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 06:25:32 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 5 2.77 13 2.77 7 2.77 24 2.79 29 2.79 32 2.82 7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 3 2.77 13 2.77 6 2.77 18 2.79 25 2.80 29 2.81 8 0.161 0.163 0.001- 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 4 2.77 12 2.77 10 2.77 11 2.77 30 2.79 28 2.80 32 2.80 10 0.910 0.663 0.001- 11 2.77 1 2.77 9 2.77 12 2.78 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 14 2.77 10 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 12 2.77 16 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 2.80 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 25 2.77 20 2.77 29 2.77 24 2.78 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 38 2.77 21 2.77 23 2.77 17 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 0.496 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 17 2.77 30 2.77 31 2.77 22 2.77 37 2.77 38 2.77 11 2.80 2 2.80 15 2.80 22 0.244 0.245 0.080- 33 2.76 35 2.76 23 2.77 21 2.77 27 2.77 24 2.77 20 2.77 31 2.77 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 19 2.77 21 2.77 32 2.77 26 2.78 46 2.78 4 2.79 2 2.80 8 2.81 24 0.994 0.245 0.080- 35 2.74 23 2.77 29 2.77 22 2.77 32 2.77 18 2.78 20 2.78 44 2.78 46 2.78 6 2.79 8 2.80 5 2.81 25 0.494 0.496 0.080- 43 2.76 41 2.76 18 2.77 26 2.77 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 0.080- 34 2.76 43 2.77 22 2.77 28 2.77 26 2.77 31 2.77 33 2.77 25 2.77 20 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 20 2.77 30 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 2.77 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 31 2.77 29 2.77 17 2.77 21 2.77 48 2.77 28 2.77 32 2.77 9 2.79 11 2.80 13 2.81 31 0.495 0.245 0.080- 33 2.75 30 2.77 42 2.77 21 2.77 29 2.77 27 2.77 25 2.77 22 2.77 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 51 2.76 37 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 2.83 36 0.827 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 2.79 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 31 2.78 38 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 2.81 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 0.827 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 2.79 56 2.81 54 2.81 41 0.578 0.578 0.158- 18 2.76 36 2.76 25 2.76 42 2.77 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 2.75 29 2.76 41 2.77 48 2.77 37 2.77 31 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 2.75 35 2.76 29 2.77 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 59 2.81 63 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 2.78 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 42 2.77 66 2.78 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 49 2.76 51 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 33 2.76 50 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 2.76 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 2.78 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 47 2.79 53 2.79 48 2.80 40 2.81 55 0.909 0.661 0.235- 64 2.75 56 2.76 36 2.77 40 2.77 58 2.77 54 2.78 53 2.79 34 2.80 51 2.80 56 0.661 0.911 0.237- 50 2.76 55 2.76 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 2.83 58 0.910 0.410 0.237- 60 2.76 51 2.76 59 2.77 64 2.77 55 2.77 57 2.78 44 2.78 36 2.81 35 2.82 59 0.911 0.160 0.237- 52 2.76 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 64 2.77 62 2.77 42 2.81 44 2.81 41 2.83 61 0.411 0.911 0.237- 50 2.76 62 2.76 57 2.77 56 2.77 63 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 41 2.77 63 2.77 60 2.77 45 2.78 43 2.79 53 2.79 49 2.80 63 0.161 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 2.81 36 2.81 65 0.584 0.351 0.328- 71 0.99 66 2.07 66 0.455 0.554 0.306- 69 1.04 65 2.07 62 2.29 49 2.78 67 0.239 0.509 0.332- 70 0.99 68 1.55 68 0.105 0.654 0.332- 70 0.97 67 1.55 69 0.431 0.587 0.340- 66 1.04 70 0.154 0.570 0.314- 68 0.97 67 0.99 71 0.598 0.344 0.361- 65 0.99 72 0.344 0.450 0.383- 73 0.460 0.481 0.384- 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) 0.660465310 0.662939160 0.000800250 0.410700260 0.913040560 0.000635520 0.410694870 0.663099990 0.001009440 0.160620970 0.912941940 0.001269880 0.910323590 0.412865430 0.000815820 0.910818220 0.162616200 0.001147320 0.660709650 0.412936330 0.001021100 0.160705770 0.162731660 0.000600580 0.910648920 0.912985400 0.001424190 0.910272870 0.663216790 0.000737970 0.660400360 0.913013240 0.000892960 0.160646520 0.663079910 0.000921240 0.660729730 0.162784220 0.001033860 0.410960500 0.412808400 0.000990550 0.410816240 0.162686470 0.000851950 0.160653660 0.412834690 0.000579200 0.744027280 0.745727120 0.079838960 0.744258390 0.495256490 0.080037330 0.494133320 0.745977870 0.079864040 0.993913220 0.495521340 0.079322380 0.494241300 0.995613050 0.080039980 0.244213230 0.245358080 0.079520520 0.244449230 0.995740320 0.079844690 0.994434680 0.244811940 0.079873340 0.494281370 0.495633970 0.080007710 0.244083630 0.745436650 0.080183550 0.244265210 0.495286600 0.079545560 0.994436010 0.745408160 0.080117000 0.744790370 0.244941710 0.080133070 0.744176700 0.995462940 0.080237980 0.494504550 0.245352240 0.079998620 0.994934690 0.994277790 0.080763520 0.328462550 0.327153460 0.157141270 0.077577350 0.577479850 0.156817400 0.076719680 0.327345370 0.156908080 0.827453300 0.577615310 0.157295710 0.578144930 0.078359380 0.157968360 0.577785660 0.828140870 0.157808270 0.327554170 0.078397600 0.157702790 0.827451960 0.828832820 0.157738500 0.578283900 0.577688480 0.157648170 0.579284600 0.327629960 0.157742220 0.327721460 0.577597880 0.157428040 0.827923140 0.327205340 0.158057540 0.327383430 0.829095090 0.157566870 0.077562110 0.077546070 0.158016260 0.078884670 0.826107090 0.159060240 0.828436530 0.077492820 0.158286610 0.413620460 0.408003140 0.235974230 0.411720600 0.159685640 0.236892870 0.160779850 0.407139520 0.234431480 0.661888380 0.160076990 0.237439490 0.162160330 0.658005300 0.237108390 0.910703080 0.910680360 0.237522600 0.909077560 0.660921460 0.235319130 0.660867860 0.910980480 0.237088420 0.160943680 0.159654790 0.236820360 0.910321010 0.410343000 0.236740070 0.911100760 0.160418210 0.237469720 0.661530660 0.410354570 0.237780590 0.411263450 0.910810800 0.236965670 0.411982980 0.661203510 0.235659060 0.161475350 0.910890240 0.237436160 0.660929870 0.660862230 0.236975390 0.584236870 0.351380200 0.327739240 0.454881050 0.554093510 0.305957090 0.239382190 0.509287880 0.332182440 0.104534050 0.654304980 0.332410330 0.430829560 0.586688550 0.339815990 0.153760010 0.569777900 0.314123110 0.597843150 0.344100820 0.361474650 0.344102460 0.449862010 0.383463320 0.460288930 0.480719320 0.383745150 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) 0.66046531 0.66293916 0.00080025 0.41070026 0.91304056 0.00063552 0.41069487 0.66309999 0.00100944 0.16062097 0.91294194 0.00126988 0.91032359 0.41286543 0.00081582 0.91081822 0.16261620 0.00114732 0.66070965 0.41293633 0.00102110 0.16070577 0.16273166 0.00060058 0.91064892 0.91298540 0.00142419 0.91027287 0.66321679 0.00073797 0.66040036 0.91301324 0.00089296 0.16064652 0.66307991 0.00092124 0.66072973 0.16278422 0.00103386 0.41096050 0.41280840 0.00099055 0.41081624 0.16268647 0.00085195 0.16065366 0.41283469 0.00057920 0.74402728 0.74572712 0.07983896 0.74425839 0.49525649 0.08003733 0.49413332 0.74597787 0.07986404 0.99391322 0.49552134 0.07932238 0.49424130 0.99561305 0.08003998 0.24421323 0.24535808 0.07952052 0.24444923 0.99574032 0.07984469 0.99443468 0.24481194 0.07987334 0.49428137 0.49563397 0.08000771 0.24408363 0.74543665 0.08018355 0.24426521 0.49528660 0.07954556 0.99443601 0.74540816 0.08011700 0.74479037 0.24494171 0.08013307 0.74417670 0.99546294 0.08023798 0.49450455 0.24535224 0.07999862 0.99493469 0.99427779 0.08076352 0.32846255 0.32715346 0.15714127 0.07757735 0.57747985 0.15681740 0.07671968 0.32734537 0.15690808 0.82745330 0.57761531 0.15729571 0.57814493 0.07835938 0.15796836 0.57778566 0.82814087 0.15780827 0.32755417 0.07839760 0.15770279 0.82745196 0.82883282 0.15773850 0.57828390 0.57768848 0.15764817 0.57928460 0.32762996 0.15774222 0.32772146 0.57759788 0.15742804 0.82792314 0.32720534 0.15805754 0.32738343 0.82909509 0.15756687 0.07756211 0.07754607 0.15801626 0.07888467 0.82610709 0.15906024 0.82843653 0.07749282 0.15828661 0.41362046 0.40800314 0.23597423 0.41172060 0.15968564 0.23689287 0.16077985 0.40713952 0.23443148 0.66188838 0.16007699 0.23743949 0.16216033 0.65800530 0.23710839 0.91070308 0.91068036 0.23752260 0.90907756 0.66092146 0.23531913 0.66086786 0.91098048 0.23708842 0.16094368 0.15965479 0.23682036 0.91032101 0.41034300 0.23674007 0.91110076 0.16041821 0.23746972 0.66153066 0.41035457 0.23778059 0.41126345 0.91081080 0.23696567 0.41198298 0.66120351 0.23565906 0.16147535 0.91089024 0.23743616 0.66092987 0.66086223 0.23697539 0.58423687 0.35138020 0.32773924 0.45488105 0.55409351 0.30595709 0.23938219 0.50928788 0.33218244 0.10453405 0.65430498 0.33241033 0.43082956 0.58668855 0.33981599 0.15376001 0.56977790 0.31412311 0.59784315 0.34410082 0.36147465 0.34410246 0.44986201 0.38346332 0.46028893 0.48071932 0.38374515 position of ions in cartesian coordinates (Angst): 10.99748139 6.36523434 0.02324919 9.61478592 8.76659198 0.01846339 8.22919337 6.36677855 0.02932667 6.84163546 8.76564508 0.03689308 12.38136388 3.96414237 0.02370154 10.99960397 1.56136533 0.03333241 9.61431244 3.96482312 0.02966542 2.68382325 1.56247392 0.01744830 15.15736030 8.76606236 0.04137616 13.76861154 6.36790001 0.02143981 12.38303419 8.76632967 0.02594264 5.45682132 6.36658575 0.02676424 8.22782962 1.56297858 0.03003613 6.84465973 3.96359479 0.02877787 5.45652219 1.56204003 0.02475120 4.06967888 3.96384722 0.01682716 12.38285532 7.16012593 2.31951440 10.99694646 4.75522311 2.32527753 9.61369631 7.16253352 2.32024304 13.76631246 4.75776608 2.30450651 10.99873335 9.55941473 2.32535452 4.06769734 2.35581448 2.31026295 8.23001948 9.56063672 2.31968087 12.38229908 2.35057070 2.32051323 8.22756910 4.75884750 2.32441700 6.83842049 7.15733697 2.32952557 5.45373962 4.75551221 2.31099043 15.15734341 7.15706342 2.32759214 9.61523727 2.35181669 2.32805901 13.76890969 9.55797344 2.33110690 6.84261948 2.35575841 2.32415291 16.54246831 9.54659418 2.34637510 5.45518953 3.14117579 4.56533300 4.06132229 5.54469368 4.55592380 2.66520567 3.14301842 4.55855827 12.37587192 5.54599430 4.56981986 6.84421551 0.75237042 4.58936196 10.99660773 7.95142453 4.58471096 4.06615300 0.75273739 4.58164652 13.76846850 7.95806832 4.58268398 9.61376163 5.54669685 4.58005967 8.23866965 3.14575092 4.58279205 6.83529899 5.54582695 4.57366437 10.99294610 3.14167391 4.59195286 8.22571323 7.96058651 4.57769771 1.28979594 0.74456140 4.59075358 5.45406882 7.93189712 4.62108371 9.61436940 0.74405012 4.59860789 6.84751273 3.91745691 6.85562068 5.44991379 1.53322745 6.88230939 4.03950706 3.90916484 6.81080007 8.22566806 1.53698501 6.89819002 5.44547394 6.31786170 6.88857077 15.14518290 8.74393043 6.90060457 13.74263521 6.34586132 6.83658845 12.37694881 8.74681205 6.88799059 2.66940446 1.53293124 6.88020280 12.36735232 3.93992316 6.87787018 10.99055202 1.54026125 6.89906827 9.60910304 3.94003425 6.90809980 9.60866939 8.74518286 6.88442441 8.23296147 6.34856943 6.84646423 6.83973439 8.74594560 6.89809327 10.99111856 6.34529262 6.88470679 8.42523321 3.37378971 9.52161561 8.11480922 5.32014889 8.88879160 5.47721746 4.88994601 9.65070129 4.78606467 6.28233294 9.65732204 8.02884172 5.63311135 9.87247433 4.86325636 5.47074313 9.12603418 8.53573179 3.30389648 10.50171066 6.30881621 4.31936637 11.14053457 7.76801976 4.61564395 11.14872241 -------------------------------------------------------------------------------------------------------- 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 4606 (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) : 0.4223986E+04 (-0.2538978E+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] -14318.860567 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.007301 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65963854 Ewald energy TEWEN = 354355.17525806 -Hartree energ DENC = -404845.61536837 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.82916903 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00380723 eigenvalues EBANDS = 2473.13110902 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4223.98617052 eV energy without entropy = 4223.98236329 energy(sigma->0) = 4223.98490144 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11048 total energy-change (2. order) :-0.4329856E+04 (-0.3928881E+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] -14318.860567 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.007301 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65963854 Ewald energy TEWEN = 354355.17525806 -Hartree energ DENC = -404845.61536837 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.82916903 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00149514 eigenvalues EBANDS = -1856.71911999 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -105.86936086 eV energy without entropy = -105.86786572 energy(sigma->0) = -105.86886248 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10256 total energy-change (2. order) :-0.3209197E+03 (-0.3005421E+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] -14318.860567 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.007301 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65963854 Ewald energy TEWEN = 354355.17525806 -Hartree energ DENC = -404845.61536837 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.82916903 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00486866 eigenvalues EBANDS = -2177.64517320 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.78905026 eV energy without entropy = -426.79391892 energy(sigma->0) = -426.79067314 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10968 total energy-change (2. order) :-0.8437048E+01 (-0.8337371E+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] -14318.860567 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.007301 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65963854 Ewald energy TEWEN = 354355.17525806 -Hartree energ DENC = -404845.61536837 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.82916903 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00910877 eigenvalues EBANDS = -2186.08646113 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.22609808 eV energy without entropy = -435.23520685 energy(sigma->0) = -435.22913434 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11056 total energy-change (2. order) :-0.2849588E+00 (-0.2840434E+00) number of electron 674.0000009 magnetization 69.7820795 augmentation part 188.7017385 magnetization 54.6589107 DIPCOR: dipole corrections for dipol direction 3 min pos 236, dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem Tr[quadrupol] -14318.860567 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.007301 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98707E+01 rms(broyden)= 0.98703E+01 rms(prec ) = 0.99388E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65963854 Ewald energy TEWEN = 354355.17525806 -Hartree energ DENC = -404845.61536837 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.82916903 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00918447 eigenvalues EBANDS = -2186.37149566 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.51105692 eV energy without entropy = -435.52024139 energy(sigma->0) = -435.51411841 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9699 total energy-change (2. order) : 0.5784884E+02 (-0.1150950E+02) number of electron 674.0000010 magnetization 66.5054949 augmentation part 198.5198209 magnetization 48.0181198 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 0.125767 electrons x Angstroem Tr[quadrupol] -14309.697948 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000463 eV added-field ion interaction 0.690134 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67387E+01 rms(broyden)= 0.67385E+01 rms(prec ) = 0.69427E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0578 1.0578 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.34200928 Ewald energy TEWEN = 354355.17525806 -Hartree energ DENC = -404115.60540338 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 378.42320815 PAW double counting = 52012.30680387 -50303.43600799 entropy T*S EENTRO = 0.00059896 eigenvalues EBANDS = -2777.81931366 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.66221341 eV energy without entropy = -377.66281237 energy(sigma->0) = -377.66241306 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10041 total energy-change (2. order) :-0.1356190E+03 (-0.1733907E+02) number of electron 674.0000010 magnetization 63.5897030 augmentation part 194.0901943 magnetization 52.6183225 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -1.825882 electrons x Angstroem Tr[quadrupol] -14331.010292 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.097534 eV added-field ion interaction -37.258164 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92431E+01 rms(broyden)= 0.92429E+01 rms(prec ) = 0.10570E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8548 1.3719 0.3377 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1316.29663975 Ewald energy TEWEN = 354355.17525806 -Hartree energ DENC = -404903.09514486 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.35454354 PAW double counting = 57020.38402193 -55356.98932712 entropy T*S EENTRO = 0.01737792 eigenvalues EBANDS = -2028.37525698 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -513.28125446 eV energy without entropy = -513.29863238 energy(sigma->0) = -513.28704710 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10092 total energy-change (2. order) : 0.8313045E+02 (-0.7274785E+01) number of electron 674.0000010 magnetization 62.1236351 augmentation part 199.7993584 magnetization 49.5322830 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 1.712926 electrons x Angstroem Tr[quadrupol] -14321.914955 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.085839 eV added-field ion interaction 14.510233 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58857E+01 rms(broyden)= 0.58855E+01 rms(prec ) = 0.74326E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8224 1.6801 0.5204 0.2668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.07673173 Ewald energy TEWEN = 354355.17525806 -Hartree energ DENC = -404381.07306004 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.38239241 PAW double counting = 59993.10995377 -58362.93151205 entropy T*S EENTRO = 0.00058193 eigenvalues EBANDS = -2489.84178171 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -430.15080258 eV energy without entropy = -430.15138451 energy(sigma->0) = -430.15099656 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10202 total energy-change (2. order) :-0.3662639E+02 (-0.4376917E+01) number of electron 674.0000010 magnetization 59.7393432 augmentation part 199.4418274 magnetization 47.0594505 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -2.356970 electrons x Angstroem Tr[quadrupol] -14313.812022 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.162524 eV added-field ion interaction -19.965945 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74739E+01 rms(broyden)= 0.74736E+01 rms(prec ) = 0.10414E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8263 2.1480 0.7303 0.3035 0.1234 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.52386878 Ewald energy TEWEN = 354355.17525806 -Hartree energ DENC = -404173.68248077 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.18754031 PAW double counting = 60842.04905882 -59219.88337273 entropy T*S EENTRO = 0.00633440 eigenvalues EBANDS = -2691.10403310 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -466.77719292 eV energy without entropy = -466.78352732 energy(sigma->0) = -466.77930439 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10512 total energy-change (2. order) : 0.7013813E+02 (-0.4591179E+01) number of electron 674.0000010 magnetization 57.8759714 augmentation part 201.5467708 magnetization 39.0982522 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 1.256882 electrons x Angstroem Tr[quadrupol] -14322.138983 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.046217 eV added-field ion interaction 21.897308 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45054E+01 rms(broyden)= 0.45050E+01 rms(prec ) = 0.52223E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7507 2.3056 0.7454 0.3334 0.2639 0.1055 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.50342889 Ewald energy TEWEN = 354355.17525806 -Hartree energ DENC = -404344.95189216 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.01245888 PAW double counting = 61941.28251160 -60329.07947068 entropy T*S EENTRO = 0.00296125 eigenvalues EBANDS = -2484.53495569 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.63906653 eV energy without entropy = -396.64202778 energy(sigma->0) = -396.64005362 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9625 total energy-change (2. order) : 0.2116493E+02 (-0.8076414E+00) number of electron 674.0000010 magnetization 56.9168373 augmentation part 201.4717199 magnetization 41.3133220 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.315149 electrons x Angstroem Tr[quadrupol] -14322.256015 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002906 eV added-field ion interaction 4.550211 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23586E+01 rms(broyden)= 0.23585E+01 rms(prec ) = 0.25712E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7118 1.9885 0.7897 0.7897 0.2977 0.2977 0.1072 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.19964299 Ewald energy TEWEN = 354355.17525806 -Hartree energ DENC = -404390.90077996 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.67236488 PAW double counting = 62488.38335657 -60879.62085425 entropy T*S EENTRO = 0.00800189 eigenvalues EBANDS = -2396.34176247 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.47413898 eV energy without entropy = -375.48214087 energy(sigma->0) = -375.47680628 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10200 total energy-change (2. order) : 0.1895948E+00 (-0.6460411E+00) number of electron 674.0000010 magnetization 55.9480707 augmentation part 201.1532149 magnetization 40.1888356 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.170994 electrons x Angstroem Tr[quadrupol] -14320.616464 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000855 eV added-field ion interaction 2.468859 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17755E+01 rms(broyden)= 0.17754E+01 rms(prec ) = 0.20027E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6779 1.9394 0.8198 0.8198 0.5045 0.2774 0.2774 0.1070 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.12034177 Ewald energy TEWEN = 354355.17525806 -Hartree energ DENC = -404368.17303261 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.61818325 PAW double counting = 61705.38277791 -60085.99223224 entropy T*S EENTRO = -0.00133191 eigenvalues EBANDS = -2427.36514173 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.28454420 eV energy without entropy = -375.28321229 energy(sigma->0) = -375.28410023 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10066 total energy-change (2. order) :-0.1404749E+01 (-0.2106606E+00) number of electron 674.0000010 magnetization 54.2326045 augmentation part 200.9459593 magnetization 38.3243067 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.041949 electrons x Angstroem Tr[quadrupol] -14320.889087 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000051 eV added-field ion interaction 0.605669 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12761E+01 rms(broyden)= 0.12761E+01 rms(prec ) = 0.13417E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6788 1.9923 0.9116 0.9116 0.7087 0.2912 0.2912 0.1070 0.2172 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.25795524 Ewald energy TEWEN = 354355.17525806 -Hartree energ DENC = -404385.11817387 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.30517403 PAW double counting = 61690.34273197 -60070.03503100 entropy T*S EENTRO = -0.00551414 eigenvalues EBANDS = -2408.56232639 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.68929279 eV energy without entropy = -376.68377865 energy(sigma->0) = -376.68745474 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10198 total energy-change (2. order) :-0.3566970E+01 (-0.1079382E+00) number of electron 674.0000010 magnetization 51.8954112 augmentation part 200.7965477 magnetization 35.4744218 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.123778 electrons x Angstroem Tr[quadrupol] -14321.723662 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000448 eV added-field ion interaction -1.417832 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11368E+01 rms(broyden)= 0.11367E+01 rms(prec ) = 0.12665E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6679 2.0021 1.0370 1.0370 0.6598 0.1070 0.3680 0.2855 0.2855 0.2292 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.23405788 Ewald energy TEWEN = 354355.17525806 -Hartree energ DENC = -404423.10230586 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.47146198 PAW double counting = 61836.47079938 -60216.96193297 entropy T*S EENTRO = -0.00568493 eigenvalues EBANDS = -2368.48854928 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.25626244 eV energy without entropy = -380.25057751 energy(sigma->0) = -380.25436746 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10896 total energy-change (2. order) :-0.5520909E+01 (-0.1634150E+00) number of electron 674.0000010 magnetization 49.3798184 augmentation part 200.5512102 magnetization 33.1749353 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.158596 electrons x Angstroem Tr[quadrupol] -14322.736754 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000736 eV added-field ion interaction -1.816666 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11375E+01 rms(broyden)= 0.11374E+01 rms(prec ) = 0.13455E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7007 1.9523 1.2242 1.2242 0.5709 0.5709 0.5769 0.2849 0.2849 0.1070 0.2109 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.83493584 Ewald energy TEWEN = 354355.17525806 -Hartree energ DENC = -404467.29037537 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.76605038 PAW double counting = 61816.91482846 -60196.05773340 entropy T*S EENTRO = 0.00410830 eigenvalues EBANDS = -2328.07487680 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.77717122 eV energy without entropy = -385.78127952 energy(sigma->0) = -385.77854065 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11334 total energy-change (2. order) :-0.4818905E+01 (-0.2139799E+00) number of electron 674.0000010 magnetization 46.6210008 augmentation part 200.2215410 magnetization 31.4909735 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.068378 electrons x Angstroem Tr[quadrupol] -14323.607760 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000137 eV added-field ion interaction -0.783246 eV (added to PSCEN) Broyden mixing: rms(total) = 0.82935E+00 rms(broyden)= 0.82932E+00 rms(prec ) = 0.88723E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7304 1.8105 1.4596 1.4596 0.9836 0.5897 0.5897 0.1070 0.2872 0.2872 0.2538 0.2067 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.86895527 Ewald energy TEWEN = 354355.17525806 -Hartree energ DENC = -404500.34962638 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.87740844 PAW double counting = 61674.73443908 -60051.46566315 entropy T*S EENTRO = 0.00561279 eigenvalues EBANDS = -2300.39309337 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.59607596 eV energy without entropy = -390.60168875 energy(sigma->0) = -390.59794689 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10746 total energy-change (2. order) :-0.4425528E+01 (-0.9567741E-01) number of electron 674.0000010 magnetization 45.3155714 augmentation part 200.0999879 magnetization 30.7121217 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 0.010657 electrons x Angstroem Tr[quadrupol] -14324.456940 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction -0.005114 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67560E+00 rms(broyden)= 0.67557E+00 rms(prec ) = 0.69729E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7080 1.6862 1.6862 1.3637 1.0408 0.5451 0.5451 0.4943 0.1070 0.2860 0.2860 0.2487 0.2065 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64722037 Ewald energy TEWEN = 354355.17525806 -Hartree energ DENC = -404523.96972795 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.75092854 PAW double counting = 61603.07977111 -59978.77213074 entropy T*S EENTRO = -0.00068078 eigenvalues EBANDS = -2279.88287573 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -395.02160380 eV energy without entropy = -395.02092302 energy(sigma->0) = -395.02137688 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10189 total energy-change (2. order) :-0.1327604E+01 (-0.2560334E-01) number of electron 674.0000010 magnetization 42.2653440 augmentation part 200.0743878 magnetization 28.0170404 DIPCOR: dipole corrections for dipol direction 3 min pos 241, dipolmoment 0.000000 0.000000 0.001678 electrons x Angstroem Tr[quadrupol] -14324.694002 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010821 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62332E+00 rms(broyden)= 0.62332E+00 rms(prec ) = 0.64218E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7463 2.0822 2.0822 0.7939 0.7939 0.8941 0.8941 0.7475 0.1070 0.2861 0.2861 0.2903 0.2386 0.2058 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64151673 Ewald energy TEWEN = 354355.17525806 -Hartree energ DENC = -404529.23263847 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.85739586 PAW double counting = 61598.29155872 -59974.04175644 entropy T*S EENTRO = -0.00511179 eigenvalues EBANDS = -2274.98606390 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.34920793 eV energy without entropy = -396.34409614 energy(sigma->0) = -396.34750400 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11564 total energy-change (2. order) :-0.2893329E+01 (-0.7541596E-01) number of electron 674.0000010 magnetization 38.8797750 augmentation part 200.1086744 magnetization 25.6915996 DIPCOR: dipole corrections for dipol direction 3 min pos 240, dipolmoment 0.000000 0.000000 -0.038687 electrons x Angstroem Tr[quadrupol] -14325.031575 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000044 eV added-field ion interaction 0.364845 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61635E+00 rms(broyden)= 0.61634E+00 rms(prec ) = 0.63834E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7644 2.4941 2.1742 1.0074 1.0074 0.7738 0.7738 0.7483 0.1070 0.3482 0.2866 0.2866 0.2673 0.2057 0.2208 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.01713867 Ewald energy TEWEN = 354355.17525806 -Hartree energ DENC = -404532.20632708 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.93775597 PAW double counting = 61572.98616074 -59948.88112409 entropy T*S EENTRO = -0.01139637 eigenvalues EBANDS = -2273.21063608 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.24253686 eV energy without entropy = -399.23114049 energy(sigma->0) = -399.23873807 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11952 total energy-change (2. order) :-0.2758432E+01 (-0.9065254E-01) number of electron 674.0000010 magnetization 36.4641374 augmentation part 200.1389633 magnetization 24.6368606 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.107365 electrons x Angstroem Tr[quadrupol] -14325.131364 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000337 eV added-field ion interaction -2.831515 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54766E+00 rms(broyden)= 0.54765E+00 rms(prec ) = 0.57625E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7448 2.5473 2.2168 1.0515 1.0515 0.8247 0.8247 0.6164 0.1070 0.3517 0.3517 0.2863 0.2863 0.2479 0.2096 0.1993 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.82048514 Ewald energy TEWEN = 354355.17525806 -Hartree energ DENC = -404532.31205703 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.09280063 PAW double counting = 61526.58837085 -59902.35785388 entropy T*S EENTRO = -0.01971685 eigenvalues EBANDS = -2270.93888884 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.00096861 eV energy without entropy = -401.98125177 energy(sigma->0) = -401.99439633 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11413 total energy-change (2. order) :-0.2172877E+01 (-0.4551703E-01) number of electron 674.0000010 magnetization 32.2915895 augmentation part 200.1252456 magnetization 21.5290287 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.121299 electrons x Angstroem Tr[quadrupol] -14325.218064 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000430 eV added-field ion interaction -4.646666 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49911E+00 rms(broyden)= 0.49910E+00 rms(prec ) = 0.51445E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7946 2.8735 2.0940 1.2439 1.2439 0.9303 0.9303 0.6117 0.5649 0.5649 0.1070 0.2863 0.2863 0.3139 0.2496 0.2085 0.2044 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.00524084 Ewald energy TEWEN = 354355.17525806 -Hartree energ DENC = -404529.45338695 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.41177007 PAW double counting = 61497.18747437 -59872.83026830 entropy T*S EENTRO = -0.01871630 eigenvalues EBANDS = -2272.60185084 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.17384575 eV energy without entropy = -404.15512945 energy(sigma->0) = -404.16760698 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12630 total energy-change (2. order) :-0.3312232E+01 (-0.1042232E+00) number of electron 674.0000010 magnetization 23.8999013 augmentation part 200.0628391 magnetization 14.5762893 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.104351 electrons x Angstroem Tr[quadrupol] -14325.472626 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000319 eV added-field ion interaction -4.620125 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44729E+00 rms(broyden)= 0.44728E+00 rms(prec ) = 0.45730E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9652 5.4291 1.9694 1.6028 1.6028 0.9569 0.9569 0.6989 0.6030 0.6030 0.1070 0.2864 0.2864 0.3463 0.3013 0.2465 0.2076 0.2035 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.03189428 Ewald energy TEWEN = 354355.17525806 -Hartree energ DENC = -404524.90819532 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.68138693 PAW double counting = 61481.05431051 -59856.97248308 entropy T*S EENTRO = -0.00776933 eigenvalues EBANDS = -2277.49111348 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.48607813 eV energy without entropy = -407.47830880 energy(sigma->0) = -407.48348835 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14189 total energy-change (2. order) :-0.3808323E+01 (-0.2642727E+00) number of electron 674.0000010 magnetization 22.7573623 augmentation part 200.0144045 magnetization 17.4030617 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.068592 electrons x Angstroem Tr[quadrupol] -14325.904675 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000138 eV added-field ion interaction -2.627591 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60639E+00 rms(broyden)= 0.60636E+00 rms(prec ) = 0.64786E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9393 5.6873 1.9947 1.6404 1.6404 0.9587 0.9587 0.6970 0.6092 0.6092 0.1070 0.2863 0.2863 0.3544 0.3109 0.2464 0.2077 0.2036 0.1101 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.02460859 Ewald energy TEWEN = 354355.17525806 -Hartree energ DENC = -404507.53727200 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.50815615 PAW double counting = 61437.88164991 -59814.63897995 entropy T*S EENTRO = -0.02458271 eigenvalues EBANDS = -2296.63387295 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.29440159 eV energy without entropy = -411.26981888 energy(sigma->0) = -411.28620736 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10527 total energy-change (2. order) :-0.1361074E+01 (-0.8171850E-02) number of electron 674.0000010 magnetization 23.0184981 augmentation part 199.9890113 magnetization 18.2621356 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.081046 electrons x Angstroem Tr[quadrupol] -14325.805440 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000192 eV added-field ion interaction -3.104678 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56651E+00 rms(broyden)= 0.56651E+00 rms(prec ) = 0.58847E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9004 5.6603 1.9766 1.6229 1.6229 0.9561 0.9561 0.7047 0.6067 0.6067 0.2045 0.1070 0.3636 0.2862 0.2862 0.3131 0.2468 0.2084 0.2037 0.1744 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.54746757 Ewald energy TEWEN = 354355.17525806 -Hartree energ DENC = -404502.28719885 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.13272477 PAW double counting = 61424.05402343 -59800.94069337 entropy T*S EENTRO = -0.02295796 eigenvalues EBANDS = -2301.26473252 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.65547557 eV energy without entropy = -412.63251761 energy(sigma->0) = -412.64782291 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10700 total energy-change (2. order) :-0.9210413E-01 (-0.1318007E-02) number of electron 674.0000010 magnetization 23.3446351 augmentation part 199.9924816 magnetization 18.4321409 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.078716 electrons x Angstroem Tr[quadrupol] -14325.835931 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000181 eV added-field ion interaction -3.015394 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56801E+00 rms(broyden)= 0.56801E+00 rms(prec ) = 0.59270E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8742 5.6009 1.9815 1.6129 1.6129 0.9531 0.9531 0.5014 0.7099 0.6058 0.6058 0.1070 0.3696 0.2862 0.2862 0.3160 0.2465 0.2084 0.2037 0.1612 0.1612 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.63676288 Ewald energy TEWEN = 354355.17525806 -Hartree energ DENC = -404504.24769452 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.04077502 PAW double counting = 61429.00944151 -59805.88733131 entropy T*S EENTRO = -0.02390646 eigenvalues EBANDS = -2299.40151819 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.74757970 eV energy without entropy = -412.72367324 energy(sigma->0) = -412.73961088 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10254 total energy-change (2. order) : 0.1313393E+00 (-0.4080539E-03) number of electron 674.0000010 magnetization 24.1206267 augmentation part 199.9901912 magnetization 19.0300478 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.078566 electrons x Angstroem Tr[quadrupol] -14325.868727 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000181 eV added-field ion interaction -3.009647 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56306E+00 rms(broyden)= 0.56306E+00 rms(prec ) = 0.58795E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8923 5.5432 2.0206 1.3689 1.5933 1.5933 0.9450 0.9450 0.7124 0.6047 0.6047 0.1070 0.3225 0.3225 0.2864 0.2864 0.3383 0.3102 0.2467 0.2076 0.2035 0.1754 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.64251059 Ewald energy TEWEN = 354355.17525806 -Hartree energ DENC = -404506.21504939 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.17182293 PAW double counting = 61432.30793865 -59809.16062506 entropy T*S EENTRO = -0.02477880 eigenvalues EBANDS = -2297.46395065 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.61624036 eV energy without entropy = -412.59146156 energy(sigma->0) = -412.60798076 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10708 total energy-change (2. order) : 0.1751048E+00 (-0.8507918E-03) number of electron 674.0000010 magnetization 28.3541027 augmentation part 199.9906922 magnetization 22.8152040 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.081690 electrons x Angstroem Tr[quadrupol] -14325.919843 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000195 eV added-field ion interaction -3.129346 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55024E+00 rms(broyden)= 0.55024E+00 rms(prec ) = 0.57432E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0019 5.7871 3.6368 2.0346 1.5580 1.5580 0.9228 0.9228 0.6837 0.6260 0.6260 0.6314 0.6314 0.1070 0.3609 0.2863 0.2863 0.3074 0.2498 0.2406 0.2064 0.2031 0.1757 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.52279617 Ewald energy TEWEN = 354355.17525806 -Hartree energ DENC = -404509.75369151 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.35975405 PAW double counting = 61435.78660149 -59812.58290178 entropy T*S EENTRO = -0.02629611 eigenvalues EBANDS = -2293.87328926 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.44113559 eV energy without entropy = -412.41483948 energy(sigma->0) = -412.43237022 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15712 total energy-change (2. order) : 0.4858797E+00 (-0.1375448E-01) number of electron 674.0000010 magnetization 33.1953134 augmentation part 200.0503406 magnetization 25.1032765 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.107513 electrons x Angstroem Tr[quadrupol] -14326.012031 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000338 eV added-field ion interaction -4.118545 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49524E+00 rms(broyden)= 0.49522E+00 rms(prec ) = 0.51833E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1082 6.0033 6.2463 1.9602 1.5659 1.5659 0.9263 0.9263 0.8231 0.8231 0.6459 0.6112 0.6112 0.4192 0.1070 0.2863 0.2863 0.3190 0.2734 0.2594 0.2447 0.2066 0.2033 0.1751 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.53345494 Ewald energy TEWEN = 354355.17525806 -Hartree energ DENC = -404518.13143666 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.16429292 PAW double counting = 61448.37262078 -59825.21931643 entropy T*S EENTRO = -0.01266851 eigenvalues EBANDS = -2284.78809431 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.95525592 eV energy without entropy = -411.94258741 energy(sigma->0) = -411.95103308 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16561 total energy-change (2. order) : 0.1800125E-01 (-0.2092933E-01) number of electron 674.0000010 magnetization 36.3575392 augmentation part 200.0853768 magnetization 26.6087370 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.123103 electrons x Angstroem Tr[quadrupol] -14326.012708 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000443 eV added-field ion interaction -4.715769 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63310E+00 rms(broyden)= 0.63309E+00 rms(prec ) = 0.65587E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0831 6.7475 5.9238 1.9446 1.5756 1.5756 0.9407 0.9407 0.8223 0.8223 0.6108 0.6108 0.6414 0.4222 0.1070 0.2863 0.2863 0.3194 0.2722 0.2621 0.2451 0.2066 0.2033 0.1750 0.0525 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.93612512 Ewald energy TEWEN = 354355.17525806 -Hartree energ DENC = -404520.42961605 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.72902524 PAW double counting = 61482.58021609 -59859.87955822 entropy T*S EENTRO = -0.00895155 eigenvalues EBANDS = -2281.99038668 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.93725467 eV energy without entropy = -411.92830313 energy(sigma->0) = -411.93427083 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13824 total energy-change (2. order) : 0.2920650E+00 (-0.3758837E-02) number of electron 674.0000010 magnetization 24.3784345 augmentation part 200.0718749 magnetization 14.1220632 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.127309 electrons x Angstroem Tr[quadrupol] -14326.103257 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000474 eV added-field ion interaction -4.876869 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76786E+00 rms(broyden)= 0.76786E+00 rms(prec ) = 0.78438E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0063 7.8312 2.0332 2.0385 1.6360 1.5582 1.5582 0.9216 0.9216 0.8209 0.8209 0.6800 0.5983 0.5983 0.5313 0.1070 0.2863 0.2863 0.3374 0.3000 0.2540 0.2441 0.2031 0.2060 0.2091 0.1751 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.77499435 Ewald energy TEWEN = 354355.17525806 -Hartree energ DENC = -404526.38037856 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.26983415 PAW double counting = 61513.99068832 -59891.51243966 entropy T*S EENTRO = 0.00142326 eigenvalues EBANDS = -2275.91520292 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.64518970 eV energy without entropy = -411.64661296 energy(sigma->0) = -411.64566412 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17364 total energy-change (2. order) :-0.1615191E+01 (-0.6355912E-01) number of electron 674.0000010 magnetization 18.6715619 augmentation part 200.1149625 magnetization 11.7450059 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.104934 electrons x Angstroem Tr[quadrupol] -14325.374286 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000322 eV added-field ion interaction -4.019753 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51543E+00 rms(broyden)= 0.51540E+00 rms(prec ) = 0.54370E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1179 10.1160 2.2382 2.2382 2.0885 1.6641 1.6641 0.9850 0.9850 0.8732 0.8732 0.5836 0.5836 0.6082 0.6082 0.1070 0.3931 0.2863 0.2863 0.3134 0.2955 0.2514 0.2433 0.2066 0.2032 0.1749 0.1947 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.63226237 Ewald energy TEWEN = 354355.17525806 -Hartree energ DENC = -404485.74510625 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.05930658 PAW double counting = 61378.00223300 -59754.94443314 entropy T*S EENTRO = -0.02265770 eigenvalues EBANDS = -2317.36787722 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.26038098 eV energy without entropy = -413.23772328 energy(sigma->0) = -413.25282842 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16631 total energy-change (2. order) :-0.4008978E+00 (-0.2813005E-01) number of electron 674.0000010 magnetization 11.2281753 augmentation part 200.0894878 magnetization 6.8768529 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.066219 electrons x Angstroem Tr[quadrupol] -14324.386948 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000128 eV added-field ion interaction -1.943954 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52916E+00 rms(broyden)= 0.52914E+00 rms(prec ) = 0.54513E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2679 14.4762 2.2641 2.2641 2.1564 1.7249 1.7249 1.1086 1.1086 0.8273 0.8273 0.5666 0.5666 0.5928 0.5928 0.5504 0.1070 0.2863 0.2863 0.3457 0.3067 0.2809 0.2524 0.2425 0.2066 0.2032 0.1750 0.1904 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.70825548 Ewald energy TEWEN = 354355.17525806 -Hartree energ DENC = -404444.55293603 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.36126528 PAW double counting = 61316.44360754 -59693.48705952 entropy T*S EENTRO = -0.02511110 eigenvalues EBANDS = -2360.23519182 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.66127882 eV energy without entropy = -413.63616771 energy(sigma->0) = -413.65290845 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16610 total energy-change (2. order) :-0.7806013E+00 (-0.2422017E-01) number of electron 674.0000010 magnetization 5.3122985 augmentation part 200.0983158 magnetization 3.6003333 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.023356 electrons x Angstroem Tr[quadrupol] -14323.470724 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000016 eV added-field ion interaction -0.406911 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44454E+00 rms(broyden)= 0.44452E+00 rms(prec ) = 0.45675E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3348 17.4283 2.1645 2.1645 2.1759 1.7137 1.7137 1.1787 1.1787 0.7926 0.7926 0.5805 0.5805 0.6086 0.6086 0.5609 0.1070 0.3564 0.2863 0.2863 0.3093 0.2862 0.2593 0.2429 0.2259 0.2064 0.2033 0.1749 0.1895 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.24541116 Ewald energy TEWEN = 354355.17525806 -Hartree energ DENC = -404401.94215241 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.20730164 PAW double counting = 61276.92420847 -59654.31897213 entropy T*S EENTRO = 0.00863201 eigenvalues EBANDS = -2403.69220023 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.44188012 eV energy without entropy = -414.45051214 energy(sigma->0) = -414.44475746 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15290 total energy-change (2. order) :-0.9335307E+00 (-0.1085203E-01) number of electron 674.0000010 magnetization 4.6852099 augmentation part 200.1327155 magnetization 3.7893705 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.003428 electrons x Angstroem Tr[quadrupol] -14322.824376 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.069960 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24307E+00 rms(broyden)= 0.24306E+00 rms(prec ) = 0.25751E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2925 17.5085 2.1651 2.1651 2.1724 1.7077 1.7077 1.1833 1.1833 0.7880 0.7880 0.5806 0.5806 0.6101 0.6101 0.5567 0.1070 0.3539 0.2863 0.2863 0.3072 0.2836 0.2590 0.2430 0.2150 0.2058 0.2034 0.1749 0.1894 0.0614 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.58237711 Ewald energy TEWEN = 354355.17525806 -Hartree energ DENC = -404374.01099515 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.04720221 PAW double counting = 61257.06623503 -59634.67892206 entropy T*S EENTRO = 0.01007608 eigenvalues EBANDS = -2431.51727542 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.37541083 eV energy without entropy = -415.38548691 energy(sigma->0) = -415.37876952 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10531 total energy-change (2. order) :-0.1783412E+00 (-0.2881726E-03) number of electron 674.0000010 magnetization 4.7014595 augmentation part 200.1386177 magnetization 3.9233592 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.002853 electrons x Angstroem Tr[quadrupol] -14322.754086 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.049699 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21896E+00 rms(broyden)= 0.21896E+00 rms(prec ) = 0.23120E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2648 17.4076 2.2018 2.2018 2.1527 1.6990 1.6990 1.1820 1.1820 0.7774 0.7774 0.6182 0.6182 0.5755 0.5755 0.5509 0.3157 0.3157 0.1070 0.3504 0.2863 0.2863 0.3079 0.2820 0.2542 0.2428 0.1749 0.2071 0.2027 0.2027 0.1884 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.60263819 Ewald energy TEWEN = 354355.17525806 -Hartree energ DENC = -404370.52713082 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.84149621 PAW double counting = 61261.52776719 -59639.20367738 entropy T*S EENTRO = 0.00805309 eigenvalues EBANDS = -2434.92878989 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.55375203 eV energy without entropy = -415.56180513 energy(sigma->0) = -415.55643640 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10263 total energy-change (2. order) :-0.4953555E-01 (-0.8096073E-04) number of electron 674.0000010 magnetization 3.3311513 augmentation part 200.1410299 magnetization 2.5615282 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.003885 electrons x Angstroem Tr[quadrupol] -14322.728854 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.056087 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21368E+00 rms(broyden)= 0.21368E+00 rms(prec ) = 0.22546E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3344 19.2294 2.2267 2.2267 1.9341 1.7397 1.7397 1.1272 1.1272 1.0795 1.0795 0.7326 0.7326 0.6315 0.6315 0.5914 0.5914 0.5807 0.1070 0.3707 0.2863 0.2863 0.3194 0.2990 0.2628 0.2484 0.2429 0.2066 0.2032 0.1899 0.1750 0.1664 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.59625053 Ewald energy TEWEN = 354355.17525806 -Hartree energ DENC = -404369.40477343 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.78906407 PAW double counting = 61268.30331221 -59646.02859913 entropy T*S EENTRO = 0.00792886 eigenvalues EBANDS = -2435.99236207 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.60328758 eV energy without entropy = -415.61121644 energy(sigma->0) = -415.60593054 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15802 total energy-change (2. order) :-0.5028317E+00 (-0.2816770E-02) number of electron 674.0000010 magnetization 1.8525554 augmentation part 200.1773809 magnetization 1.4433751 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.009390 electrons x Angstroem Tr[quadrupol] -14321.952836 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction 0.079545 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14486E+00 rms(broyden)= 0.14486E+00 rms(prec ) = 0.15320E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3847 21.1613 1.9727 1.9727 2.1311 2.1311 1.5076 1.5076 1.5316 1.0452 1.0452 0.7474 0.7474 0.6378 0.6378 0.6009 0.5581 0.5581 0.4973 0.1070 0.3543 0.2863 0.2863 0.3122 0.2929 0.2537 0.2437 0.2437 0.2066 0.2032 0.1899 0.1750 0.1655 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.73188045 Ewald energy TEWEN = 354355.17525806 -Hartree energ DENC = -404343.40285565 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.12263129 PAW double counting = 61336.05731007 -59714.46351281 entropy T*S EENTRO = 0.00356195 eigenvalues EBANDS = -2461.28102593 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.10611926 eV energy without entropy = -416.10968121 energy(sigma->0) = -416.10730658 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15634 total energy-change (2. order) :-0.2902762E+00 (-0.2262605E-02) number of electron 674.0000010 magnetization 1.0917289 augmentation part 200.2110388 magnetization 1.0279966 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.049777 electrons x Angstroem Tr[quadrupol] -14321.310755 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000072 eV added-field ion interaction 2.203877 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11253E+00 rms(broyden)= 0.11253E+00 rms(prec ) = 0.11663E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3912 21.8771 2.3473 2.3473 1.8865 1.8865 1.6083 1.6083 1.4092 1.0762 1.0762 0.7996 0.7996 0.6407 0.6407 0.6311 0.5343 0.5343 0.5590 0.1070 0.3777 0.2863 0.2863 0.3285 0.3071 0.2789 0.2517 0.2417 0.2417 0.2066 0.2032 0.1898 0.1750 0.1654 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.85614271 Ewald energy TEWEN = 354355.17525806 -Hartree energ DENC = -404319.07094614 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.66798633 PAW double counting = 61368.91602802 -59747.73561348 entropy T*S EENTRO = 0.00151085 eigenvalues EBANDS = -2487.15739515 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.39639548 eV energy without entropy = -416.39790633 energy(sigma->0) = -416.39689910 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14198 total energy-change (2. order) :-0.1549924E+00 (-0.9132602E-03) number of electron 674.0000010 magnetization 1.0525703 augmentation part 200.2224440 magnetization 1.1560955 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.073944 electrons x Angstroem Tr[quadrupol] -14320.901728 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000160 eV added-field ion interaction 4.376961 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10246E+00 rms(broyden)= 0.10246E+00 rms(prec ) = 0.10571E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3782 22.1320 2.3943 2.3943 1.9092 1.9092 1.5542 1.5542 1.4024 1.1300 1.1300 0.8509 0.8509 0.6414 0.6414 0.6361 0.5337 0.5337 0.5420 0.5420 0.1070 0.3526 0.2863 0.2863 0.3176 0.2920 0.2643 0.2514 0.2435 0.2356 0.2066 0.2032 0.1898 0.1750 0.1653 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.02913836 Ewald energy TEWEN = 354355.17525806 -Hartree energ DENC = -404303.65013097 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.43467967 PAW double counting = 61378.38777034 -59757.28787726 entropy T*S EENTRO = 0.00077780 eigenvalues EBANDS = -2504.59163720 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.55138789 eV energy without entropy = -416.55216569 energy(sigma->0) = -416.55164716 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12537 total energy-change (2. order) :-0.5627958E-01 (-0.3998874E-03) number of electron 674.0000010 magnetization 1.0232094 augmentation part 200.2226031 magnetization 1.1272804 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.079389 electrons x Angstroem Tr[quadrupol] -14320.650407 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000184 eV added-field ion interaction 5.172988 eV (added to PSCEN) Broyden mixing: rms(total) = 0.94947E-01 rms(broyden)= 0.94946E-01 rms(prec ) = 0.10033E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3702 22.5944 2.3762 2.3762 1.9261 1.9261 1.4690 1.4690 1.4908 1.1416 1.1416 0.9323 0.9323 0.6506 0.6506 0.6526 0.6379 0.6379 0.5634 0.5634 0.1070 0.3652 0.2863 0.2863 0.3275 0.3000 0.2867 0.2524 0.2423 0.2423 0.2066 0.2032 0.1750 0.1902 0.1884 0.1653 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.82514092 Ewald energy TEWEN = 354355.17525806 -Hartree energ DENC = -404296.25408878 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.36937653 PAW double counting = 61377.49726982 -59756.31063133 entropy T*S EENTRO = 0.00063411 eigenvalues EBANDS = -2512.86126012 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.60766747 eV energy without entropy = -416.60830158 energy(sigma->0) = -416.60787884 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12587 total energy-change (2. order) :-0.7359307E-01 (-0.4940118E-03) number of electron 674.0000010 magnetization 0.6196228 augmentation part 200.2227498 magnetization 0.7083992 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.078977 electrons x Angstroem Tr[quadrupol] -14320.337952 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000182 eV added-field ion interaction 5.146137 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73386E-01 rms(broyden)= 0.73385E-01 rms(prec ) = 0.79010E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3768 23.2134 2.4292 2.4292 1.9529 1.9529 2.0006 1.3656 1.3656 1.1244 1.0678 1.0678 0.7873 0.7873 0.6951 0.6951 0.6326 0.6326 0.5726 0.5726 0.4551 0.1070 0.3541 0.2863 0.2863 0.3140 0.3005 0.2725 0.2518 0.2419 0.2419 0.2066 0.2032 0.1898 0.1750 0.1653 0.1701 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.79829274 Ewald energy TEWEN = 354355.17525806 -Hartree energ DENC = -404287.58626155 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.29787419 PAW double counting = 61370.65272486 -59749.27935937 entropy T*S EENTRO = 0.00030957 eigenvalues EBANDS = -2521.69073233 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.68126054 eV energy without entropy = -416.68157011 energy(sigma->0) = -416.68136373 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12819 total energy-change (2. order) :-0.1225494E+00 (-0.6387174E-03) number of electron 674.0000010 magnetization 0.5374603 augmentation part 200.2232711 magnetization 0.6716057 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.083568 electrons x Angstroem Tr[quadrupol] -14319.992536 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000204 eV added-field ion interaction 5.195973 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55468E-01 rms(broyden)= 0.55466E-01 rms(prec ) = 0.56781E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3885 23.4235 2.6796 2.6796 1.9652 1.9652 2.1649 1.3527 1.3527 1.4240 1.1352 1.1352 0.8090 0.8090 0.7108 0.7108 0.6293 0.6293 0.5640 0.5640 0.5530 0.1070 0.3780 0.2863 0.2863 0.3455 0.3111 0.2956 0.2641 0.2522 0.2411 0.2411 0.2066 0.2032 0.1898 0.1750 0.1651 0.1679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.84810608 Ewald energy TEWEN = 354355.17525806 -Hartree energ DENC = -404277.13495363 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.17797437 PAW double counting = 61357.68779950 -59736.08019153 entropy T*S EENTRO = 0.00084601 eigenvalues EBANDS = -2532.42928216 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.80380997 eV energy without entropy = -416.80465599 energy(sigma->0) = -416.80409198 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13490 total energy-change (2. order) :-0.9896121E-01 (-0.1030824E-02) number of electron 674.0000010 magnetization 0.4844093 augmentation part 200.2223511 magnetization 0.5942935 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.090048 electrons x Angstroem Tr[quadrupol] -14319.556752 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000237 eV added-field ion interaction 5.330174 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68371E-01 rms(broyden)= 0.68369E-01 rms(prec ) = 0.75605E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3815 23.4601 3.2018 1.9704 1.9704 2.2140 2.2140 1.7785 1.3782 1.3782 1.1464 1.1464 0.8286 0.8286 0.7214 0.7214 0.6233 0.6233 0.5713 0.5713 0.5747 0.5153 0.1070 0.3597 0.2863 0.2863 0.3234 0.3060 0.2913 0.2602 0.2508 0.2419 0.2395 0.2066 0.2032 0.1898 0.1750 0.1651 0.1677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.98227486 Ewald energy TEWEN = 354355.17525806 -Hartree energ DENC = -404264.31766607 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.07255728 PAW double counting = 61359.36140430 -59737.63101031 entropy T*S EENTRO = 0.00057664 eigenvalues EBANDS = -2545.49679926 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.90277118 eV energy without entropy = -416.90334783 energy(sigma->0) = -416.90296340 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12457 total energy-change (2. order) : 0.1575996E-02 (-0.5170562E-03) number of electron 674.0000010 magnetization 0.2153216 augmentation part 200.2196014 magnetization 0.3014693 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.086333 electrons x Angstroem Tr[quadrupol] -14319.277472 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000218 eV added-field ion interaction 4.852714 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55919E-01 rms(broyden)= 0.55918E-01 rms(prec ) = 0.59763E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3989 23.6550 4.4062 1.9773 1.9773 2.0227 2.0227 2.0266 1.4261 1.4261 1.1199 1.1199 0.8587 0.8587 0.8406 0.8406 0.6311 0.6311 0.6349 0.5653 0.5653 0.5658 0.1070 0.3727 0.3523 0.2863 0.2863 0.3093 0.2998 0.2786 0.2546 0.2487 0.2418 0.2397 0.2066 0.2032 0.1898 0.1750 0.1651 0.1677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.50483385 Ewald energy TEWEN = 354355.17525806 -Hartree energ DENC = -404256.74523449 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.05873230 PAW double counting = 61361.43043730 -59739.68761100 entropy T*S EENTRO = 0.00049900 eigenvalues EBANDS = -2552.58874351 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.90119519 eV energy without entropy = -416.90169419 energy(sigma->0) = -416.90136152 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13140 total energy-change (2. order) :-0.1064851E+00 (-0.1042446E-02) number of electron 674.0000010 magnetization 0.0705031 augmentation part 200.2217511 magnetization 0.1563910 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.070962 electrons x Angstroem Tr[quadrupol] -14318.902707 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000147 eV added-field ion interaction 3.565263 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40312E-01 rms(broyden)= 0.40310E-01 rms(prec ) = 0.46075E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4026 23.8506 4.9191 2.2348 2.2348 1.9629 1.9629 1.9527 1.4243 1.4243 1.0677 1.0677 0.9001 0.9001 0.8426 0.8426 0.6291 0.6291 0.6483 0.5570 0.5570 0.5610 0.5610 0.1070 0.3780 0.2863 0.2863 0.3454 0.3101 0.3014 0.2723 0.2531 0.2465 0.2431 0.2377 0.2066 0.2032 0.1898 0.1750 0.1652 0.1677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.21745312 Ewald energy TEWEN = 354355.17525806 -Hartree energ DENC = -404246.45698802 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.92331672 PAW double counting = 61360.01134903 -59738.30650449 entropy T*S EENTRO = 0.00032681 eigenvalues EBANDS = -2561.52252486 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.00768032 eV energy without entropy = -417.00800713 energy(sigma->0) = -417.00778926 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12421 total energy-change (2. order) :-0.9246802E-01 (-0.5958594E-03) number of electron 674.0000010 magnetization 0.0719411 augmentation part 200.2240619 magnetization 0.1433287 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.062032 electrons x Angstroem Tr[quadrupol] -14318.695821 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000113 eV added-field ion interaction 2.931530 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24705E-01 rms(broyden)= 0.24704E-01 rms(prec ) = 0.26564E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4366 23.8540 6.3577 2.4078 2.4078 1.9587 1.9587 2.0433 1.4079 1.4079 1.1332 1.1332 1.0326 1.0326 0.8169 0.8169 0.6320 0.6320 0.6618 0.6555 0.6555 0.5604 0.5604 0.4346 0.1070 0.3610 0.2863 0.2863 0.3338 0.3112 0.2981 0.2708 0.2522 0.2438 0.2438 0.2379 0.2066 0.2032 0.1898 0.1750 0.1652 0.1677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.58375476 Ewald energy TEWEN = 354355.17525806 -Hartree energ DENC = -404240.44634511 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.82526673 PAW double counting = 61355.54773199 -59733.81158968 entropy T*S EENTRO = 0.00077051 eigenvalues EBANDS = -2566.92562891 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.10014834 eV energy without entropy = -417.10091885 energy(sigma->0) = -417.10040518 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12726 total energy-change (2. order) :-0.8303277E-01 (-0.7851417E-03) number of electron 674.0000010 magnetization 0.0378612 augmentation part 200.2231104 magnetization 0.0713075 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.049029 electrons x Angstroem Tr[quadrupol] -14318.500325 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000070 eV added-field ion interaction 2.170734 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24064E-01 rms(broyden)= 0.24063E-01 rms(prec ) = 0.26618E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4737 23.7621 8.5158 2.3844 2.3844 2.2804 1.9620 1.9620 1.4066 1.4066 1.2060 1.2060 1.0603 1.0603 0.8356 0.8356 0.6298 0.6298 0.6717 0.6717 0.6707 0.5618 0.5618 0.5434 0.1070 0.3810 0.2863 0.2863 0.3531 0.3197 0.3014 0.3014 0.2685 0.2521 0.2434 0.2434 0.2379 0.2066 0.2032 0.1898 0.1750 0.1652 0.1677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.82300143 Ewald energy TEWEN = 354355.17525806 -Hartree energ DENC = -404235.67238386 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.75018158 PAW double counting = 61357.18645790 -59735.43693914 entropy T*S EENTRO = 0.00092920 eigenvalues EBANDS = -2570.96031960 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.18318111 eV energy without entropy = -417.18411031 energy(sigma->0) = -417.18349084 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11703 total energy-change (2. order) :-0.6480701E-01 (-0.2912740E-03) number of electron 674.0000010 magnetization -0.0385224 augmentation part 200.2196353 magnetization -0.0192119 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.036201 electrons x Angstroem Tr[quadrupol] -14318.397397 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000038 eV added-field ion interaction 1.494759 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15352E-01 rms(broyden)= 0.15351E-01 rms(prec ) = 0.16747E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4859 23.8576 9.6160 2.4655 2.4655 2.3153 1.9601 1.9601 1.4077 1.4077 1.1793 1.1793 1.0658 1.0658 0.8561 0.8561 0.7420 0.7420 0.6315 0.6315 0.6983 0.5602 0.5602 0.5695 0.4546 0.1070 0.2863 0.2863 0.3621 0.3496 0.3116 0.3014 0.2917 0.2679 0.2523 0.2436 0.2436 0.2375 0.2066 0.2032 0.1898 0.1750 0.1652 0.1677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.14705854 Ewald energy TEWEN = 354355.17525806 -Hartree energ DENC = -404233.60888422 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.68620565 PAW double counting = 61360.02364645 -59738.31274334 entropy T*S EENTRO = 0.00078411 eigenvalues EBANDS = -2572.30994668 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.24798811 eV energy without entropy = -417.24877222 energy(sigma->0) = -417.24824948 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11076 total energy-change (2. order) :-0.5752376E-01 (-0.1065497E-03) number of electron 674.0000010 magnetization -0.1379553 augmentation part 200.2196114 magnetization -0.1125383 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.027848 electrons x Angstroem Tr[quadrupol] -14318.362499 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000023 eV added-field ion interaction 1.066769 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11507E-01 rms(broyden)= 0.11506E-01 rms(prec ) = 0.14167E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5119 24.0938 10.7556 2.6260 2.6260 2.2536 1.9574 1.9574 1.5634 1.4052 1.4052 1.0971 1.0971 1.0401 1.0401 0.8238 0.8238 0.7026 0.7026 0.6309 0.6309 0.5595 0.5595 0.6074 0.5831 0.1070 0.3831 0.3588 0.2863 0.2863 0.3271 0.3056 0.3028 0.2744 0.2644 0.2518 0.2432 0.2432 0.2378 0.2066 0.2032 0.1898 0.1750 0.1652 0.1677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.71908366 Ewald energy TEWEN = 354355.17525806 -Hartree energ DENC = -404232.93902107 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.62529699 PAW double counting = 61360.40007947 -59738.73050977 entropy T*S EENTRO = 0.00061968 eigenvalues EBANDS = -2572.50695219 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.30551187 eV energy without entropy = -417.30613155 energy(sigma->0) = -417.30571843 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11174 total energy-change (2. order) :-0.5133914E-01 (-0.7937115E-04) number of electron 674.0000010 magnetization -0.1213695 augmentation part 200.2215707 magnetization -0.0830112 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.019880 electrons x Angstroem Tr[quadrupol] -14318.351213 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000012 eV added-field ion interaction 0.702225 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11447E-01 rms(broyden)= 0.11447E-01 rms(prec ) = 0.12126E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5502 23.9779 11.2320 2.6902 2.6902 1.8368 1.8368 1.6271 1.6271 1.6719 0.8984 0.8984 0.7853 0.7853 0.7342 0.7342 0.5928 0.5928 0.5911 0.5911 0.4444 0.4444 0.1237 0.3734 0.3540 0.3401 0.3155 0.3114 0.1652 0.1675 0.1750 0.2951 0.1898 0.2031 0.2081 0.2708 0.2377 0.2434 0.2434 0.2522 0.2572 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.35455070 Ewald energy TEWEN = 354355.17525806 -Hartree energ DENC = -404232.72645521 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.57271203 PAW double counting = 61358.38777088 -59736.73695162 entropy T*S EENTRO = 0.00070860 eigenvalues EBANDS = -2572.33507777 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.35685101 eV energy without entropy = -417.35755962 energy(sigma->0) = -417.35708721 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9477 total energy-change (2. order) :-0.9241915E-02 (-0.1076174E-04) number of electron 674.0000010 magnetization -0.0674819 augmentation part 200.2213599 magnetization -0.0315985 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.016428 electrons x Angstroem Tr[quadrupol] -14318.355661 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000008 eV added-field ion interaction 0.580308 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84170E-02 rms(broyden)= 0.84169E-02 rms(prec ) = 0.92272E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5393 23.8388 11.5472 2.7235 2.7235 1.8399 1.8399 1.8307 1.6297 1.6297 0.8880 0.8880 0.9061 0.9061 0.7403 0.7403 0.5948 0.5948 0.6082 0.6082 0.4724 0.4724 0.4080 0.1231 0.3605 0.3541 0.3319 0.1652 0.1675 0.1751 0.3105 0.2981 0.2981 0.1898 0.2033 0.2083 0.2687 0.2523 0.2523 0.2379 0.2432 0.2425 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.23263769 Ewald energy TEWEN = 354355.17525806 -Hartree energ DENC = -404233.09750939 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.56553854 PAW double counting = 61359.18951507 -59737.54104003 entropy T*S EENTRO = 0.00062589 eigenvalues EBANDS = -2571.84175207 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.36609293 eV energy without entropy = -417.36671882 energy(sigma->0) = -417.36630156 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9103 total energy-change (2. order) :-0.4402034E-02 (-0.6526198E-05) number of electron 674.0000010 magnetization -0.0491865 augmentation part 200.2203091 magnetization -0.0249216 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.011560 electrons x Angstroem Tr[quadrupol] -14318.373080 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000004 eV added-field ion interaction 0.373857 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70381E-02 rms(broyden)= 0.70379E-02 rms(prec ) = 0.90708E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5261 23.8217 11.7024 2.6928 2.6928 1.8342 1.8342 2.1090 1.6291 1.6291 0.9912 0.9912 0.8717 0.8717 0.7470 0.7470 0.5950 0.5950 0.6281 0.6281 0.5153 0.5153 0.4327 0.1216 0.3829 0.3564 0.3478 0.1652 0.1675 0.1751 0.3225 0.1898 0.3090 0.2982 0.2032 0.2083 0.2864 0.2680 0.2524 0.2464 0.2428 0.2409 0.2377 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.02619035 Ewald energy TEWEN = 354355.17525806 -Hartree energ DENC = -404233.97741436 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.56645962 PAW double counting = 61358.43438228 -59736.76926653 entropy T*S EENTRO = 0.00060067 eigenvalues EBANDS = -2570.77733837 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.37049496 eV energy without entropy = -417.37109563 energy(sigma->0) = -417.37069519 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7760 total energy-change (2. order) :-0.2486627E-02 (-0.3097109E-05) number of electron 674.0000010 magnetization -0.0432765 augmentation part 200.2194616 magnetization -0.0254734 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.008747 electrons x Angstroem Tr[quadrupol] -14318.389696 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction 0.282881 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50600E-02 rms(broyden)= 0.50599E-02 rms(prec ) = 0.67033E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5180 23.8144 11.7970 2.6618 2.6618 2.4544 1.8277 1.8277 1.6326 1.6326 1.1422 0.8849 0.8849 0.8476 0.7439 0.7439 0.6076 0.6076 0.7047 0.7047 0.5923 0.5923 0.4774 0.4230 0.1295 0.3700 0.3531 0.3457 0.3245 0.1675 0.1652 0.1751 0.3083 0.2977 0.1899 0.2031 0.2083 0.2830 0.2675 0.2525 0.2463 0.2421 0.2415 0.2378 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.93521609 Ewald energy TEWEN = 354355.17525806 -Hartree energ DENC = -404234.71121248 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.56781916 PAW double counting = 61357.52627155 -59735.84838615 entropy T*S EENTRO = 0.00059950 eigenvalues EBANDS = -2569.96918063 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.37298159 eV energy without entropy = -417.37358109 energy(sigma->0) = -417.37318142 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7409 total energy-change (2. order) :-0.1673110E-02 (-0.2433824E-05) number of electron 674.0000010 magnetization -0.0108736 augmentation part 200.2194358 magnetization 0.0025331 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.005976 electrons x Angstroem Tr[quadrupol] -14318.403907 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction 0.175431 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36410E-02 rms(broyden)= 0.36408E-02 rms(prec ) = 0.44195E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5178 23.7390 11.9230 3.1643 2.5506 2.5506 1.8449 1.8449 1.6298 1.6298 1.4714 0.8793 0.8793 0.8934 0.8934 0.7542 0.7542 0.5971 0.5971 0.6195 0.6195 0.6200 0.5414 0.4129 0.1316 0.3933 0.3593 0.3521 0.3410 0.1652 0.1674 0.1751 0.3125 0.3125 0.2966 0.1899 0.2031 0.2083 0.2798 0.2675 0.2525 0.2460 0.2378 0.2428 0.2406 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.82776789 Ewald energy TEWEN = 354355.17525806 -Hartree energ DENC = -404235.32943343 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.56847999 PAW double counting = 61356.96514966 -59735.28537738 entropy T*S EENTRO = 0.00062024 eigenvalues EBANDS = -2569.24775305 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.37465470 eV energy without entropy = -417.37527494 energy(sigma->0) = -417.37486145 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7613 total energy-change (2. order) :-0.9413942E-03 (-0.3032285E-05) number of electron 674.0000010 magnetization 0.0080373 augmentation part 200.2195881 magnetization 0.0131177 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.002827 electrons x Angstroem Tr[quadrupol] -14318.421539 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.074554 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19364E-02 rms(broyden)= 0.19361E-02 rms(prec ) = 0.22585E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4067 17.3769 11.9530 3.3550 2.1924 2.1924 1.8249 1.8249 1.3515 1.3515 1.1222 0.7965 0.7965 0.9233 0.6100 0.6100 0.6255 0.6255 0.5018 0.5018 0.4890 0.4170 0.1400 0.3746 0.3520 0.3520 0.1647 0.1677 0.1752 0.1897 0.2040 0.3163 0.3106 0.3035 0.2788 0.2687 0.2601 0.2334 0.2429 0.2456 0.2456 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.72689183 Ewald energy TEWEN = 354355.17525806 -Hartree energ DENC = -404236.12725727 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.57063162 PAW double counting = 61356.88746496 -59735.21035993 entropy T*S EENTRO = 0.00062002 eigenvalues EBANDS = -2568.34947870 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.37559609 eV energy without entropy = -417.37621611 energy(sigma->0) = -417.37580277 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6808 total energy-change (2. order) :-0.1270893E-03 (-0.1288870E-05) number of electron 674.0000010 magnetization 0.0029464 augmentation part 200.2194351 magnetization 0.0037437 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.000473 electrons x Angstroem Tr[quadrupol] -14318.428383 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.029423 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19710E-02 rms(broyden)= 0.19707E-02 rms(prec ) = 0.27122E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4109 17.5145 12.0170 3.7196 2.3764 2.0547 1.8882 1.8882 1.3580 1.3580 1.3538 0.9909 0.7785 0.7785 0.6390 0.6390 0.6662 0.6662 0.5355 0.5355 0.4906 0.4357 0.1317 0.3752 0.3752 0.3412 0.3412 0.1648 0.1676 0.1751 0.1897 0.2031 0.3157 0.3082 0.3033 0.2775 0.2686 0.2344 0.2577 0.2435 0.2454 0.2454 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.62291459 Ewald energy TEWEN = 354355.17525806 -Hartree energ DENC = -404236.68307340 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.57329477 PAW double counting = 61356.70409921 -59735.02482979 entropy T*S EENTRO = 0.00062331 eigenvalues EBANDS = -2567.69464325 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.37572318 eV energy without entropy = -417.37634649 energy(sigma->0) = -417.37593095 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6791 total energy-change (2. order) :-0.5822932E-03 (-0.8740142E-06) number of electron 674.0000010 magnetization 0.0018479 augmentation part 200.2194068 magnetization 0.0028790 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.003478 electrons x Angstroem Tr[quadrupol] -14318.431429 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.268113 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16184E-02 rms(broyden)= 0.16181E-02 rms(prec ) = 0.23255E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4217 18.1664 11.9687 4.1867 2.3598 2.0433 1.7804 1.7804 1.3934 1.3934 1.6808 1.0310 0.8195 0.8195 0.7413 0.7413 0.6235 0.6235 0.5379 0.5379 0.4982 0.4606 0.1255 0.3960 0.3960 0.3668 0.3668 0.1650 0.1677 0.1749 0.1896 0.2027 0.3157 0.3157 0.3029 0.2317 0.2799 0.2579 0.2435 0.2450 0.2450 0.2690 0.2677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.38422419 Ewald energy TEWEN = 354355.17525806 -Hartree energ DENC = -404237.06072696 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.57391371 PAW double counting = 61356.57908732 -59734.90198001 entropy T*S EENTRO = 0.00062685 eigenvalues EBANDS = -2567.07734194 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.37630548 eV energy without entropy = -417.37693232 energy(sigma->0) = -417.37651442 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5429 total energy-change (2. order) :-0.2154190E-03 (-0.3633296E-06) number of electron 674.0000010 magnetization -0.0043554 augmentation part 200.2193452 magnetization -0.0030137 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.004222 electrons x Angstroem Tr[quadrupol] -14318.433625 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction -0.350681 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63492E-03 rms(broyden)= 0.63407E-03 rms(prec ) = 0.73407E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4087 18.1434 11.9252 4.2933 2.3968 2.0962 1.7645 1.7645 1.3895 1.3895 1.7600 1.0591 0.8200 0.8200 0.8334 0.8334 0.6104 0.6104 0.5754 0.5754 0.5410 0.0755 0.5034 0.3933 0.3933 0.4079 0.3679 0.3647 0.1650 0.1677 0.1750 0.1895 0.2026 0.3155 0.3155 0.3028 0.2268 0.2796 0.2689 0.2689 0.2570 0.2404 0.2433 0.2467 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.30165593 Ewald energy TEWEN = 354355.17525806 -Hartree energ DENC = -404237.23208939 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.57430349 PAW double counting = 61356.61266936 -59734.93640135 entropy T*S EENTRO = 0.00063248 eigenvalues EBANDS = -2566.82318278 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.37652090 eV energy without entropy = -417.37715337 energy(sigma->0) = -417.37673172 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6130 total energy-change (2. order) :-0.2589399E-03 (-0.3196244E-06) number of electron 674.0000010 magnetization -0.0096660 augmentation part 200.2192335 magnetization -0.0071792 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.004075 electrons x Angstroem Tr[quadrupol] -14318.435925 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.338461 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14636E-02 rms(broyden)= 0.14632E-02 rms(prec ) = 0.20467E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3999 18.3936 11.9238 4.2738 2.4449 2.1005 1.4489 1.4489 1.7402 1.7402 1.7443 1.0289 1.0289 0.8304 0.8304 0.8605 0.6076 0.6076 0.6081 0.6081 0.0303 0.5449 0.5449 0.4481 0.4481 0.4110 0.3722 0.3625 0.1649 0.1677 0.1749 0.1895 0.2027 0.3282 0.3155 0.3041 0.3021 0.2234 0.2783 0.2686 0.2603 0.2522 0.2463 0.2411 0.2427 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.31387608 Ewald energy TEWEN = 354355.17525806 -Hartree energ DENC = -404237.36768630 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.57454041 PAW double counting = 61356.54286132 -59734.86631426 entropy T*S EENTRO = 0.00064099 eigenvalues EBANDS = -2566.70058945 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.37677984 eV energy without entropy = -417.37742083 energy(sigma->0) = -417.37699350 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4028 total energy-change (2. order) :-0.1500953E-03 (-0.8139374E-07) number of electron 674.0000010 magnetization -0.0085331 augmentation part 200.2191639 magnetization -0.0049219 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.004265 electrons x Angstroem Tr[quadrupol] -14318.434869 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction -0.354290 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12074E-02 rms(broyden)= 0.12070E-02 rms(prec ) = 0.16040E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2630 12.6546 10.4297 3.5182 2.4145 1.9401 1.9401 1.4953 1.4953 1.4036 1.0438 0.9356 0.8196 0.8196 0.7205 0.7205 0.5939 0.5939 0.0370 0.5507 0.5507 0.5281 0.4322 0.4322 0.3896 0.3612 0.1749 0.1651 0.1677 0.1895 0.3394 0.3174 0.2238 0.2996 0.2971 0.2770 0.2662 0.2370 0.2545 0.2439 0.2473 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.29804723 Ewald energy TEWEN = 354355.17525806 -Hartree energ DENC = -404237.42972556 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.57462268 PAW double counting = 61356.48948777 -59734.81273053 entropy T*S EENTRO = 0.00063789 eigenvalues EBANDS = -2566.62316079 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.37692993 eV energy without entropy = -417.37756782 energy(sigma->0) = -417.37714256 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2818 total energy-change (2. order) :-0.6523072E-04 (-0.1680204E-07) number of electron 674.0000010 magnetization -0.0088709 augmentation part 200.2191972 magnetization -0.0055974 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.004399 electrons x Angstroem Tr[quadrupol] -14318.431165 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction -0.365370 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69519E-03 rms(broyden)= 0.69445E-03 rms(prec ) = 0.71007E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2686 13.0794 10.3824 3.7557 2.3264 2.3264 1.5016 1.5016 1.8867 1.3231 1.3231 0.9375 0.7935 0.7935 0.7383 0.7383 0.5781 0.5781 0.5807 0.5807 0.0330 0.5465 0.4528 0.4528 0.3929 0.3690 0.3618 0.1749 0.1651 0.1677 0.1896 0.3353 0.3162 0.3008 0.2236 0.2895 0.2770 0.2662 0.2362 0.2439 0.2454 0.2473 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.28696706 Ewald energy TEWEN = 354355.17525806 -Hartree energ DENC = -404237.38944253 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.57454537 PAW double counting = 61356.53959946 -59734.86323440 entropy T*S EENTRO = 0.00063470 eigenvalues EBANDS = -2566.65195619 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.37699516 eV energy without entropy = -417.37762986 energy(sigma->0) = -417.37720673 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3604 total energy-change (2. order) :-0.1568938E-03 (-0.5833945E-07) number of electron 674.0000010 magnetization -0.0065345 augmentation part 200.2192062 magnetization -0.0033125 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.004333 electrons x Angstroem Tr[quadrupol] -14318.430139 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction -0.346999 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70100E-03 rms(broyden)= 0.70031E-03 rms(prec ) = 0.79571E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2682 13.0999 10.3711 3.8011 2.5160 2.5160 1.5142 1.5142 1.7950 1.5865 1.5330 0.9186 0.7849 0.7849 0.8095 0.5912 0.5912 0.6473 0.6473 0.6458 0.0329 0.5700 0.4679 0.4679 0.3942 0.3759 0.3616 0.1651 0.1677 0.1747 0.1896 0.3343 0.2144 0.3182 0.2998 0.2998 0.2286 0.2771 0.2676 0.2569 0.2476 0.2439 0.2424 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.30533804 Ewald energy TEWEN = 354355.17525806 -Hartree energ DENC = -404237.43159789 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.57454684 PAW double counting = 61356.52852783 -59734.85230668 entropy T*S EENTRO = 0.00063823 eigenvalues EBANDS = -2566.62818979 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.37715206 eV energy without entropy = -417.37779028 energy(sigma->0) = -417.37736480 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4286 total energy-change (2. order) :-0.1917732E-03 (-0.1123842E-06) number of electron 674.0000010 magnetization -0.0062802 augmentation part 200.2191489 magnetization -0.0036334 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.004184 electrons x Angstroem Tr[quadrupol] -14318.426922 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction -0.322561 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50511E-03 rms(broyden)= 0.50415E-03 rms(prec ) = 0.57765E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2677 13.1819 10.4305 3.8443 2.6234 2.6234 1.5298 1.5298 1.8502 1.8502 1.4533 0.8860 0.8860 0.7823 0.7823 0.7126 0.7126 0.6162 0.6162 0.5759 0.5759 0.0333 0.5557 0.4265 0.4265 0.3949 0.3657 0.3573 0.3349 0.1651 0.1677 0.1746 0.1897 0.1976 0.3141 0.3013 0.2908 0.2275 0.2769 0.2665 0.2506 0.2409 0.2438 0.2474 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.32977649 Ewald energy TEWEN = 354355.17525806 -Hartree energ DENC = -404237.44899952 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.57453895 PAW double counting = 61356.58036286 -59734.90444258 entropy T*S EENTRO = 0.00063572 eigenvalues EBANDS = -2566.63510712 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.37734383 eV energy without entropy = -417.37797955 energy(sigma->0) = -417.37755573 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3583 total energy-change (2. order) :-0.1730525E-03 (-0.5514435E-07) number of electron 674.0000010 magnetization -0.0050571 augmentation part 200.2191253 magnetization -0.0027046 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.004016 electrons x Angstroem Tr[quadrupol] -14318.423830 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.297595 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41121E-03 rms(broyden)= 0.41004E-03 rms(prec ) = 0.47104E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2843 13.3030 10.5400 4.2655 2.9521 2.6084 2.0819 1.5098 1.5098 1.7800 1.3781 1.0735 1.0010 0.8446 0.8446 0.8098 0.6833 0.6492 0.6492 0.5459 0.5459 0.0326 0.5587 0.4717 0.4500 0.4500 0.3976 0.3637 0.1652 0.1677 0.1745 0.1902 0.1938 0.3359 0.3292 0.3141 0.2983 0.2883 0.2276 0.2754 0.2663 0.2502 0.2411 0.2437 0.2474 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.35474264 Ewald energy TEWEN = 354355.17525806 -Hartree energ DENC = -404237.44794868 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.57441425 PAW double counting = 61356.56382791 -59734.88784778 entropy T*S EENTRO = 0.00063722 eigenvalues EBANDS = -2566.66123381 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.37751688 eV energy without entropy = -417.37815410 energy(sigma->0) = -417.37772929 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3169 total energy-change (2. order) :-0.1254044E-03 (-0.3352123E-07) number of electron 674.0000010 magnetization -0.0051201 augmentation part 200.2191044 magnetization -0.0032839 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.003930 electrons x Angstroem Tr[quadrupol] -14318.421406 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.279563 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32476E-03 rms(broyden)= 0.32328E-03 rms(prec ) = 0.34944E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1140 12.2103 4.1946 4.1946 2.6426 2.6426 1.7197 1.1655 1.1655 1.1518 1.1518 1.0534 0.7646 0.7646 0.0193 0.7171 0.7171 0.6801 0.5504 0.5504 0.5825 0.5825 0.5513 0.3942 0.3712 0.1651 0.1676 0.1886 0.1930 0.3308 0.3308 0.3151 0.2233 0.2298 0.3024 0.2886 0.2693 0.2737 0.2506 0.2464 0.2466 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.37277477 Ewald energy TEWEN = 354355.17525806 -Hartree energ DENC = -404237.45031767 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.57434698 PAW double counting = 61356.55163167 -59734.87562306 entropy T*S EENTRO = 0.00063566 eigenvalues EBANDS = -2566.67698200 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.37764229 eV energy without entropy = -417.37827794 energy(sigma->0) = -417.37785417 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2806 total energy-change (2. order) :-0.6700039E-04 (-0.2054264E-07) number of electron 674.0000010 magnetization -0.0027708 augmentation part 200.2190985 magnetization -0.0010729 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.003831 electrons x Angstroem Tr[quadrupol] -14318.421038 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.249639 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33590E-03 rms(broyden)= 0.33447E-03 rms(prec ) = 0.36049E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1362 12.2110 4.7733 4.7733 2.6448 2.4528 1.8490 1.1550 1.1550 1.1973 1.1973 1.0409 1.0409 0.7756 0.7756 0.0195 0.7503 0.6950 0.5937 0.5937 0.5584 0.5584 0.5521 0.4998 0.3942 0.3702 0.1650 0.1677 0.3298 0.3298 0.1878 0.1902 0.2064 0.3114 0.2283 0.2898 0.2766 0.2692 0.2619 0.2512 0.2441 0.2472 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.40269823 Ewald energy TEWEN = 354355.17525806 -Hartree energ DENC = -404237.46046670 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.57432078 PAW double counting = 61356.52269835 -59734.84650283 entropy T*S EENTRO = 0.00063517 eigenvalues EBANDS = -2566.69698365 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.37770929 eV energy without entropy = -417.37834446 energy(sigma->0) = -417.37792101 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3337 total energy-change (2. order) :-0.7836156E-04 (-0.4366845E-07) number of electron 674.0000010 magnetization -0.0027353 augmentation part 200.2190847 magnetization -0.0016970 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.003766 electrons x Angstroem Tr[quadrupol] -14318.419722 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.222925 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20827E-03 rms(broyden)= 0.20596E-03 rms(prec ) = 0.22211E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1756 12.2295 5.3841 5.3841 3.0309 2.3935 2.2577 1.1812 1.1812 1.4812 1.1775 1.0515 1.0515 0.7548 0.7548 0.7997 0.7089 0.6331 0.6331 0.0197 0.5855 0.5402 0.5085 0.5085 0.4329 0.3943 0.3698 0.1676 0.1649 0.1817 0.1890 0.1985 0.3326 0.3216 0.3110 0.2906 0.2286 0.2758 0.2692 0.2564 0.2507 0.2439 0.2472 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.42941251 Ewald energy TEWEN = 354355.17525806 -Hartree energ DENC = -404237.47245509 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.57431996 PAW double counting = 61356.53748411 -59734.86132124 entropy T*S EENTRO = 0.00063416 eigenvalues EBANDS = -2566.71175342 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.37778765 eV energy without entropy = -417.37842181 energy(sigma->0) = -417.37799903 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3798 total energy-change (2. order) :-0.8018216E-04 (-0.8290837E-07) number of electron 674.0000010 magnetization -0.0018825 augmentation part 200.2190926 magnetization -0.0010051 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.003492 electrons x Angstroem Tr[quadrupol] -14318.422174 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.102522 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18750E-03 rms(broyden)= 0.18492E-03 rms(prec ) = 0.21179E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1856 12.3367 5.6957 5.6957 3.1034 2.3739 2.3739 1.2196 1.2196 1.5030 1.1888 1.0317 1.0317 0.8916 0.6926 0.6926 0.7258 0.7258 0.7031 0.0201 0.6358 0.4883 0.4883 0.5427 0.5149 0.3980 0.3883 0.3668 0.1652 0.1675 0.1782 0.1893 0.1994 0.3325 0.3230 0.3120 0.2285 0.2918 0.2692 0.2764 0.2563 0.2506 0.2439 0.2472 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.54981544 Ewald energy TEWEN = 354355.17525806 -Hartree energ DENC = -404237.45696264 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.57417372 PAW double counting = 61356.53625560 -59734.86005617 entropy T*S EENTRO = 0.00063396 eigenvalues EBANDS = -2566.84761912 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.37786783 eV energy without entropy = -417.37850179 energy(sigma->0) = -417.37807915 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2852 total energy-change (2. order) :-0.2095247E-04 (-0.2116749E-07) number of electron 674.0000010 magnetization -0.0016721 augmentation part 200.2190824 magnetization -0.0010837 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.003585 electrons x Angstroem Tr[quadrupol] -14318.422977 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.073160 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13407E-03 rms(broyden)= 0.13044E-03 rms(prec ) = 0.15701E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2028 12.4016 6.9128 5.4317 3.1922 2.3662 2.3662 1.2312 1.2312 1.4803 1.2780 1.1820 0.9888 0.9888 0.6828 0.6828 0.6897 0.6897 0.7299 0.7299 0.6577 0.0206 0.5462 0.4897 0.4897 0.4298 0.3931 0.3841 0.3563 0.1649 0.1675 0.1778 0.1915 0.1893 0.3302 0.3178 0.3078 0.2273 0.2859 0.2747 0.2688 0.2547 0.2503 0.2440 0.2470 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.57917765 Ewald energy TEWEN = 354355.17525806 -Hartree energ DENC = -404237.45474668 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.57415466 PAW double counting = 61356.53911905 -59734.86288555 entropy T*S EENTRO = 0.00063275 eigenvalues EBANDS = -2566.87923203 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.37788878 eV energy without entropy = -417.37852153 energy(sigma->0) = -417.37809970 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2762 total energy-change (2. order) :-0.1621113E-04 (-0.2010160E-07) number of electron 674.0000010 magnetization -0.0005281 augmentation part 200.2190786 magnetization -0.0000369 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.003670 electrons x Angstroem Tr[quadrupol] -14318.423028 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.063933 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14710E-03 rms(broyden)= 0.14380E-03 rms(prec ) = 0.19908E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2735 12.2156 7.4698 6.7175 3.0110 2.5164 1.9498 1.5586 1.5133 1.0431 1.0355 0.9356 0.8171 0.7191 0.6651 0.6651 0.5784 0.5784 0.6269 0.0201 0.5079 0.4272 0.4272 0.4060 0.3899 0.3747 0.1655 0.1676 0.1822 0.1998 0.3361 0.2275 0.2343 0.3213 0.3092 0.2457 0.2546 0.2662 0.2796 0.2897 0.2897 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.58840412 Ewald energy TEWEN = 354355.17525806 -Hartree energ DENC = -404237.45273950 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.57413810 PAW double counting = 61356.54009705 -59734.86382479 entropy T*S EENTRO = 0.00063239 eigenvalues EBANDS = -2566.89050372 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.37790499 eV energy without entropy = -417.37853739 energy(sigma->0) = -417.37811579 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2622 total energy-change (2. order) :-0.8676419E-05 (-0.1511928E-07) number of electron 674.0000010 magnetization -0.0005281 augmentation part 200.2190786 magnetization -0.0000369 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.003752 electrons x Angstroem Tr[quadrupol] -14318.422844 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.065365 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.58697270 Ewald energy TEWEN = 354355.17525806 -Hartree energ DENC = -404237.45874803 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.57417285 PAW double counting = 61356.53752547 -59734.86115918 entropy T*S EENTRO = 0.00063272 eigenvalues EBANDS = -2566.88320156 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.37791367 eV energy without entropy = -417.37854639 energy(sigma->0) = -417.37812458 -------------------------------------------------------------------------------------------------------- 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 -73.9123 2 -73.9032 3 -73.9102 4 -73.9249 5 -73.9098 6 -73.9129 7 -73.9113 8 -73.9084 9 -73.9319 10 -73.9033 11 -73.9150 12 -73.9041 13 -73.9231 14 -73.9202 15 -73.9179 16 -73.9049 17 -74.4287 18 -74.4401 19 -74.4153 20 -74.4253 21 -74.4277 22 -74.4338 23 -74.4199 24 -74.4399 25 -74.4222 26 -74.4249 27 -74.4349 28 -74.4296 29 -74.4392 30 -74.4389 31 -74.4397 32 -74.4284 33 -74.4424 34 -74.4276 35 -74.4510 36 -74.4324 37 -74.4320 38 -74.4180 39 -74.4303 40 -74.4372 41 -74.4190 42 -74.4210 43 -74.4287 44 -74.4193 45 -74.4128 46 -74.4288 47 -74.4622 48 -74.4220 49 -73.9161 50 -73.9190 51 -73.9625 52 -73.9304 53 -74.0537 54 -73.8785 55 -73.9333 56 -73.9242 57 -73.9310 58 -73.9150 59 -73.9174 60 -73.9064 61 -73.9219 62 -73.9561 63 -73.8832 64 -73.9206 65 -40.3382 66 -39.6047 67 -39.5178 68 -40.2900 69 -76.4740 70 -76.5847 71 -76.6849 72 -75.7623 73 -94.9963 E-fermi : -0.2655 XC(G=0): -5.1256 alpha+bet : -5.3839 Fermi energy: -0.2654622985 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.0976 1.00000 2 -21.0534 1.00000 3 -20.5775 1.00000 4 -20.2647 1.00000 5 -12.4707 1.00000 6 -9.8596 1.00000 7 -9.5345 1.00000 8 -8.8326 1.00000 9 -8.5042 1.00000 10 -8.0256 1.00000 11 -8.0207 1.00000 12 -8.0199 1.00000 13 -8.0167 1.00000 14 -8.0139 1.00000 15 -8.0086 1.00000 16 -7.4428 1.00000 17 -7.3426 1.00000 18 -7.2323 1.00000 19 -7.0912 1.00000 20 -7.0900 1.00000 21 -7.0841 1.00000 22 -6.9729 1.00000 23 -6.9473 1.00000 24 -6.9448 1.00000 25 -6.9405 1.00000 26 -6.9332 1.00000 27 -6.9285 1.00000 28 -6.9277 1.00000 29 -6.9246 1.00000 30 -6.9157 1.00000 31 -6.7577 1.00000 32 -6.4873 1.00000 33 -6.4839 1.00000 34 -6.4830 1.00000 35 -6.3016 1.00000 36 -6.1881 1.00000 37 -6.1869 1.00000 38 -6.1857 1.00000 39 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7.4006 0.00000 446 7.4300 0.00000 447 7.4636 0.00000 448 7.5104 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -23.0976 1.00000 2 -21.0533 1.00000 3 -20.5774 1.00000 4 -20.2646 1.00000 5 -12.4707 1.00000 6 -9.6197 1.00000 7 -9.5309 1.00000 8 -8.9350 1.00000 9 -8.8320 1.00000 10 -8.3245 1.00000 11 -8.3223 1.00000 12 -8.2649 1.00000 13 -7.6334 1.00000 14 -7.4366 1.00000 15 -7.4312 1.00000 16 -7.3252 1.00000 17 -7.3018 1.00000 18 -7.1273 1.00000 19 -7.1071 1.00000 20 -7.0973 1.00000 21 -7.0915 1.00000 22 -7.0649 1.00000 23 -6.9197 1.00000 24 -6.9147 1.00000 25 -6.8626 1.00000 26 -6.7796 1.00000 27 -6.7595 1.00000 28 -6.7536 1.00000 29 -6.7235 1.00000 30 -6.6933 1.00000 31 -6.6908 1.00000 32 -6.5971 1.00000 33 -6.5912 1.00000 34 -6.5653 1.00000 35 -6.4841 1.00000 36 -6.4785 1.00000 37 -6.4705 1.00000 38 -6.3739 1.00000 39 -6.3610 1.00000 40 -6.3589 1.00000 41 -6.3358 1.00000 42 -6.3296 1.00000 43 -6.2553 1.00000 44 -6.2249 1.00000 45 -6.2151 1.00000 46 -6.1894 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0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | Specifying the vdW parameters | | VDW_A1 = 0.429 | | VDW_A2 = 4.441 | | VDW_S8 = 0.787 | | in the INCAR file will overwrite the defaults for pbe. Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.72794 E6 (eV) : -19.9510 E8 (eV) : -17.7769 % 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 389786.68664389428.78425************ -252.63385 -212.96122 -8.13890 Hartree400076.67937399769.19345************ -186.04068 -182.98004 17.76136 E(xc) -2991.04038 -2991.09835 -3009.05191 -0.25662 -0.15670 -0.11730 Local ************************808323.50566 424.12427 399.38514 -12.83788 n-local 306.36851 300.65549 240.30845 1.22380 2.90433 1.94221 augment 3336.89930 3339.04953 3449.08565 0.22080 -1.71974 -0.76246 Kinetic 9878.09209 9868.81044 10132.44802 12.75936 -3.13157 2.87236 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -39.70686 -39.63406 -26.80867 0.02284 0.01885 -0.01435 ------------------------------------------------------------------------------------- Total -68.64415 -67.34381 -5.82573 -0.58007 1.35906 0.70502 in kB -35.56158 -34.88793 -3.01806 -0.30051 0.70407 0.36524 external pressure = -24.49 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086898730 0.000000000 0.000000000 0.090196549 -0.052074996 0.000000000 5.543448940 9.601536190 0.000000000 0.000000000 0.104150001 0.000000000 0.000000000 0.000000000 29.052412550 0.000000000 0.000000000 0.034420549 length of 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-.176E+02 -.106E-04 -.520E-04 0.954E-03 ----------------------------------------------------------------------------------------------- -.370E+02 -.135E+02 0.127E+02 -.711E-12 0.199E-12 -.318E-11 0.370E+02 0.135E+02 -.124E+02 0.151E-03 -.350E-03 -.230E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 10.99748 6.36523 0.02325 0.005047 -0.000764 -0.002435 9.61479 8.76659 0.01846 0.005603 -0.000345 0.008848 8.22919 6.36678 0.02933 0.001626 -0.004285 -0.008635 6.84164 8.76565 0.03689 -0.001785 0.002889 -0.003243 12.38136 3.96414 0.02370 0.003704 -0.005185 -0.012232 10.99960 1.56137 0.03333 0.000983 0.002324 0.000925 9.61431 3.96482 0.02967 0.002830 -0.002719 -0.006067 2.68382 1.56247 0.01745 -0.004011 0.006383 -0.007581 15.15736 8.76606 0.04138 0.002654 0.000449 -0.002079 13.76861 6.36790 0.02144 0.002221 -0.001639 -0.002217 12.38303 8.76633 0.02594 0.002995 0.000265 0.007627 5.45682 6.36659 0.02676 -0.001497 -0.001344 -0.012252 8.22783 1.56298 0.03004 0.000562 -0.000364 0.002494 6.84466 3.96359 0.02878 -0.000725 0.001920 -0.013255 5.45652 1.56204 0.02475 0.004256 0.002721 -0.003808 4.06968 3.96385 0.01683 -0.000330 0.001033 -0.017439 12.38286 7.16013 2.31951 0.000874 -0.006207 0.004926 10.99695 4.75522 2.32528 -0.005541 -0.003713 -0.003165 9.61370 7.16253 2.32024 -0.005983 -0.001951 0.004701 13.76631 4.75777 2.30451 0.014326 0.002455 0.008073 10.99873 9.55941 2.32535 -0.002472 -0.005686 0.007964 4.06770 2.35581 2.31026 -0.002940 -0.001155 -0.004492 8.23002 9.56064 2.31968 -0.007265 -0.004993 0.008726 12.38230 2.35057 2.32051 -0.002511 -0.003892 0.000740 8.22757 4.75885 2.32442 -0.009496 0.001493 0.000584 6.83842 7.15734 2.32953 -0.001352 -0.003098 0.013283 5.45374 4.75551 2.31099 -0.001908 0.008192 0.017248 15.15734 7.15706 2.32759 0.004768 -0.012066 0.011361 9.61524 2.35182 2.32806 -0.000108 -0.002850 0.004175 13.76891 9.55797 2.33111 0.000936 -0.001827 0.004418 6.84262 2.35576 2.32415 -0.003775 -0.001121 -0.004037 16.54247 9.54659 2.34638 0.000677 -0.006542 0.005613 5.45519 3.14118 4.56533 0.007672 0.015383 -0.010647 4.06132 5.54469 4.55592 0.013771 -0.004713 0.006898 2.66521 3.14302 4.55856 0.021484 0.005018 -0.012452 12.37587 5.54599 4.56982 0.000121 -0.005974 -0.026497 6.84422 0.75237 4.58936 -0.001221 -0.008116 -0.025734 10.99661 7.95142 4.58471 -0.001992 -0.007452 -0.024254 4.06615 0.75274 4.58165 -0.011624 -0.012096 -0.028709 13.76847 7.95807 4.58268 -0.005302 -0.015788 -0.014239 9.61376 5.54670 4.58006 -0.015409 -0.007714 -0.017605 8.23867 3.14575 4.58279 -0.018774 0.007602 -0.023410 6.83530 5.54583 4.57366 -0.009330 -0.004677 0.013672 10.99295 3.14167 4.59195 -0.019261 0.009685 -0.022740 8.22571 7.96059 4.57770 -0.005626 -0.024400 -0.007086 1.28980 0.74456 4.59075 -0.000766 -0.017260 -0.021256 5.45407 7.93190 4.62108 -0.001060 -0.017637 -0.009675 9.61437 0.74405 4.59861 -0.003172 -0.005191 -0.022862 6.84751 3.91746 6.85562 0.000096 0.001289 0.061656 5.44991 1.53323 6.88231 0.006088 -0.001001 -0.014173 4.03951 3.90916 6.81080 0.017290 -0.009935 0.042343 8.22567 1.53699 6.89819 -0.009630 -0.000342 -0.001517 5.44547 6.31786 6.88857 -0.010265 -0.012538 0.081635 15.14518 8.74393 6.90060 -0.006494 0.000230 -0.002244 13.74264 6.34586 6.83659 -0.002373 -0.014364 0.031586 12.37695 8.74681 6.88799 -0.006340 -0.006238 -0.006098 2.66940 1.53293 6.88020 0.001982 -0.010280 -0.008777 12.36735 3.93992 6.87787 -0.004500 -0.006913 -0.009086 10.99055 1.54026 6.89907 -0.010362 -0.005782 -0.009576 9.60910 3.94003 6.90810 -0.010998 -0.010071 0.001618 9.60867 8.74518 6.88442 -0.017255 -0.025380 -0.016685 8.23296 6.34857 6.84646 -0.021529 -0.045233 0.095020 6.83973 8.74595 6.89809 0.008956 -0.015710 -0.020625 10.99112 6.34529 6.88471 -0.010063 -0.015405 -0.028124 8.42523 3.37379 9.52162 0.091220 -0.386824 -0.119044 8.11481 5.32015 8.88879 -0.166066 -0.107281 0.885833 5.47722 4.88995 9.65070 0.041862 0.038597 0.155162 4.78606 6.28233 9.65732 -0.084128 0.119437 0.125143 8.02884 5.63311 9.87247 0.131986 0.382598 0.369451 4.86326 5.47074 9.12603 0.012609 0.199564 -0.028936 8.53573 3.30390 10.50171 -0.065149 0.210902 0.340909 6.30882 4.31937 11.14053 0.866664 0.212488 0.106536 7.76802 4.61564 11.14872 -0.705476 -0.356858 -1.794183 ----------------------------------------------------------------------------------- total drift: -0.000384 -0.000177 -0.006439 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.1058565266 eV energy without entropy= -455.1064892437 energy(sigma->0) = -455.10606743 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.213 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 7.791 10 0.374 0.213 7.203 7.791 11 0.375 0.214 7.202 7.791 12 0.375 0.213 7.203 7.791 13 0.376 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 0.273 7.197 7.835 22 0.365 0.273 7.197 7.836 23 0.365 0.273 7.198 7.836 24 0.366 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 7.197 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 7.840 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 0.274 7.197 7.837 44 0.365 0.273 7.199 7.837 45 0.365 0.272 7.201 7.838 46 0.365 0.273 7.197 7.836 47 0.365 0.274 7.190 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 7.212 7.799 52 0.376 0.216 7.201 7.794 53 0.355 0.220 7.192 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 7.204 7.793 59 0.375 0.214 7.201 7.791 60 0.376 0.217 7.207 7.799 61 0.375 0.215 7.202 7.792 62 0.380 0.223 7.212 7.814 63 0.373 0.211 7.207 7.791 64 0.375 0.215 7.203 7.792 65 1.151 0.629 0.347 2.126 66 1.085 0.611 0.300 1.996 67 1.137 0.666 0.341 2.144 68 1.179 0.626 0.354 2.159 69 0.150 0.633 0.000 0.783 70 0.147 0.640 0.000 0.787 71 0.151 0.632 0.000 0.783 72 0.153 0.625 0.000 0.779 73 0.523 0.663 0.093 1.279 -------------------------------------------------- tot 29.35 21.33 462.27 512.95 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): 6276.133 User time (sec): 4892.629 System time (sec): 1383.505 Elapsed time (sec): 6287.665 Maximum memory used (kb): 216392. Average memory used (kb): N/A Minor page faults: 523533 Major page faults: 5 Voluntary context switches: 3491