02) number of electron 674.0000011 magnetization 4.3118652 augmentation part 200.1372624 magnetization 3.5294258 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.033653 electrons x Angstroem Tr[quadrupol] -14323.827757 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000033 eV added-field ion interaction 0.687141 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27595E+00 rms(broyden)= 0.27594E+00 rms(prec ) = 0.30233E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2786 16.9262 2.3847 2.3847 2.1358 1.6171 1.6171 1.1539 1.1539 0.7643 0.7643 0.6406 0.6406 0.5623 0.5623 0.5656 0.1072 0.3454 0.2824 0.2824 0.3078 0.2806 0.2566 0.2402 0.2057 0.2030 0.1915 0.1806 0.1614 0.1614 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.33944512 Ewald energy TEWEN = 354301.33310479 -Hartree energ DENC = -404312.58302644 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.94732168 PAW double counting = 61489.88214288 -59867.24936816 entropy T*S EENTRO = 0.00819439 eigenvalues EBANDS = -2440.37608472 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.74763715 eV energy without entropy = -414.75583154 energy(sigma->0) = -414.75036861 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10405 total energy-change (2. order) :-0.3219839E+00 (-0.3207397E-03) number of electron 674.0000011 magnetization 4.5005288 augmentation part 200.1412111 magnetization 3.8244198 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.033521 electrons x Angstroem Tr[quadrupol] -14323.731038 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000033 eV added-field ion interaction 0.784468 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25602E+00 rms(broyden)= 0.25602E+00 rms(prec ) = 0.27970E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2666 16.8062 2.4443 2.4443 2.0870 1.6265 1.6265 1.1717 1.1717 0.7330 0.7330 0.5477 0.5477 0.6561 0.6561 0.5586 0.5586 0.5614 0.1072 0.2824 0.2824 0.3470 0.3112 0.2847 0.2528 0.2397 0.2055 0.2030 0.1922 0.1815 0.1784 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.43677307 Ewald energy TEWEN = 354301.33310479 -Hartree energ DENC = -404308.99779706 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.59300667 PAW double counting = 61495.95156869 -59873.42256596 entropy T*S EENTRO = 0.00696953 eigenvalues EBANDS = -2443.92131407 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.06962103 eV energy without entropy = -415.07659056 energy(sigma->0) = -415.07194420 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10517 total energy-change (2. order) :-0.2950262E+00 (-0.4006050E-03) number of electron 674.0000011 magnetization 3.8718701 augmentation part 200.1449284 magnetization 3.2014696 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.033092 electrons x Angstroem Tr[quadrupol] -14323.593761 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000032 eV added-field ion interaction 0.774412 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22448E+00 rms(broyden)= 0.22448E+00 rms(prec ) = 0.24342E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3374 18.8809 2.4240 2.4240 1.8434 1.8434 1.8119 1.2662 1.2662 0.9514 0.9514 0.7051 0.7051 0.6319 0.6319 0.5703 0.5703 0.5818 0.1072 0.3776 0.2824 0.2824 0.3301 0.3049 0.2749 0.2509 0.2394 0.2054 0.2030 0.1922 0.1806 0.1691 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.42671786 Ewald energy TEWEN = 354301.33310479 -Hartree energ DENC = -404304.55580675 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.25913956 PAW double counting = 61518.93818825 -59896.63820119 entropy T*S EENTRO = 0.00673903 eigenvalues EBANDS = -2448.08516207 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.36464722 eV energy without entropy = -415.37138625 energy(sigma->0) = -415.36689356 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14626 total energy-change (2. order) :-0.7728277E+00 (-0.3796414E-02) number of electron 674.0000011 magnetization 2.1526388 augmentation part 200.1789969 magnetization 1.6812418 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.048306 electrons x Angstroem Tr[quadrupol] -14322.784666 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000068 eV added-field ion interaction 0.553951 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13801E+00 rms(broyden)= 0.13801E+00 rms(prec ) = 0.14464E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3943 21.0610 2.2822 2.2822 2.1102 2.1102 1.6150 1.3798 1.3798 1.0273 1.0273 0.7657 0.7657 0.6023 0.6023 0.6130 0.5541 0.5541 0.5320 0.1072 0.3627 0.2824 0.2824 0.3173 0.2975 0.2646 0.2513 0.2395 0.2054 0.2030 0.1922 0.1806 0.1686 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.20622055 Ewald energy TEWEN = 354301.33310479 -Hartree energ DENC = -404276.42295693 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.25741385 PAW double counting = 61584.58613106 -59963.14534690 entropy T*S EENTRO = 0.00389527 eigenvalues EBANDS = -2474.90656992 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.13747491 eV energy without entropy = -416.14137018 energy(sigma->0) = -416.13877334 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13569 total energy-change (2. order) :-0.2521425E+00 (-0.2181428E-02) number of electron 674.0000011 magnetization 1.6098732 augmentation part 200.2101696 magnetization 1.4737990 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.088119 electrons x Angstroem Tr[quadrupol] -14322.328107 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000227 eV added-field ion interaction 3.902584 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11930E+00 rms(broyden)= 0.11930E+00 rms(prec ) = 0.12710E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3893 21.5556 2.2783 2.2783 2.2497 2.2497 1.5345 1.3901 1.3901 1.0882 1.0882 0.8085 0.8085 0.6080 0.6080 0.6278 0.5364 0.5364 0.5476 0.1072 0.3892 0.2824 0.2824 0.3236 0.3087 0.2804 0.2527 0.2403 0.2466 0.2054 0.2030 0.1923 0.1806 0.1686 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.55469424 Ewald energy TEWEN = 354301.33310479 -Hartree energ DENC = -404255.01760937 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.85321188 PAW double counting = 61583.01356191 -59961.76186877 entropy T*S EENTRO = 0.00138446 eigenvalues EBANDS = -2499.31672992 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.38961746 eV energy without entropy = -416.39100193 energy(sigma->0) = -416.39007895 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11818 total energy-change (2. order) :-0.8985279E-01 (-0.7502653E-03) number of electron 674.0000011 magnetization 1.5926670 augmentation part 200.2178045 magnetization 1.5634612 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.109632 electrons x Angstroem Tr[quadrupol] -14322.072842 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000352 eV added-field ion interaction 6.490821 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10301E+00 rms(broyden)= 0.10301E+00 rms(prec ) = 0.10909E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3708 21.7038 2.2884 2.2884 2.3072 2.3072 1.5108 1.3718 1.3718 1.1427 1.1427 0.8461 0.8461 0.6092 0.6092 0.6275 0.5267 0.5267 0.5210 0.5210 0.1072 0.2824 0.2824 0.3476 0.3192 0.2947 0.2667 0.2510 0.2397 0.2054 0.2030 0.1806 0.1921 0.1975 0.1686 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.14280735 Ewald energy TEWEN = 354301.33310479 -Hartree energ DENC = -404243.51890426 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.70801122 PAW double counting = 61584.88255328 -59963.64644432 entropy T*S EENTRO = 0.00066671 eigenvalues EBANDS = -2513.33189835 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.47947026 eV energy without entropy = -416.48013697 energy(sigma->0) = -416.47969249 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11024 total energy-change (2. order) :-0.6198818E-01 (-0.4538427E-03) number of electron 674.0000011 magnetization 1.4901863 augmentation part 200.2178346 magnetization 1.4593771 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.114537 electrons x Angstroem Tr[quadrupol] -14321.837646 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000384 eV added-field ion interaction 7.464720 eV (added to PSCEN) Broyden mixing: rms(total) = 0.79569E-01 rms(broyden)= 0.79568E-01 rms(prec ) = 0.82587E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3751 22.2670 2.2587 2.2587 2.3993 2.3993 1.7389 1.2923 1.2923 1.1015 1.1015 0.9324 0.9324 0.6196 0.6196 0.6462 0.6462 0.6314 0.5569 0.5569 0.1072 0.3867 0.2824 0.2824 0.3451 0.3090 0.2920 0.2599 0.2509 0.2395 0.2054 0.2030 0.1923 0.1806 0.1685 0.1723 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.11667386 Ewald energy TEWEN = 354301.33310479 -Hartree energ DENC = -404236.17295802 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.62974947 PAW double counting = 61590.02137403 -59968.73921333 entropy T*S EENTRO = 0.00007828 eigenvalues EBANDS = -2521.68090083 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.54145843 eV energy without entropy = -416.54153672 energy(sigma->0) = -416.54148453 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11685 total energy-change (2. order) :-0.1134524E+00 (-0.7649105E-03) number of electron 674.0000011 magnetization 0.9716846 augmentation part 200.2160672 magnetization 0.9402727 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.110491 electrons x Angstroem Tr[quadrupol] -14321.402519 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000357 eV added-field ion interaction 7.201043 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67905E-01 rms(broyden)= 0.67904E-01 rms(prec ) = 0.73660E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3894 23.0054 2.5545 2.5545 2.2556 2.2556 2.0931 1.2505 1.2505 1.1386 1.0393 1.0393 0.8064 0.8064 0.6903 0.6903 0.6037 0.6037 0.5589 0.5589 0.4733 0.1072 0.3564 0.2824 0.2824 0.3164 0.3035 0.2778 0.2564 0.2510 0.2396 0.2054 0.2030 0.1922 0.1806 0.1690 0.1679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.85302397 Ewald energy TEWEN = 354301.33310479 -Hartree energ DENC = -404224.55433155 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.52195757 PAW double counting = 61592.23641957 -59970.76587757 entropy T*S EENTRO = 0.00003135 eigenvalues EBANDS = -2533.22987225 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.65491082 eV energy without entropy = -416.65494217 energy(sigma->0) = -416.65492127 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11628 total energy-change (2. order) :-0.1628238E+00 (-0.7134125E-03) number of electron 674.0000011 magnetization 0.6461070 augmentation part 200.2214798 magnetization 0.6918891 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.114530 electrons x Angstroem Tr[quadrupol] -14320.972347 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000384 eV added-field ion interaction 7.122543 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52343E-01 rms(broyden)= 0.52342E-01 rms(prec ) = 0.54143E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3973 23.2681 2.8043 2.8043 2.2573 2.2573 1.8632 1.6266 1.2059 1.2059 1.1444 1.1444 0.8263 0.8263 0.7022 0.7022 0.5992 0.5992 0.5583 0.5583 0.5624 0.4153 0.1072 0.3540 0.2824 0.2824 0.3137 0.3000 0.2711 0.2396 0.2533 0.2483 0.2054 0.2030 0.1922 0.1806 0.1691 0.1674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.77449675 Ewald energy TEWEN = 354301.33310479 -Hartree energ DENC = -404211.65491554 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.34945071 PAW double counting = 61589.57092919 -59967.91929196 entropy T*S EENTRO = 0.00033252 eigenvalues EBANDS = -2546.22247437 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.81773460 eV energy without entropy = -416.81806712 energy(sigma->0) = -416.81784544 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11846 total energy-change (2. order) :-0.9231969E-01 (-0.8479071E-03) number of electron 674.0000011 magnetization 0.7161346 augmentation part 200.2283454 magnetization 0.7911034 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.122105 electrons x Angstroem Tr[quadrupol] -14320.554937 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000436 eV added-field ion interaction 7.229336 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63791E-01 rms(broyden)= 0.63789E-01 rms(prec ) = 0.70227E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3980 23.1361 3.5394 2.7226 2.2547 2.2547 1.8441 1.8441 1.2334 1.2334 1.1535 1.1535 0.8483 0.8483 0.7289 0.7289 0.5889 0.5889 0.5725 0.5725 0.5944 0.5545 0.1072 0.3741 0.2824 0.2824 0.3465 0.3109 0.2996 0.2699 0.2395 0.2521 0.2478 0.2054 0.2030 0.1922 0.1806 0.1691 0.1674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.88123709 Ewald energy TEWEN = 354301.33310479 -Hartree energ DENC = -404198.44205176 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.23093401 PAW double counting = 61597.40386226 -59975.71784869 entropy T*S EENTRO = 0.00063500 eigenvalues EBANDS = -2559.55056030 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.91005430 eV energy without entropy = -416.91068930 energy(sigma->0) = -416.91026596 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11849 total energy-change (2. order) :-0.7706692E-02 (-0.7503025E-03) number of electron 674.0000011 magnetization 0.3348580 augmentation part 200.2251122 magnetization 0.3555810 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.109907 electrons x Angstroem Tr[quadrupol] -14320.184146 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000353 eV added-field ion interaction 5.851271 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53149E-01 rms(broyden)= 0.53148E-01 rms(prec ) = 0.56192E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4111 23.3445 4.5022 2.2609 2.2609 2.1605 2.1605 2.1625 1.2471 1.2471 1.0721 1.0721 0.8745 0.8745 0.8938 0.8938 0.5917 0.5917 0.5648 0.5648 0.5923 0.5923 0.1072 0.4105 0.2824 0.2824 0.3533 0.3379 0.3102 0.2999 0.2689 0.2395 0.2521 0.2474 0.2054 0.2030 0.1922 0.1806 0.1691 0.1674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.50325506 Ewald energy TEWEN = 354301.33310479 -Hartree energ DENC = -404189.55111505 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.20506841 PAW double counting = 61608.61687062 -59986.98272861 entropy T*S EENTRO = 0.00015937 eigenvalues EBANDS = -2566.99300889 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.91776099 eV energy without entropy = -416.91792036 energy(sigma->0) = -416.91781411 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12058 total energy-change (2. order) :-0.1157983E+00 (-0.9200956E-03) number of electron 674.0000011 magnetization 0.0274243 augmentation part 200.2283202 magnetization 0.0687639 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.098761 electrons x Angstroem Tr[quadrupol] -14319.868219 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000285 eV added-field ion interaction 4.963198 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40153E-01 rms(broyden)= 0.40151E-01 rms(prec ) = 0.47319E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4123 23.5691 4.9325 2.2595 2.2595 2.4000 2.4000 1.9834 1.2491 1.2491 1.0372 1.0372 0.9580 0.9580 0.8524 0.8524 0.5910 0.5910 0.5578 0.5578 0.6040 0.5435 0.5435 0.1072 0.4251 0.2824 0.2824 0.3587 0.3196 0.3102 0.2951 0.2688 0.2395 0.2520 0.2470 0.2054 0.2030 0.1922 0.1806 0.1691 0.1674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.61525072 Ewald energy TEWEN = 354301.33310479 -Hartree energ DENC = -404180.45948812 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.07082715 PAW double counting = 61601.05288747 -59979.38346858 entropy T*S EENTRO = 0.00033290 eigenvalues EBANDS = -2575.21363898 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.03355933 eV energy without entropy = -417.03389223 energy(sigma->0) = -417.03367030 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11432 total energy-change (2. order) :-0.7481906E-01 (-0.4216724E-03) number of electron 674.0000011 magnetization -0.0298637 augmentation part 200.2334763 magnetization 0.0426867 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.092147 electrons x Angstroem Tr[quadrupol] -14319.707175 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000248 eV added-field ion interaction 4.355909 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26847E-01 rms(broyden)= 0.26846E-01 rms(prec ) = 0.28935E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4520 23.6413 6.6573 2.5092 2.5092 2.2566 2.2566 1.9244 1.2572 1.2572 1.1974 1.1974 1.0115 1.0115 0.8405 0.8405 0.6711 0.6711 0.6388 0.5965 0.5965 0.5587 0.5587 0.4740 0.1072 0.3709 0.2824 0.2824 0.3472 0.3132 0.2986 0.2753 0.2655 0.2395 0.2519 0.2467 0.2054 0.2030 0.1922 0.1806 0.1691 0.1674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.00799870 Ewald energy TEWEN = 354301.33310479 -Hartree energ DENC = -404175.62891839 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.98918121 PAW double counting = 61594.02236346 -59972.31039471 entropy T*S EENTRO = 0.00092333 eigenvalues EBANDS = -2579.47327009 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.10837839 eV energy without entropy = -417.10930172 energy(sigma->0) = -417.10868617 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12109 total energy-change (2. order) :-0.7960555E-01 (-0.7220665E-03) number of electron 674.0000011 magnetization 0.1330801 augmentation part 200.2307698 magnetization 0.1874095 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.079723 electrons x Angstroem Tr[quadrupol] -14319.541090 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000186 eV added-field ion interaction 3.530716 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23690E-01 rms(broyden)= 0.23689E-01 rms(prec ) = 0.25682E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4741 23.4937 8.4562 2.2576 2.2576 2.4175 2.4175 2.0810 1.2536 1.2536 1.3545 1.3545 1.0241 1.0241 0.8462 0.8462 0.6642 0.6642 0.6489 0.5943 0.5943 0.5610 0.5610 0.5254 0.1072 0.4062 0.2824 0.2824 0.3595 0.3345 0.3081 0.3006 0.2691 0.2395 0.2556 0.2509 0.2465 0.2054 0.2030 0.1922 0.1806 0.1691 0.1674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.18286781 Ewald energy TEWEN = 354301.33310479 -Hartree energ DENC = -404171.83141215 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.91964095 PAW double counting = 61593.30442979 -59971.56423092 entropy T*S EENTRO = 0.00102109 eigenvalues EBANDS = -2582.48403860 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.18798394 eV energy without entropy = -417.18900503 energy(sigma->0) = -417.18832430 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11502 total energy-change (2. order) :-0.6217159E-01 (-0.2954899E-03) number of electron 674.0000011 magnetization 0.0417795 augmentation part 200.2243922 magnetization 0.0469357 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.067681 electrons x Angstroem Tr[quadrupol] -14319.459800 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000134 eV added-field ion interaction 2.795494 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16888E-01 rms(broyden)= 0.16888E-01 rms(prec ) = 0.18360E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4875 23.5718 9.5810 2.5213 2.5213 2.2581 2.2581 1.9084 1.4592 1.4592 1.2476 1.2476 1.0140 1.0140 0.8623 0.8623 0.7242 0.7242 0.6826 0.5937 0.5937 0.5600 0.5600 0.5721 0.4643 0.1072 0.2824 0.2824 0.3737 0.3590 0.3182 0.3047 0.2997 0.2695 0.2395 0.2532 0.2499 0.2452 0.2054 0.2030 0.1922 0.1806 0.1691 0.1674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.44769741 Ewald energy TEWEN = 354301.33310479 -Hartree energ DENC = -404170.79586522 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.86586644 PAW double counting = 61596.74425114 -59975.02991097 entropy T*S EENTRO = 0.00069582 eigenvalues EBANDS = -2582.76662824 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.25015552 eV energy without entropy = -417.25085135 energy(sigma->0) = -417.25038746 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11006 total energy-change (2. order) :-0.5763105E-01 (-0.1415954E-03) number of electron 674.0000011 magnetization -0.0795631 augmentation part 200.2232058 magnetization -0.0699550 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.059269 electrons x Angstroem Tr[quadrupol] -14319.430430 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000103 eV added-field ion interaction 2.271215 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10352E-01 rms(broyden)= 0.10351E-01 rms(prec ) = 0.12245E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5045 23.7429 10.5209 2.7283 2.7283 2.2572 2.2572 1.7787 1.7787 1.2452 1.2452 1.2893 0.9989 0.9989 0.9244 0.8540 0.8540 0.7353 0.7353 0.5946 0.5946 0.5582 0.5582 0.5531 0.5531 0.4495 0.1072 0.3695 0.2824 0.2824 0.3472 0.3102 0.3032 0.2906 0.2691 0.2521 0.2395 0.2483 0.2437 0.2054 0.2030 0.1922 0.1806 0.1691 0.1674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.92344964 Ewald energy TEWEN = 354301.33310479 -Hartree energ DENC = -404170.41333224 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.80664865 PAW double counting = 61593.17052247 -59971.48237453 entropy T*S EENTRO = 0.00063415 eigenvalues EBANDS = -2582.59707282 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.30778657 eV energy without entropy = -417.30842072 energy(sigma->0) = -417.30799796 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10949 total energy-change (2. order) :-0.4508994E-01 (-0.7957089E-04) number of electron 674.0000011 magnetization -0.0704351 augmentation part 200.2251447 magnetization -0.0432390 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.052571 electrons x Angstroem Tr[quadrupol] -14319.413107 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000081 eV added-field ion interaction 1.857676 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92956E-02 rms(broyden)= 0.92953E-02 rms(prec ) = 0.10273E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5526 23.8839 11.2063 2.6106 2.6106 2.0348 2.0348 1.9072 1.4979 1.4979 0.8269 0.8269 0.8436 0.8436 0.7164 0.7164 0.5472 0.5472 0.6024 0.6024 0.4810 0.4810 0.1245 0.3846 0.3612 0.3293 0.3326 0.1691 0.1674 0.1803 0.1921 0.2028 0.2055 0.3096 0.2981 0.2768 0.2684 0.2532 0.2388 0.2478 0.2424 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.50993314 Ewald energy TEWEN = 354301.33310479 -Hartree energ DENC = -404170.06992754 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.75743105 PAW double counting = 61590.17774537 -59968.51471112 entropy T*S EENTRO = 0.00066323 eigenvalues EBANDS = -2582.49774875 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.35287651 eV energy without entropy = -417.35353975 energy(sigma->0) = -417.35309759 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9680 total energy-change (2. order) :-0.2229992E-01 (-0.2095639E-04) number of electron 674.0000011 magnetization -0.0323073 augmentation part 200.2252408 magnetization -0.0074172 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.047401 electrons x Angstroem Tr[quadrupol] -14319.413660 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000066 eV added-field ion interaction 1.674982 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78525E-02 rms(broyden)= 0.78524E-02 rms(prec ) = 0.94569E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5466 23.7642 11.5944 2.6983 2.6983 2.0578 2.0578 1.8536 1.4930 1.4930 0.9729 0.9729 0.8107 0.8107 0.7430 0.7430 0.5393 0.5393 0.6377 0.6377 0.5360 0.5360 0.4662 0.1234 0.3789 0.3534 0.3314 0.3206 0.3071 0.3009 0.1691 0.1674 0.1803 0.1922 0.2031 0.2055 0.2714 0.2676 0.2533 0.2475 0.2394 0.2412 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.32725449 Ewald energy TEWEN = 354301.33310479 -Hartree energ DENC = -404170.36239375 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.73724486 PAW double counting = 61590.62777165 -59968.97557475 entropy T*S EENTRO = 0.00064096 eigenvalues EBANDS = -2582.01385800 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.37517643 eV energy without entropy = -417.37581739 energy(sigma->0) = -417.37539009 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8852 total energy-change (2. order) :-0.8221643E-02 (-0.8121360E-05) number of electron 674.0000011 magnetization -0.0291806 augmentation part 200.2251884 magnetization -0.0132282 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.043288 electrons x Angstroem Tr[quadrupol] -14319.417610 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000055 eV added-field ion interaction 1.400502 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63708E-02 rms(broyden)= 0.63707E-02 rms(prec ) = 0.83438E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5359 23.7432 11.7791 2.7653 2.7653 2.0605 2.0605 1.8855 1.4945 1.4945 1.2900 0.8226 0.8226 0.8151 0.8151 0.7029 0.7029 0.7053 0.5386 0.5386 0.5384 0.5384 0.4889 0.4037 0.1277 0.3650 0.3482 0.3319 0.3183 0.3080 0.3000 0.1691 0.1674 0.1803 0.1922 0.2030 0.2053 0.2705 0.2676 0.2532 0.2475 0.2392 0.2415 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.05278488 Ewald energy TEWEN = 354301.33310479 -Hartree energ DENC = -404170.88719228 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.73234329 PAW double counting = 61591.04945032 -59969.39338334 entropy T*S EENTRO = 0.00063151 eigenvalues EBANDS = -2581.22177056 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.38339807 eV energy without entropy = -417.38402958 energy(sigma->0) = -417.38360858 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8052 total energy-change (2. order) :-0.4490073E-02 (-0.4076604E-05) number of electron 674.0000011 magnetization -0.0283254 augmentation part 200.2251974 magnetization -0.0156581 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.039913 electrons x Angstroem Tr[quadrupol] -14319.423705 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000047 eV added-field ion interaction 1.172209 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45724E-02 rms(broyden)= 0.45722E-02 rms(prec ) = 0.60586E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5334 23.7384 11.9119 2.8638 2.8638 2.0496 2.0496 1.9159 1.6672 1.4934 1.4934 0.8412 0.8412 0.8836 0.8836 0.7012 0.7012 0.5429 0.5429 0.6695 0.6114 0.6114 0.5246 0.4333 0.1381 0.3780 0.3482 0.3482 0.3354 0.1691 0.1674 0.1803 0.1921 0.2029 0.2049 0.3093 0.3093 0.2986 0.2698 0.2670 0.2533 0.2474 0.2393 0.2414 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.82450044 Ewald energy TEWEN = 354301.33310479 -Hartree energ DENC = -404171.41642811 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.73025567 PAW double counting = 61590.98908475 -59969.32874703 entropy T*S EENTRO = 0.00065968 eigenvalues EBANDS = -2580.47095166 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.38788815 eV energy without entropy = -417.38854783 energy(sigma->0) = -417.38810804 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7690 total energy-change (2. order) :-0.2217455E-02 (-0.2968195E-05) number of electron 674.0000011 magnetization -0.0201148 augmentation part 200.2253757 magnetization -0.0101252 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.036947 electrons x Angstroem Tr[quadrupol] -14319.433234 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000040 eV added-field ion interaction 0.974875 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31015E-02 rms(broyden)= 0.31013E-02 rms(prec ) = 0.37147E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5232 23.7270 11.9898 3.1413 2.7857 2.0369 2.0369 2.0287 1.7498 1.5068 1.5068 1.0889 0.8422 0.8422 0.7353 0.7353 0.7093 0.7093 0.6568 0.6568 0.5413 0.5413 0.5329 0.4289 0.4203 0.1386 0.3676 0.3676 0.1691 0.1674 0.1803 0.1921 0.2028 0.2049 0.3357 0.3232 0.3138 0.2980 0.2912 0.2680 0.2670 0.2531 0.2474 0.2395 0.2413 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.62717299 Ewald energy TEWEN = 354301.33310479 -Hartree energ DENC = -404172.07627507 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.73051501 PAW double counting = 61590.87752927 -59969.21653575 entropy T*S EENTRO = 0.00066596 eigenvalues EBANDS = -2579.61691611 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.39010560 eV energy without entropy = -417.39077156 energy(sigma->0) = -417.39032759 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7497 total energy-change (2. order) :-0.9875214E-03 (-0.2532146E-05) number of electron 674.0000011 magnetization -0.0049984 augmentation part 200.2253759 magnetization 0.0018148 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.034554 electrons x Angstroem Tr[quadrupol] -14319.442251 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000035 eV added-field ion interaction 0.808633 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20273E-02 rms(broyden)= 0.20270E-02 rms(prec ) = 0.21387E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3589 15.5573 12.1089 3.0104 2.3844 1.6594 1.6594 2.0066 1.4842 1.4842 1.1687 0.8226 0.8226 0.9219 0.6515 0.6515 0.5029 0.5029 0.5595 0.5595 0.5554 0.4057 0.1449 0.3809 0.3652 0.3652 0.1692 0.1674 0.1798 0.1920 0.2033 0.3182 0.3122 0.3016 0.2335 0.2716 0.2688 0.2422 0.2594 0.2543 0.2481 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.46093534 Ewald energy TEWEN = 354301.33310479 -Hartree energ DENC = -404172.72387050 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.73206879 PAW double counting = 61590.77736677 -59969.11700977 entropy T*S EENTRO = 0.00067930 eigenvalues EBANDS = -2578.80500116 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.39109312 eV energy without entropy = -417.39177242 energy(sigma->0) = -417.39131956 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6752 total energy-change (2. order) :-0.1108888E-03 (-0.1219819E-05) number of electron 674.0000011 magnetization -0.0010254 augmentation part 200.2251414 magnetization 0.0023218 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.031847 electrons x Angstroem Tr[quadrupol] -14319.506294 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000030 eV added-field ion interaction 1.885542 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12296E-02 rms(broyden)= 0.12292E-02 rms(prec ) = 0.14130E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3598 15.7287 12.1517 3.4354 2.3869 1.6650 1.6650 1.9809 1.4598 1.4598 1.2926 1.0171 0.8201 0.8201 0.7297 0.7297 0.5675 0.5675 0.5076 0.5076 0.5501 0.4740 0.1427 0.4073 0.3759 0.3544 0.3544 0.1691 0.1674 0.1797 0.1918 0.2029 0.3164 0.3041 0.3041 0.2334 0.2702 0.2683 0.2552 0.2421 0.2479 0.2494 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.53785027 Ewald energy TEWEN = 354301.33310479 -Hartree energ DENC = -404173.20412520 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.73495700 PAW double counting = 61590.76733430 -59969.10271320 entropy T*S EENTRO = 0.00068227 eigenvalues EBANDS = -2579.40892756 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.39120401 eV energy without entropy = -417.39188628 energy(sigma->0) = -417.39143144 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6615 total energy-change (2. order) :-0.2854878E-03 (-0.7327400E-06) number of electron 674.0000011 magnetization -0.0095232 augmentation part 200.2249473 magnetization -0.0071155 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.029073 electrons x Angstroem Tr[quadrupol] -14319.536675 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000025 eV added-field ion interaction 2.241712 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13289E-02 rms(broyden)= 0.13285E-02 rms(prec ) = 0.18779E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3784 16.5510 12.0216 3.8030 2.3738 2.1486 1.6100 1.6100 1.6514 1.6514 1.1871 1.1871 0.8278 0.8278 0.8582 0.7535 0.5720 0.5720 0.5023 0.5023 0.5509 0.5509 0.1335 0.3869 0.3869 0.3886 0.3739 0.1690 0.1674 0.1800 0.1918 0.2025 0.3301 0.3107 0.3043 0.2976 0.2317 0.2701 0.2675 0.2553 0.2480 0.2435 0.2419 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.89402517 Ewald energy TEWEN = 354301.33310479 -Hartree energ DENC = -404173.53362575 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.73594118 PAW double counting = 61590.68756719 -59969.02367127 entropy T*S EENTRO = 0.00067708 eigenvalues EBANDS = -2579.43614120 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.39148950 eV energy without entropy = -417.39216658 energy(sigma->0) = -417.39171520 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5914 total energy-change (2. order) :-0.3520889E-03 (-0.4178797E-06) number of electron 674.0000011 magnetization -0.0071132 augmentation part 200.2249808 magnetization -0.0033281 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.028499 electrons x Angstroem Tr[quadrupol] -14319.547198 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000024 eV added-field ion interaction 2.367564 eV (added to PSCEN) Broyden mixing: rms(total) = 0.96828E-03 rms(broyden)= 0.96772E-03 rms(prec ) = 0.10409E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3769 16.5789 12.0369 4.1788 2.3703 2.1768 1.6254 1.6254 1.5771 1.5771 1.4080 1.4080 0.9409 0.8292 0.8292 0.7541 0.5802 0.5802 0.5095 0.5095 0.5894 0.5528 0.0901 0.4658 0.3936 0.3724 0.3724 0.3724 0.1690 0.1674 0.1801 0.1918 0.2027 0.3291 0.3067 0.3067 0.2960 0.2304 0.2703 0.2671 0.2547 0.2480 0.2421 0.2417 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.01987774 Ewald energy TEWEN = 354301.33310479 -Hartree energ DENC = -404173.66565570 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.73598424 PAW double counting = 61590.54891312 -59968.88518731 entropy T*S EENTRO = 0.00068832 eigenvalues EBANDS = -2579.43020011 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.39184159 eV energy without entropy = -417.39252991 energy(sigma->0) = -417.39207103 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5903 total energy-change (2. order) :-0.2006414E-03 (-0.4234851E-06) number of electron 674.0000011 magnetization -0.0090574 augmentation part 200.2248945 magnetization -0.0058297 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.028427 electrons x Angstroem Tr[quadrupol] -14319.547823 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000024 eV added-field ion interaction 2.361569 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14761E-02 rms(broyden)= 0.14757E-02 rms(prec ) = 0.20603E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3939 17.9109 12.0128 4.1818 2.4724 1.6321 1.6321 2.1355 1.5741 1.5741 1.5505 1.5505 0.8316 0.8316 0.9366 0.7989 0.6131 0.6131 0.5082 0.5082 0.6030 0.5613 0.0486 0.4967 0.4040 0.4040 0.3811 0.3811 0.1674 0.1690 0.1800 0.1918 0.2027 0.2140 0.3293 0.3246 0.3037 0.3022 0.2726 0.2726 0.2681 0.2562 0.2480 0.2406 0.2418 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.01388260 Ewald energy TEWEN = 354301.33310479 -Hartree energ DENC = -404173.78610644 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.73625419 PAW double counting = 61590.48989544 -59968.82650184 entropy T*S EENTRO = 0.00068892 eigenvalues EBANDS = -2579.30389319 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.39204223 eV energy without entropy = -417.39273115 energy(sigma->0) = -417.39227187 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3994 total energy-change (2. order) :-0.1346452E-03 (-0.1009653E-06) number of electron 674.0000011 magnetization -0.0086975 augmentation part 200.2248246 magnetization -0.0050875 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.028425 electrons x Angstroem Tr[quadrupol] -14319.545567 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000024 eV added-field ion interaction 2.361400 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12182E-02 rms(broyden)= 0.12178E-02 rms(prec ) = 0.16635E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2705 12.4024 11.0863 3.3268 2.2880 2.2880 1.4185 1.4185 1.7124 1.2081 1.1347 1.1347 0.7795 0.7795 0.8438 0.7956 0.5433 0.5433 0.0489 0.5874 0.5874 0.5271 0.5271 0.3816 0.3816 0.3782 0.1674 0.1690 0.1797 0.1926 0.3379 0.2095 0.3232 0.3046 0.2949 0.2359 0.2695 0.2662 0.2578 0.2418 0.2478 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.01371386 Ewald energy TEWEN = 354301.33310479 -Hartree energ DENC = -404173.81103522 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.73624654 PAW double counting = 61590.38617233 -59968.72258657 entropy T*S EENTRO = 0.00068780 eigenvalues EBANDS = -2579.27911371 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.39217688 eV energy without entropy = -417.39286468 energy(sigma->0) = -417.39240614 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2938 total energy-change (2. order) :-0.9098716E-04 (-0.2069642E-07) number of electron 674.0000011 magnetization -0.0085885 augmentation part 200.2248546 magnetization -0.0052912 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.028317 electrons x Angstroem Tr[quadrupol] -14319.545610 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000023 eV added-field ion interaction 2.436900 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64459E-03 rms(broyden)= 0.64380E-03 rms(prec ) = 0.66901E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2659 12.6407 10.8403 3.6784 2.3734 2.3734 1.3860 1.3860 1.7630 1.4372 1.1257 1.1257 0.8872 0.7675 0.7675 0.8028 0.5435 0.5435 0.0373 0.5803 0.5803 0.5255 0.5482 0.3881 0.3756 0.3756 0.3578 0.1674 0.1690 0.1797 0.1923 0.2080 0.3369 0.3222 0.3041 0.2935 0.2355 0.2696 0.2666 0.2570 0.2479 0.2417 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.08921377 Ewald energy TEWEN = 354301.33310479 -Hartree energ DENC = -404173.73895279 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.73593833 PAW double counting = 61590.40157891 -59968.73804021 entropy T*S EENTRO = 0.00068132 eigenvalues EBANDS = -2579.42642529 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.39226786 eV energy without entropy = -417.39294919 energy(sigma->0) = -417.39249497 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3909 total energy-change (2. order) :-0.1409067E-03 (-0.8474723E-07) number of electron 674.0000011 magnetization -0.0048021 augmentation part 200.2248688 magnetization -0.0017585 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.028252 electrons x Angstroem Tr[quadrupol] -14319.538986 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000023 eV added-field ion interaction 2.346992 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59585E-03 rms(broyden)= 0.59506E-03 rms(prec ) = 0.63500E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2693 12.6519 10.8712 3.8283 2.6173 2.6173 1.3677 1.3677 1.7818 1.6634 1.1360 1.1360 0.8892 0.7655 0.7655 0.8060 0.5556 0.5556 0.6670 0.0367 0.5714 0.5714 0.5231 0.4360 0.4360 0.3845 0.3778 0.3369 0.3253 0.1674 0.1691 0.1795 0.1924 0.3032 0.2985 0.2077 0.2193 0.2704 0.2665 0.2559 0.2410 0.2468 0.2493 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.99930665 Ewald energy TEWEN = 354301.33310479 -Hartree energ DENC = -404173.77804455 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.73595673 PAW double counting = 61590.34909596 -59968.68563733 entropy T*S EENTRO = 0.00068414 eigenvalues EBANDS = -2579.29750848 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.39240877 eV energy without entropy = -417.39309292 energy(sigma->0) = -417.39263682 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) :-0.1592313E-03 (-0.8723345E-07) number of electron 674.0000011 magnetization -0.0019250 augmentation part 200.2247854 magnetization 0.0001341 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.028344 electrons x Angstroem Tr[quadrupol] -14319.530744 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000024 eV added-field ion interaction 2.270092 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38620E-03 rms(broyden)= 0.38497E-03 rms(prec ) = 0.39721E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2705 12.6670 10.8831 4.2665 2.6678 2.6678 1.3710 1.3710 1.8331 1.7311 1.1568 1.1568 0.8979 0.7714 0.7714 0.8085 0.8085 0.5490 0.5490 0.0381 0.5807 0.5807 0.5272 0.5272 0.4037 0.4037 0.3840 0.3525 0.3377 0.1674 0.1691 0.1793 0.1928 0.2039 0.2077 0.3199 0.3044 0.2971 0.2703 0.2665 0.2560 0.2405 0.2441 0.2481 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.92240618 Ewald energy TEWEN = 354301.33310479 -Hartree energ DENC = -404173.79062582 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.73596709 PAW double counting = 61590.36554625 -59968.70228020 entropy T*S EENTRO = 0.00068109 eigenvalues EBANDS = -2579.20800070 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.39256800 eV energy without entropy = -417.39324909 energy(sigma->0) = -417.39279503 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3652 total energy-change (2. order) :-0.1440946E-03 (-0.6067930E-07) number of electron 674.0000011 magnetization -0.0024527 augmentation part 200.2247090 magnetization -0.0012367 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.028462 electrons x Angstroem Tr[quadrupol] -14319.518839 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000024 eV added-field ion interaction 2.109745 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22571E-03 rms(broyden)= 0.22361E-03 rms(prec ) = 0.23362E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2738 12.5249 10.7487 4.5999 2.9373 2.5715 2.0650 1.7749 1.4030 1.4030 1.1884 1.1884 1.0327 0.8972 0.7545 0.7545 0.7910 0.6867 0.5323 0.5323 0.0395 0.6014 0.5638 0.5638 0.5192 0.3961 0.3961 0.3835 0.1674 0.1691 0.1798 0.1925 0.1925 0.2073 0.3379 0.3273 0.3071 0.3004 0.2927 0.2702 0.2667 0.2547 0.2402 0.2434 0.2479 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.76205946 Ewald energy TEWEN = 354301.33310479 -Hartree energ DENC = -404173.81680324 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.73604062 PAW double counting = 61590.36984238 -59968.70669631 entropy T*S EENTRO = 0.00068168 eigenvalues EBANDS = -2579.02157479 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.39271210 eV energy without entropy = -417.39339377 energy(sigma->0) = -417.39293932 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3213 total energy-change (2. order) :-0.1342057E-03 (-0.3739768E-07) number of electron 674.0000011 magnetization -0.0030065 augmentation part 200.2246981 magnetization -0.0018926 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.028614 electrons x Angstroem Tr[quadrupol] -14319.506867 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000024 eV added-field ion interaction 1.950254 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21614E-03 rms(broyden)= 0.21395E-03 rms(prec ) = 0.22046E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1220 12.1024 4.4074 4.4074 2.4390 2.4390 1.6772 1.0637 1.0637 1.3734 1.3734 0.9503 0.9503 0.7691 0.7691 0.5677 0.5677 0.6740 0.6740 0.6335 0.0316 0.5403 0.5097 0.4298 0.3985 0.3790 0.1674 0.1692 0.1898 0.1966 0.2082 0.3326 0.3232 0.3040 0.2285 0.2831 0.2723 0.2674 0.2560 0.2482 0.2438 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.60256735 Ewald energy TEWEN = 354301.33310479 -Hartree energ DENC = -404173.80676421 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.73589985 PAW double counting = 61590.35167206 -59968.68854626 entropy T*S EENTRO = 0.00068144 eigenvalues EBANDS = -2578.87209464 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.39284630 eV energy without entropy = -417.39352774 energy(sigma->0) = -417.39307345 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2993 total energy-change (2. order) :-0.7785905E-04 (-0.2934463E-07) number of electron 674.0000011 magnetization -0.0033167 augmentation part 200.2247118 magnetization -0.0022670 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.028696 electrons x Angstroem Tr[quadrupol] -14319.496087 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000024 eV added-field ion interaction 1.784566 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23283E-03 rms(broyden)= 0.23080E-03 rms(prec ) = 0.24079E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1320 12.0967 4.7743 4.7743 2.4759 2.4759 1.6843 1.3910 1.3910 1.0600 1.0600 0.9755 0.9755 0.8072 0.8072 0.5653 0.5653 0.7230 0.6691 0.6691 0.0302 0.5813 0.5162 0.5091 0.4155 0.3933 0.3584 0.1692 0.1674 0.1894 0.1964 0.2040 0.3298 0.3211 0.3031 0.2285 0.2434 0.2482 0.2581 0.2730 0.2682 0.2666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.43687951 Ewald energy TEWEN = 354301.33310479 -Hartree energ DENC = -404173.80666538 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.73581124 PAW double counting = 61590.34994895 -59968.68691517 entropy T*S EENTRO = 0.00068180 eigenvalues EBANDS = -2578.70640321 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.39292416 eV energy without entropy = -417.39360596 energy(sigma->0) = -417.39315143 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3356 total energy-change (2. order) :-0.7344133E-04 (-0.4892641E-07) number of electron 674.0000011 magnetization -0.0013099 augmentation part 200.2247197 magnetization -0.0002598 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.028758 electrons x Angstroem Tr[quadrupol] -14319.489544 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000024 eV added-field ion interaction 1.702665 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22294E-03 rms(broyden)= 0.22082E-03 rms(prec ) = 0.22465E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1680 12.1431 5.3788 5.3788 2.8483 2.2720 1.9258 1.0904 1.0904 1.5120 1.3224 1.3224 0.9020 0.9020 0.8517 0.5663 0.5663 0.7308 0.6702 0.6535 0.6535 0.0301 0.5430 0.5103 0.4538 0.3861 0.3861 0.3451 0.1675 0.1693 0.1859 0.1959 0.1979 0.3211 0.2266 0.3089 0.2953 0.2434 0.2480 0.2557 0.2724 0.2641 0.2684 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.35497863 Ewald energy TEWEN = 354301.33310479 -Hartree energ DENC = -404173.79719053 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.73571821 PAW double counting = 61590.35455375 -59968.69152818 entropy T*S EENTRO = 0.00068111 eigenvalues EBANDS = -2578.63394870 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.39299760 eV energy without entropy = -417.39367871 energy(sigma->0) = -417.39322464 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3627 total energy-change (2. order) :-0.6223696E-04 (-0.6214151E-07) number of electron 674.0000011 magnetization -0.0011366 augmentation part 200.2247175 magnetization -0.0006609 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.028966 electrons x Angstroem Tr[quadrupol] -14319.443292 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000025 eV added-field ion interaction 0.850719 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13850E-03 rms(broyden)= 0.13505E-03 rms(prec ) = 0.16753E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1693 12.1860 5.5425 5.5425 3.0631 2.2843 1.9373 1.1169 1.1169 1.5401 1.3305 1.3305 0.9034 0.9034 0.8128 0.8128 0.0276 0.5905 0.5905 0.6921 0.6292 0.5794 0.5794 0.5757 0.4874 0.4099 0.3941 0.1676 0.1693 0.1818 0.1935 0.1961 0.3639 0.3406 0.2242 0.3219 0.3059 0.2878 0.2429 0.2480 0.2539 0.2632 0.2714 0.2692 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.50303202 Ewald energy TEWEN = 354301.33310479 -Hartree energ DENC = -404173.79732665 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.73569277 PAW double counting = 61590.38851474 -59968.72567440 entropy T*S EENTRO = 0.00068175 eigenvalues EBANDS = -2577.78171818 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.39305984 eV energy without entropy = -417.39374159 energy(sigma->0) = -417.39328709 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2893 total energy-change (2. order) :-0.2208281E-04 (-0.2489937E-07) number of electron 674.0000011 magnetization -0.0012537 augmentation part 200.2247110 magnetization -0.0008703 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.028937 electrons x Angstroem Tr[quadrupol] -14319.425053 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000024 eV added-field ion interaction 0.504503 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77218E-04 rms(broyden)= 0.70859E-04 rms(prec ) = 0.73411E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1768 12.2358 5.8160 5.8160 3.1029 2.3731 2.0185 1.1177 1.1177 1.4820 1.3003 1.3003 1.0142 0.8868 0.8868 0.8661 0.7188 0.5845 0.5845 0.6113 0.6113 0.6359 0.0362 0.5401 0.5401 0.4772 0.4009 0.4009 0.3673 0.3444 0.1676 0.1694 0.1840 0.1964 0.1910 0.3207 0.2219 0.3061 0.2875 0.2711 0.2680 0.2647 0.2544 0.2480 0.2427 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.15681633 Ewald energy TEWEN = 354301.33310479 -Hartree energ DENC = -404173.79239760 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.73566871 PAW double counting = 61590.39226503 -59968.72939538 entropy T*S EENTRO = 0.00068062 eigenvalues EBANDS = -2577.44045774 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.39308192 eV energy without entropy = -417.39376254 energy(sigma->0) = -417.39330880 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2625 total energy-change (2. order) :-0.1115682E-04 (-0.1615500E-07) number of electron 674.0000011 magnetization -0.0001126 augmentation part 200.2247059 magnetization 0.0002619 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.028853 electrons x Angstroem Tr[quadrupol] -14319.420402 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000024 eV added-field ion interaction 0.416963 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91904E-04 rms(broyden)= 0.86630E-04 rms(prec ) = 0.10784E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2305 12.0196 6.8086 5.5224 3.0994 2.3830 1.9570 1.5115 1.5115 1.2822 0.9333 0.9333 0.0374 0.7489 0.7489 0.7559 0.6590 0.6590 0.5473 0.5473 0.6145 0.5810 0.4729 0.4118 0.1674 0.1692 0.1869 0.3494 0.3494 0.3460 0.2019 0.3067 0.3083 0.2398 0.2377 0.2474 0.2856 0.2672 0.2672 0.2654 0.2783 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.06927648 Ewald energy TEWEN = 354301.33310479 -Hartree energ DENC = -404173.79301230 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.73567584 PAW double counting = 61590.38961822 -59968.72668276 entropy T*S EENTRO = 0.00068063 eigenvalues EBANDS = -2577.35238729 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.39309308 eV energy without entropy = -417.39377371 energy(sigma->0) = -417.39331996 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2969 total energy-change (2. order) :-0.1090212E-04 (-0.2521083E-07) number of electron 674.0000011 magnetization -0.0002650 augmentation part 200.2246858 magnetization -0.0002124 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.028710 electrons x Angstroem Tr[quadrupol] -14319.420022 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000024 eV added-field ion interaction 0.414891 eV (added to PSCEN) Broyden mixing: rms(total) = 0.95579E-04 rms(broyden)= 0.90520E-04 rms(prec ) = 0.13259E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2311 12.0189 6.8417 5.7920 3.1019 2.4127 2.0006 1.7544 1.4947 1.2608 0.9624 0.9292 0.7468 0.7468 0.7784 0.7784 0.0368 0.7206 0.5334 0.5334 0.6471 0.5980 0.5003 0.4543 0.1674 0.1693 0.3881 0.1844 0.3550 0.3411 0.3411 0.1993 0.3122 0.3001 0.2357 0.2398 0.2472 0.2776 0.2776 0.2635 0.2635 0.2692 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.06720418 Ewald energy TEWEN = 354301.33310479 -Hartree energ DENC = -404173.80264314 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.73574406 PAW double counting = 61590.39560021 -59968.73258467 entropy T*S EENTRO = 0.00067988 eigenvalues EBANDS = -2577.34084262 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.39310398 eV energy without entropy = -417.39378387 energy(sigma->0) = -417.39333061 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2324 total energy-change (2. order) :-0.2568653E-05 (-0.7479051E-08) number of electron 674.0000011 magnetization -0.0002650 augmentation part 200.2246858 magnetization -0.0002124 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.028695 electrons x Angstroem Tr[quadrupol] -14319.419980 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000024 eV added-field ion interaction 0.414670 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.06698392 Ewald energy TEWEN = 354301.33310479 -Hartree energ DENC = -404173.80370170 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.73575029 PAW double counting = 61590.39290907 -59968.72984848 entropy T*S EENTRO = 0.00068029 eigenvalues EBANDS = -2577.33961804 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.39310655 eV energy without entropy = -417.39378684 energy(sigma->0) = -417.39333331 -------------------------------------------------------------------------------------------------------- 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 -73.9274 2 -73.9188 3 -73.9253 4 -73.9405 5 -73.9248 6 -73.9288 7 -73.9268 8 -73.9243 9 -73.9475 10 -73.9187 11 -73.9304 12 -73.9195 13 -73.9390 14 -73.9350 15 -73.9333 16 -73.9194 17 -74.4437 18 -74.4550 19 -74.4304 20 -74.4404 21 -74.4430 22 -74.4494 23 -74.4356 24 -74.4553 25 -74.4370 26 -74.4397 27 -74.4499 28 -74.4446 29 -74.4545 30 -74.4540 31 -74.4551 32 -74.4434 33 -74.4578 34 -74.4423 35 -74.4658 36 -74.4473 37 -74.4474 38 -74.4333 39 -74.4458 40 -74.4522 41 -74.4341 42 -74.4363 43 -74.4434 44 -74.4347 45 -74.4285 46 -74.4436 47 -74.4762 48 -74.4372 49 -73.9341 50 -73.9344 51 -73.9773 52 -73.9453 53 -74.0642 54 -73.8943 55 -73.9487 56 -73.9382 57 -73.9456 58 -73.9309 59 -73.9306 60 -73.9244 61 -73.9361 62 -73.9719 63 -73.8985 64 -73.9353 65 -40.0972 66 -39.5306 67 -39.5324 68 -40.2999 69 -76.5005 70 -76.5862 71 -76.7000 72 -75.7823 73 -94.8878 E-fermi : -0.2806 XC(G=0): -5.1301 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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) -37.72682 E6 (eV) : -19.9503 E8 (eV) : -17.7765 % 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 389732.86731389365.38773************ -256.69648 -218.67269 -15.63369 Hartree400006.52096399695.77882************ -188.53557 -185.58640 16.34520 E(xc) -2991.19135 -2991.25154 -3009.22390 -0.26585 -0.16276 -0.13385 Local ************************808178.17376 430.40273 407.39556 -4.93314 n-local 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-.176E+02 -.180E-04 -.545E-04 0.294E-03 ----------------------------------------------------------------------------------------------- -.377E+02 -.136E+02 0.130E+02 0.455E-12 0.000E+00 0.909E-12 0.377E+02 0.136E+02 -.130E+02 0.744E-04 -.285E-03 -.728E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 10.99800 6.36552 0.02260 0.005250 -0.001894 -0.002956 9.61541 8.76674 0.01828 0.004620 0.000326 0.007809 8.22965 6.36696 0.02854 0.001220 -0.004654 -0.009875 6.84207 8.76593 0.03674 -0.002147 0.002882 -0.005881 12.38171 3.96433 0.02271 0.003939 -0.005669 -0.012918 10.99983 1.56155 0.03333 0.001873 0.002090 -0.000628 9.61478 3.96489 0.02933 0.002942 -0.002716 -0.008498 2.68423 1.56270 0.01711 -0.004430 0.006236 -0.010601 15.15768 8.76629 0.04113 0.003243 0.000428 -0.003166 13.76904 6.36819 0.02055 0.001923 -0.002353 -0.002357 12.38344 8.76656 0.02562 0.003608 -0.000125 0.007672 5.45711 6.36694 0.02565 -0.001041 -0.002214 -0.012391 8.22830 1.56309 0.02994 0.000464 -0.000187 0.001068 6.84510 3.96379 0.02749 -0.001061 0.002155 -0.013106 5.45714 1.56226 0.02401 0.003041 0.002673 -0.004375 4.07001 3.96416 0.01506 -0.000135 0.000519 -0.016139 12.38329 7.16000 2.31903 0.000388 -0.006351 0.005657 10.99780 4.75479 2.32435 -0.009372 -0.001799 -0.001829 9.61423 7.16243 2.31939 -0.007461 -0.001432 0.006620 13.76665 4.75750 2.30327 0.016312 0.004217 0.012370 10.99925 9.55947 2.32508 -0.004120 -0.006895 0.008759 4.06778 2.35586 2.30895 -0.001037 -0.001220 -0.000815 8.23028 9.56100 2.31914 -0.007411 -0.009078 0.011682 12.38263 2.35045 2.32007 -0.002488 -0.003613 0.001338 8.22780 4.75862 2.32299 -0.010864 0.003003 0.004729 6.83866 7.15735 2.32835 -0.001118 -0.004291 0.017978 5.45366 4.75524 2.30929 0.000863 0.011122 0.024099 15.15754 7.15687 2.32685 0.005909 -0.012458 0.014332 9.61563 2.35142 2.32803 -0.000729 -0.001879 0.003263 13.76928 9.55773 2.33109 0.001125 -0.001256 0.004469 6.84281 2.35558 2.32327 -0.003503 -0.000526 -0.002888 16.54268 9.54657 2.34627 0.001077 -0.007326 0.005575 5.45490 3.14091 4.56413 0.010323 0.017289 -0.009018 4.06201 5.54452 4.55567 0.012578 -0.004519 0.005377 2.66603 3.14306 4.55801 0.021522 0.004909 -0.012387 12.37659 5.54575 4.56903 -0.001420 -0.006133 -0.027033 6.84435 0.75187 4.58919 -0.001755 -0.006771 -0.028829 10.99675 7.95122 4.58451 -0.001200 -0.007073 -0.027565 4.06622 0.75261 4.58107 -0.011604 -0.012039 -0.029743 13.76869 7.95744 4.58255 -0.005405 -0.015782 -0.014663 9.61400 5.54658 4.57828 -0.016144 -0.007622 -0.015922 8.23834 3.14556 4.58138 -0.018133 0.007111 -0.022813 6.83496 5.54608 4.57271 -0.007824 -0.007253 0.012102 10.99356 3.14095 4.59129 -0.021639 0.012908 -0.024310 8.22587 7.96064 4.57680 -0.005404 -0.026467 -0.007798 1.28985 0.74438 4.59085 0.001280 -0.017918 -0.023402 5.45428 7.93137 4.62058 -0.001906 -0.015889 -0.011293 9.61458 0.74326 4.59897 -0.003126 -0.001651 -0.026772 6.84713 3.91828 6.85409 0.004083 -0.001281 0.077682 5.44996 1.53348 6.88118 0.005755 -0.003222 -0.012043 4.04088 3.91016 6.81166 0.013026 -0.014284 0.039407 8.22540 1.53660 6.89706 -0.007604 0.001880 0.003442 5.44492 6.31799 6.89075 -0.006274 -0.011045 0.074619 15.14555 8.74304 6.90030 -0.007760 0.003549 -0.000190 13.74358 6.34496 6.83681 -0.006540 -0.011325 0.030926 12.37732 8.74620 6.88787 -0.008488 -0.004805 -0.007044 2.66968 1.53339 6.87951 0.002156 -0.013218 -0.008215 12.36786 3.93965 6.87642 -0.004493 -0.006724 -0.005644 10.99053 1.53986 6.89938 -0.009077 -0.005524 -0.013900 9.60912 3.94012 6.90493 -0.014966 -0.012287 0.021689 9.60840 8.74512 6.88371 -0.014494 -0.025991 -0.016135 8.23270 6.34809 6.84520 -0.020091 -0.047524 0.105736 6.83971 8.74504 6.89741 0.009267 -0.011470 -0.018841 10.99170 6.34524 6.88336 -0.011973 -0.016152 -0.027320 8.41667 3.37932 9.51398 0.245239 -0.544868 0.756667 8.11581 5.31123 8.88581 -0.199236 0.030172 1.087447 5.47818 4.89691 9.66066 0.004258 0.044188 0.134526 4.77444 6.28210 9.66852 -0.089228 0.146112 0.132552 8.02850 5.62515 9.87983 0.143755 0.375478 -0.244810 4.86037 5.47330 9.13534 0.046165 0.151178 -0.025911 8.53341 3.31254 10.51847 -0.105121 0.027325 -0.896063 6.32390 4.32150 11.15241 -0.322972 -0.049343 -0.107559 7.75879 4.61207 11.13454 0.403593 0.128366 -0.845946 ----------------------------------------------------------------------------------- total drift: -0.000327 -0.000147 -0.003049 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.1199285424 eV energy without entropy= -455.1206088335 energy(sigma->0) = -455.12015531 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.374 0.213 7.203 7.791 17 0.365 0.272 7.197 7.835 18 0.366 0.273 7.196 7.835 19 0.365 0.272 7.198 7.835 20 0.365 0.274 7.198 7.837 21 0.365 0.272 7.197 7.835 22 0.365 0.273 7.197 7.836 23 0.365 0.273 7.198 7.836 24 0.366 0.273 7.196 7.835 25 0.365 0.273 7.198 7.836 26 0.365 0.272 7.198 7.835 27 0.366 0.274 7.197 7.837 28 0.365 0.273 7.197 7.836 29 0.365 0.273 7.196 7.834 30 0.366 0.273 7.196 7.835 31 0.366 0.273 7.196 7.836 32 0.365 0.272 7.197 7.835 33 0.366 0.274 7.197 7.838 34 0.366 0.274 7.199 7.839 35 0.367 0.275 7.196 7.838 36 0.366 0.274 7.198 7.837 37 0.365 0.273 7.197 7.835 38 0.364 0.271 7.198 7.834 39 0.365 0.272 7.198 7.835 40 0.366 0.273 7.197 7.836 41 0.365 0.272 7.199 7.836 42 0.366 0.272 7.199 7.837 43 0.366 0.273 7.197 7.836 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 7.190 7.829 48 0.365 0.273 7.198 7.836 49 0.376 0.218 7.215 7.809 50 0.375 0.215 7.203 7.793 51 0.373 0.215 7.211 7.799 52 0.376 0.216 7.201 7.794 53 0.355 0.220 7.193 7.767 54 0.374 0.212 7.208 7.794 55 0.376 0.214 7.209 7.799 56 0.376 0.215 7.202 7.792 57 0.376 0.215 7.201 7.792 58 0.375 0.214 7.203 7.793 59 0.375 0.214 7.202 7.791 60 0.376 0.217 7.207 7.799 61 0.375 0.214 7.202 7.792 62 0.380 0.223 7.211 7.814 63 0.373 0.211 7.207 7.791 64 0.375 0.214 7.203 7.792 65 1.119 0.591 0.325 2.035 66 1.073 0.596 0.292 1.961 67 1.137 0.664 0.340 2.140 68 1.179 0.627 0.354 2.161 69 0.150 0.633 0.000 0.783 70 0.147 0.640 0.000 0.787 71 0.151 0.631 0.000 0.782 72 0.153 0.629 0.000 0.782 73 0.520 0.670 0.101 1.291 -------------------------------------------------- tot 29.31 21.29 462.24 512.84 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): 6076.645 User time (sec): 4844.745 System time (sec): 1231.900 Elapsed time (sec): 6088.368 Maximum memory used (kb): 216776. Average memory used (kb): N/A Minor page faults: 384758 Major page faults: 9 Voluntary context switches: 2846