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 16:26:38 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.660 0.663 0.001- 3 2.77 7 2.77 2 2.77 10 2.77 5 2.77 11 2.77 17 2.80 19 2.80 18 2.81 2 0.411 0.913 0.001- 11 2.77 15 2.77 8 2.77 1 2.77 3 2.77 4 2.77 23 2.80 21 2.80 19 2.81 3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 12 2.77 7 2.77 14 2.77 19 2.79 26 2.80 25 2.80 4 0.161 0.913 0.001- 6 2.77 8 2.77 12 2.77 9 2.77 3 2.77 2 2.77 23 2.79 26 2.80 32 2.80 5 0.910 0.413 0.001- 7 2.77 1 2.77 6 2.77 8 2.77 16 2.78 10 2.78 20 2.78 18 2.80 24 2.81 6 0.911 0.163 0.001- 9 2.77 4 2.77 8 2.77 13 2.77 5 2.77 7 2.77 24 2.79 29 2.79 32 2.82 7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 3 2.77 13 2.77 6 2.77 18 2.79 25 2.80 29 2.81 8 0.161 0.163 0.001- 4 2.77 2 2.77 6 2.77 16 2.77 15 2.77 5 2.77 22 2.79 24 2.80 23 2.81 9 0.911 0.913 0.001- 6 2.77 13 2.77 12 2.77 10 2.77 4 2.77 11 2.77 30 2.79 28 2.80 32 2.80 10 0.910 0.663 0.001- 11 2.77 1 2.77 9 2.77 12 2.77 5 2.78 16 2.78 20 2.79 17 2.80 28 2.81 11 0.660 0.913 0.001- 15 2.77 2 2.77 10 2.77 13 2.77 1 2.77 9 2.77 21 2.80 17 2.80 30 2.80 12 0.161 0.663 0.001- 4 2.77 9 2.77 3 2.77 16 2.77 10 2.77 14 2.78 27 2.80 26 2.80 28 2.80 13 0.661 0.163 0.001- 9 2.77 14 2.77 11 2.77 15 2.77 6 2.77 7 2.77 31 2.79 29 2.80 30 2.81 14 0.411 0.413 0.001- 7 2.77 13 2.77 3 2.77 15 2.77 16 2.78 12 2.78 27 2.79 25 2.80 31 2.80 15 0.411 0.163 0.001- 11 2.77 2 2.77 13 2.77 8 2.77 16 2.77 14 2.77 22 2.79 31 2.80 21 2.80 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 20 2.77 25 2.77 29 2.77 24 2.77 17 2.78 19 2.78 44 2.78 7 2.79 5 2.80 1 2.81 19 0.494 0.746 0.080- 45 2.77 21 2.77 38 2.77 17 2.77 23 2.77 25 2.77 26 2.78 18 2.78 41 2.78 3 2.79 1 2.80 2 2.81 20 0.994 0.495 0.079- 34 2.76 18 2.77 17 2.77 36 2.77 35 2.77 28 2.77 22 2.77 27 2.77 24 2.78 5 2.78 16 2.79 10 2.79 21 0.494 0.996 0.080- 39 2.77 19 2.77 23 2.77 31 2.77 30 2.77 17 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 0.079- 33 2.76 35 2.76 23 2.77 21 2.77 27 2.77 24 2.77 20 2.77 31 2.78 39 2.78 15 2.79 8 2.79 16 2.80 23 0.244 0.996 0.080- 39 2.77 22 2.77 24 2.77 45 2.77 21 2.77 19 2.77 32 2.77 26 2.78 46 2.78 4 2.79 2 2.80 8 2.81 24 0.994 0.245 0.080- 35 2.74 23 2.77 29 2.77 22 2.77 18 2.77 32 2.78 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 0.079- 34 2.76 43 2.77 22 2.77 28 2.77 31 2.77 26 2.77 33 2.77 20 2.77 25 2.77 14 2.79 16 2.79 12 2.80 28 0.994 0.745 0.080- 34 2.75 32 2.76 40 2.77 26 2.77 27 2.77 30 2.77 20 2.77 17 2.77 47 2.79 9 2.80 12 2.80 10 2.81 29 0.745 0.245 0.080- 42 2.76 44 2.77 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 29 2.77 31 2.77 17 2.77 21 2.77 28 2.77 48 2.77 32 2.77 9 2.79 11 2.80 13 2.81 31 0.495 0.245 0.080- 33 2.75 30 2.77 42 2.77 21 2.77 27 2.77 29 2.77 25 2.77 22 2.78 37 2.78 13 2.79 15 2.80 14 2.80 32 0.995 0.994 0.081- 46 2.75 26 2.76 28 2.76 48 2.76 30 2.77 23 2.77 24 2.78 29 2.78 47 2.79 9 2.80 4 2.80 6 2.82 33 0.328 0.327 0.157- 31 2.75 22 2.76 39 2.76 37 2.76 51 2.76 43 2.77 27 2.77 34 2.78 42 2.78 35 2.79 49 2.79 50 2.82 34 0.078 0.577 0.157- 28 2.75 20 2.76 27 2.76 47 2.76 36 2.77 43 2.77 35 2.78 33 2.78 40 2.78 51 2.79 55 2.80 53 2.82 35 0.077 0.327 0.157- 24 2.74 51 2.75 44 2.76 22 2.76 46 2.77 36 2.77 39 2.77 20 2.77 34 2.78 33 2.79 58 2.82 57 2.82 36 0.828 0.578 0.157- 18 2.75 41 2.76 55 2.77 35 2.77 17 2.77 34 2.77 20 2.77 38 2.77 44 2.77 40 2.78 58 2.81 64 2.81 37 0.578 0.078 0.158- 33 2.76 30 2.76 40 2.77 42 2.77 48 2.77 21 2.77 38 2.78 31 2.78 39 2.78 50 2.79 52 2.80 56 2.80 38 0.578 0.828 0.158- 19 2.77 45 2.77 17 2.77 40 2.77 36 2.77 21 2.77 41 2.77 39 2.77 37 2.78 56 2.80 61 2.80 64 2.80 39 0.328 0.078 0.158- 33 2.76 45 2.76 23 2.77 21 2.77 35 2.77 38 2.77 46 2.78 37 2.78 22 2.78 50 2.80 57 2.80 61 2.81 40 0.827 0.829 0.158- 48 2.76 30 2.76 37 2.77 28 2.77 17 2.77 55 2.77 38 2.77 47 2.77 34 2.78 36 2.78 56 2.81 54 2.81 41 0.578 0.578 0.158- 18 2.76 25 2.76 36 2.76 42 2.77 62 2.77 44 2.77 38 2.77 19 2.78 43 2.78 45 2.78 64 2.80 60 2.83 42 0.579 0.328 0.158- 44 2.76 29 2.76 41 2.77 48 2.77 31 2.77 37 2.77 49 2.77 25 2.78 43 2.78 33 2.78 60 2.81 52 2.82 43 0.328 0.578 0.157- 47 2.76 25 2.76 26 2.76 27 2.77 33 2.77 34 2.77 41 2.78 42 2.78 62 2.79 45 2.79 49 2.80 53 2.81 44 0.828 0.327 0.158- 42 2.76 35 2.76 29 2.77 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 48 2.76 45 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- 46 2.76 32 2.76 40 2.76 44 2.77 42 2.77 37 2.77 30 2.77 47 2.78 29 2.78 59 2.80 52 2.80 54 2.80 49 0.414 0.408 0.236- 52 2.75 60 2.76 50 2.76 66 2.77 42 2.77 53 2.78 33 2.79 62 2.80 43 2.80 51 2.81 50 0.412 0.160 0.237- 56 2.76 61 2.76 51 2.76 49 2.76 52 2.78 57 2.78 37 2.79 39 2.80 33 2.82 51 0.161 0.407 0.234- 57 2.74 35 2.75 58 2.76 50 2.76 33 2.76 34 2.79 53 2.79 55 2.80 49 2.81 52 0.662 0.160 0.237- 49 2.75 54 2.76 59 2.77 56 2.77 60 2.77 50 2.78 48 2.80 37 2.80 42 2.82 53 0.162 0.658 0.237- 49 2.78 47 2.78 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 58 2.77 40 2.77 54 2.78 53 2.79 34 2.80 51 2.80 56 0.661 0.911 0.237- 50 2.76 55 2.76 52 2.77 54 2.77 61 2.77 64 2.77 38 2.80 37 2.80 40 2.81 57 0.161 0.160 0.237- 51 2.74 63 2.76 59 2.77 61 2.77 58 2.78 50 2.78 46 2.79 39 2.80 35 2.82 58 0.910 0.410 0.237- 60 2.76 51 2.76 59 2.77 55 2.77 64 2.77 57 2.78 44 2.78 36 2.81 35 2.82 59 0.911 0.160 0.237- 52 2.77 57 2.77 58 2.77 60 2.77 54 2.77 63 2.77 48 2.80 46 2.81 44 2.81 60 0.662 0.410 0.238- 58 2.76 49 2.76 59 2.77 52 2.77 62 2.77 64 2.77 44 2.81 42 2.81 41 2.83 61 0.411 0.911 0.237- 50 2.76 62 2.76 57 2.77 63 2.77 56 2.77 64 2.77 38 2.80 45 2.80 39 2.81 62 0.412 0.661 0.236- 66 2.29 64 2.76 61 2.76 41 2.77 63 2.77 60 2.77 45 2.78 43 2.79 53 2.79 49 2.80 63 0.162 0.911 0.237- 57 2.76 61 2.77 59 2.77 62 2.77 54 2.78 47 2.79 53 2.80 46 2.81 45 2.81 64 0.661 0.661 0.237- 55 2.75 62 2.76 61 2.77 58 2.77 56 2.77 60 2.77 41 2.80 38 2.80 36 2.81 65 0.584 0.352 0.327- 71 1.01 66 2.06 66 0.455 0.553 0.306- 69 1.05 65 2.06 62 2.29 49 2.77 67 0.239 0.510 0.332- 70 1.00 68 1.55 68 0.104 0.654 0.333- 70 0.97 67 1.55 69 0.431 0.586 0.340- 66 1.05 70 0.153 0.570 0.314- 68 0.97 67 1.00 71 0.597 0.345 0.362- 65 1.01 72 0.345 0.450 0.384- 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) 0.660488170 0.662964310 0.000782000 0.410738960 0.913051750 0.000630140 0.410719930 0.663115550 0.000988640 0.160642120 0.912964230 0.001265650 0.910340670 0.412882350 0.000789410 0.910824030 0.162632060 0.001145110 0.660739250 0.412941980 0.001011770 0.160726740 0.162749210 0.000592150 0.910660910 0.913003310 0.001416880 0.910291420 0.663240670 0.000713620 0.660418020 0.913032750 0.000883170 0.160652340 0.663108640 0.000890430 0.660758830 0.162792790 0.001029930 0.410982650 0.412824630 0.000955970 0.410851310 0.162704620 0.000831680 0.160664280 0.412861260 0.000532030 0.744064430 0.745716040 0.079824690 0.744347650 0.495217040 0.080010570 0.494177930 0.745966550 0.079839360 0.993946380 0.495492060 0.079286460 0.494276210 0.995622850 0.080030970 0.244213720 0.245363590 0.079483500 0.244447660 0.995779260 0.079825220 0.994464220 0.244808550 0.079862870 0.494307070 0.495613760 0.079967410 0.244096960 0.745439170 0.080147540 0.244271330 0.495255280 0.079495960 0.994455390 0.745395490 0.080094460 0.744834830 0.244909610 0.080131170 0.744214720 0.995440610 0.080236790 0.494519470 0.245339840 0.079975040 0.994949050 0.994274470 0.080760180 0.328454630 0.327126590 0.157114470 0.077629060 0.577470650 0.156818450 0.076773120 0.327348800 0.156899020 0.827518010 0.577596180 0.157279750 0.578174720 0.078320810 0.157970600 0.577802910 0.828122280 0.157809700 0.327567240 0.078389800 0.157692220 0.827494290 0.828783560 0.157740010 0.578298530 0.577682270 0.157606330 0.579265780 0.327615100 0.157710330 0.327685660 0.577630460 0.157411880 0.828007580 0.327142300 0.158045750 0.327397700 0.829092950 0.157550170 0.077561490 0.077544370 0.158023040 0.078927470 0.826053980 0.159057610 0.828484800 0.077423610 0.158302110 0.413557860 0.408076370 0.235928780 0.411712470 0.159715630 0.236859820 0.160839620 0.407214810 0.234448630 0.661878730 0.160045190 0.237405420 0.162111640 0.658009280 0.237163850 0.910771300 0.910603640 0.237510210 0.909186230 0.660846620 0.235321840 0.660922040 0.910932020 0.237082600 0.160942180 0.159703310 0.236800010 0.910370380 0.410321120 0.236698150 0.911113260 0.160387560 0.237476100 0.661522950 0.410366690 0.237689300 0.411243620 0.910806390 0.236943610 0.411980180 0.661153120 0.235623840 0.161514090 0.910807360 0.237413950 0.660976600 0.660857300 0.236936220 0.583603440 0.351640280 0.327418310 0.455412980 0.553233010 0.305741220 0.239168610 0.509821270 0.332452190 0.103767520 0.654189190 0.332685610 0.431042930 0.586309450 0.340080900 0.153380540 0.570125100 0.314373980 0.596994450 0.344877670 0.361956580 0.345326420 0.449707050 0.383749530 0.459694510 0.480722010 0.383558530 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) 0.66048817 0.66296431 0.00078200 0.41073896 0.91305175 0.00063014 0.41071993 0.66311555 0.00098864 0.16064212 0.91296423 0.00126565 0.91034067 0.41288235 0.00078941 0.91082403 0.16263206 0.00114511 0.66073925 0.41294198 0.00101177 0.16072674 0.16274921 0.00059215 0.91066091 0.91300331 0.00141688 0.91029142 0.66324067 0.00071362 0.66041802 0.91303275 0.00088317 0.16065234 0.66310864 0.00089043 0.66075883 0.16279279 0.00102993 0.41098265 0.41282463 0.00095597 0.41085131 0.16270462 0.00083168 0.16066428 0.41286126 0.00053203 0.74406443 0.74571604 0.07982469 0.74434765 0.49521704 0.08001057 0.49417793 0.74596655 0.07983936 0.99394638 0.49549206 0.07928646 0.49427621 0.99562285 0.08003097 0.24421372 0.24536359 0.07948350 0.24444766 0.99577926 0.07982522 0.99446422 0.24480855 0.07986287 0.49430707 0.49561376 0.07996741 0.24409696 0.74543917 0.08014754 0.24427133 0.49525528 0.07949596 0.99445539 0.74539549 0.08009446 0.74483483 0.24490961 0.08013117 0.74421472 0.99544061 0.08023679 0.49451947 0.24533984 0.07997504 0.99494905 0.99427447 0.08076018 0.32845463 0.32712659 0.15711447 0.07762906 0.57747065 0.15681845 0.07677312 0.32734880 0.15689902 0.82751801 0.57759618 0.15727975 0.57817472 0.07832081 0.15797060 0.57780291 0.82812228 0.15780970 0.32756724 0.07838980 0.15769222 0.82749429 0.82878356 0.15774001 0.57829853 0.57768227 0.15760633 0.57926578 0.32761510 0.15771033 0.32768566 0.57763046 0.15741188 0.82800758 0.32714230 0.15804575 0.32739770 0.82909295 0.15755017 0.07756149 0.07754437 0.15802304 0.07892747 0.82605398 0.15905761 0.82848480 0.07742361 0.15830211 0.41355786 0.40807637 0.23592878 0.41171247 0.15971563 0.23685982 0.16083962 0.40721481 0.23444863 0.66187873 0.16004519 0.23740542 0.16211164 0.65800928 0.23716385 0.91077130 0.91060364 0.23751021 0.90918623 0.66084662 0.23532184 0.66092204 0.91093202 0.23708260 0.16094218 0.15970331 0.23680001 0.91037038 0.41032112 0.23669815 0.91111326 0.16038756 0.23747610 0.66152295 0.41036669 0.23768930 0.41124362 0.91080639 0.23694361 0.41198018 0.66115312 0.23562384 0.16151409 0.91080736 0.23741395 0.66097660 0.66085730 0.23693622 0.58360344 0.35164028 0.32741831 0.45541298 0.55323301 0.30574122 0.23916861 0.50982127 0.33245219 0.10376752 0.65418919 0.33268561 0.43104293 0.58630945 0.34008090 0.15338054 0.57012510 0.31437398 0.59699445 0.34487767 0.36195658 0.34532642 0.44970705 0.38374953 0.45969451 0.48072201 0.38355853 position of ions in cartesian coordinates (Angst): 10.99787425 6.36547582 0.02271899 9.61527701 8.76669942 0.01830709 8.22955746 6.36692795 0.02872238 6.84199351 8.76585909 0.03677019 12.38164704 3.96430483 0.02293426 10.99975630 1.56151761 0.03326821 9.61467193 3.96487737 0.02939436 2.68415303 1.56264243 0.01720339 15.15759252 8.76623432 0.04116378 13.76894958 6.36812930 0.02073238 12.38333814 8.76651699 0.02565822 5.45704511 6.36686160 0.02586914 8.22819975 1.56306086 0.02992195 6.84499528 3.96375063 0.02777323 5.45701162 1.56221430 0.02416231 4.06994392 3.96410233 0.01545676 12.38320578 7.16001955 2.31909983 10.99771739 4.75484433 2.32450009 9.61412815 7.16242483 2.31952602 13.76651779 4.75748495 2.30346295 10.99917472 9.55950883 2.32509276 4.06773332 2.35586739 2.30918743 8.23021793 9.56101060 2.31911522 12.38260779 2.35053815 2.32020905 8.22774200 4.75865345 2.32324619 6.83858225 7.15736117 2.32847940 5.45363386 4.75521149 2.30954943 15.15748804 7.15694177 2.32693729 9.61555225 2.35150848 2.32800381 13.76920743 9.55775904 2.33107232 6.84271616 2.35563935 2.32346786 16.54260912 9.54656231 2.34627807 5.45495277 3.14091779 4.56455440 4.06184459 5.54460534 4.55595430 2.66581716 3.14305135 4.55829506 12.37648331 5.54581063 4.56935618 6.84433198 0.75200009 4.58942704 10.99669592 7.95124604 4.58475251 4.06625467 0.75266250 4.58133943 13.76866474 7.95759535 4.58272785 9.61388941 5.54663722 4.57884412 8.23837862 3.14560824 4.58186557 6.83508269 5.54613977 4.57319488 10.99353282 3.14106863 4.59161033 8.22585958 7.96056596 4.57721254 1.28977964 0.74454507 4.59095055 5.45424893 7.93138718 4.62100730 9.61452091 0.74338559 4.59905821 6.84722463 3.91816003 6.85430025 5.44998990 1.53351540 6.88134921 4.04058709 3.90988774 6.81129832 8.22538479 1.53667968 6.89720020 5.44495618 6.31789992 6.89018201 15.14551395 8.74319380 6.90024461 13.74342515 6.34514274 6.83666718 12.37728087 8.74634676 6.88782150 2.66965680 1.53339711 6.87961158 12.36777839 3.93971308 6.87665230 10.99052069 1.53996696 6.89925363 9.60908475 3.94015063 6.90544760 9.60842509 8.74514052 6.88378351 8.23265110 6.34808561 6.84544101 6.83970445 8.74514983 6.89744802 10.99160933 6.34524528 6.88356881 8.41965218 3.37628687 9.51229182 8.11593653 5.31188677 8.88252006 5.47780634 4.89506737 9.65853818 4.77692436 6.28122118 9.66531959 8.02910581 5.62947140 9.88017061 4.86097390 5.47407678 9.13332256 8.53062876 3.31135543 10.51571189 6.32152712 4.31787852 11.14884966 7.76144440 4.61566978 11.14330065 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231 k-point 2 : 0.3333 0.0000 0.0000 plane waves: 56149 k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149 k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149 k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196 maximum and minimum number of plane-waves per node : 3542 3485 maximum number of plane-waves: 56231 maximum index in each direction: IXMAX= 18 IYMAX= 18 IZMAX= 47 IXMIN= -18 IYMIN= -18 IZMIN= -47 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 80 to avoid them WARNING: aliasing errors must be expected set NGY to 80 to avoid them NGZ is ok and might be reduce to 192 parallel 3D FFT for wavefunctions: minimum data exchange during FFTs selected (reduces bandwidth) parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 37 NGY = 37 NGZ = 95 (NGX =144 NGY =144 NGZ =384) gives a total of 130055 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 674.0000000 magnetization 73.0000000 keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for augmentation-charges 4605 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.122 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9008 total energy-change (2. order) : 0.4224624E+04 (-0.2539007E+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] -14319.931688 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.007300 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65963736 Ewald energy TEWEN = 354301.30593588 -Hartree energ DENC = -404791.06391154 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.90226401 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00400461 eigenvalues EBANDS = 2473.01339000 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4224.62387734 eV energy without entropy = 4224.61987273 energy(sigma->0) = 4224.62254247 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11032 total energy-change (2. order) :-0.4330222E+04 (-0.3926651E+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] -14319.931688 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.007300 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65963736 Ewald energy TEWEN = 354301.30593588 -Hartree energ DENC = -404791.06391154 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.90226401 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00100842 eigenvalues EBANDS = -1857.20327313 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -105.59779882 eV energy without entropy = -105.59679040 energy(sigma->0) = -105.59746268 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10256 total energy-change (2. order) :-0.3211902E+03 (-0.3007103E+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] -14319.931688 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.007300 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65963736 Ewald energy TEWEN = 354301.30593588 -Hartree energ DENC = -404791.06391154 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.90226401 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00515964 eigenvalues EBANDS = -2178.39964271 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.78800034 eV energy without entropy = -426.79315997 energy(sigma->0) = -426.78972022 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10912 total energy-change (2. order) :-0.8442150E+01 (-0.8342308E+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] -14319.931688 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.007300 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65963736 Ewald energy TEWEN = 354301.30593588 -Hartree energ DENC = -404791.06391154 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.90226401 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00907748 eigenvalues EBANDS = -2186.84571005 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.23014984 eV energy without entropy = -435.23922732 energy(sigma->0) = -435.23317567 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11152 total energy-change (2. order) :-0.2860805E+00 (-0.2850579E+00) number of electron 674.0000010 magnetization 69.7819476 augmentation part 188.6929061 magnetization 54.6569955 DIPCOR: dipole corrections for dipol direction 3 min pos 236, dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem Tr[quadrupol] -14319.931688 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.007300 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99179E+01 rms(broyden)= 0.99174E+01 rms(prec ) = 0.99856E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65963736 Ewald energy TEWEN = 354301.30593588 -Hartree energ DENC = -404791.06391154 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.90226401 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00915034 eigenvalues EBANDS = -2187.13186341 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.51623033 eV energy without entropy = -435.52538068 energy(sigma->0) = -435.51928045 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9706 total energy-change (2. order) : 0.5778373E+02 (-0.1148684E+02) number of electron 674.0000010 magnetization 66.4951559 augmentation part 198.5206078 magnetization 48.0159749 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 0.141821 electrons x Angstroem Tr[quadrupol] -14310.625832 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000588 eV added-field ion interaction 0.779305 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67696E+01 rms(broyden)= 0.67694E+01 rms(prec ) = 0.69746E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0601 1.0601 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.43105386 Ewald energy TEWEN = 354301.30593588 -Hartree energ DENC = -404057.70782206 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 378.47655319 PAW double counting = 52053.41071918 -50344.55267773 entropy T*S EENTRO = 0.00063788 eigenvalues EBANDS = -2782.04753415 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.73250064 eV energy without entropy = -377.73313852 energy(sigma->0) = -377.73271326 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10059 total energy-change (2. order) :-0.1387397E+03 (-0.1766936E+02) number of electron 674.0000010 magnetization 63.5977745 augmentation part 194.0456110 magnetization 52.4422866 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -1.907424 electrons x Angstroem Tr[quadrupol] -14331.805281 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.106440 eV added-field ion interaction -38.936551 eV (added to PSCEN) Broyden mixing: rms(total) = 0.93132E+01 rms(broyden)= 0.93130E+01 rms(prec ) = 0.10671E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8576 1.3780 0.3372 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1314.60934684 Ewald energy TEWEN = 354301.30593588 -Hartree energ DENC = -404845.76997236 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.41156994 PAW double counting = 57130.65110870 -55467.41678941 entropy T*S EENTRO = 0.01242834 eigenvalues EBANDS = -2033.22644003 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -516.47217878 eV energy without entropy = -516.48460713 energy(sigma->0) = -516.47632157 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10097 total energy-change (2. order) : 0.8303112E+02 (-0.7427048E+01) number of electron 674.0000011 magnetization 62.1341962 augmentation part 199.7123098 magnetization 49.4243887 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 1.762695 electrons x Angstroem Tr[quadrupol] -14323.141737 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.090900 eV added-field ion interaction 14.945207 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60085E+01 rms(broyden)= 0.60083E+01 rms(prec ) = 0.75714E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8200 1.6808 0.5143 0.2649 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.50664520 Ewald energy TEWEN = 354301.30593588 -Hartree energ DENC = -404332.87031120 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.38020221 PAW double counting = 60140.76769070 -58510.76673869 entropy T*S EENTRO = 0.00675510 eigenvalues EBANDS = -2487.72187590 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.44106338 eV energy without entropy = -433.44781848 energy(sigma->0) = -433.44331508 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10198 total energy-change (2. order) :-0.3037968E+02 (-0.4430919E+01) number of electron 674.0000010 magnetization 59.8220971 augmentation part 199.5516125 magnetization 47.1374075 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -2.298187 electrons x Angstroem Tr[quadrupol] -14314.845433 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.154518 eV added-field ion interaction -19.485436 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73779E+01 rms(broyden)= 0.73776E+01 rms(prec ) = 0.10283E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8233 2.1378 0.7263 0.3043 0.1248 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.01238387 Ewald energy TEWEN = 354301.30593588 -Hartree energ DENC = -404116.50095468 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.19455128 PAW double counting = 61009.97167218 -59388.18958639 entropy T*S EENTRO = 0.00574579 eigenvalues EBANDS = -2691.57112768 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -463.82074643 eV energy without entropy = -463.82649221 energy(sigma->0) = -463.82266169 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10509 total energy-change (2. order) : 0.6545839E+02 (-0.4653792E+01) number of electron 674.0000011 magnetization 57.9123659 augmentation part 201.5170130 magnetization 39.2836096 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 1.306316 electrons x Angstroem Tr[quadrupol] -14323.189425 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.049923 eV added-field ion interaction 22.768455 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45930E+01 rms(broyden)= 0.45927E+01 rms(prec ) = 0.53790E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7505 2.3048 0.7499 0.3225 0.2698 0.1056 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1376.37086925 Ewald energy TEWEN = 354301.30593588 -Hartree energ DENC = -404287.85086215 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.80527048 PAW double counting = 62072.86411139 -60460.56565931 entropy T*S EENTRO = 0.00443389 eigenvalues EBANDS = -2490.24709182 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.36235908 eV energy without entropy = -398.36679296 energy(sigma->0) = -398.36383704 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9621 total energy-change (2. order) : 0.2228144E+02 (-0.8194546E+00) number of electron 674.0000010 magnetization 56.9890377 augmentation part 201.4440990 magnetization 41.3887125 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.323089 electrons x Angstroem Tr[quadrupol] -14323.311931 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003054 eV added-field ion interaction 3.703324 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24447E+01 rms(broyden)= 0.24446E+01 rms(prec ) = 0.26707E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7094 1.9981 0.7813 0.7813 0.2941 0.2941 0.1074 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.35260788 Ewald energy TEWEN = 354301.30593588 -Hartree energ DENC = -404338.03974399 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.59336133 PAW double counting = 62643.62284422 -61035.00137591 entropy T*S EENTRO = 0.01093574 eigenvalues EBANDS = -2394.87611456 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.08091609 eV energy without entropy = -376.09185183 energy(sigma->0) = -376.08456134 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10201 total energy-change (2. order) : 0.4961424E+00 (-0.6682042E+00) number of electron 674.0000010 magnetization 55.9955966 augmentation part 201.1839502 magnetization 40.2678246 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.218312 electrons x Angstroem Tr[quadrupol] -14321.515503 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001394 eV added-field ion interaction 2.502350 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18995E+01 rms(broyden)= 0.18994E+01 rms(prec ) = 0.21842E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6751 1.9448 0.8141 0.8141 0.4969 0.2744 0.2744 0.1072 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.15329351 Ewald energy TEWEN = 354301.30593588 -Hartree energ DENC = -404309.86404378 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.80401607 PAW double counting = 61867.22025267 -60248.12275020 entropy T*S EENTRO = -0.00454973 eigenvalues EBANDS = -2432.02756145 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.58477371 eV energy without entropy = -375.58022398 energy(sigma->0) = -375.58325714 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10058 total energy-change (2. order) :-0.9954460E+00 (-0.2254939E+00) number of electron 674.0000010 magnetization 54.4067113 augmentation part 200.9541309 magnetization 38.5275422 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.071997 electrons x Angstroem Tr[quadrupol] -14321.814295 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000152 eV added-field ion interaction 0.825251 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13070E+01 rms(broyden)= 0.13070E+01 rms(prec ) = 0.13848E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6728 1.9963 0.8898 0.8898 0.7086 0.2876 0.2876 0.1071 0.2153 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.47743741 Ewald energy TEWEN = 354301.30593588 -Hartree energ DENC = -404326.60230756 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.54828491 PAW double counting = 61845.67164906 -60225.52244109 entropy T*S EENTRO = -0.00531014 eigenvalues EBANDS = -2413.40410152 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.58021974 eV energy without entropy = -376.57490959 energy(sigma->0) = -376.57844969 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10191 total energy-change (2. order) :-0.3253929E+01 (-0.1098383E+00) number of electron 674.0000010 magnetization 52.1471928 augmentation part 200.8084578 magnetization 35.7255255 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.108312 electrons x Angstroem Tr[quadrupol] -14322.592288 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000343 eV added-field ion interaction -1.241494 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11454E+01 rms(broyden)= 0.11453E+01 rms(prec ) = 0.12722E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6612 2.0082 1.0161 1.0161 0.6625 0.1072 0.3420 0.2837 0.2837 0.2315 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.41050032 Ewald energy TEWEN = 354301.30593588 -Hartree energ DENC = -404362.61102499 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.82202614 PAW double counting = 61989.79620166 -60370.47129837 entropy T*S EENTRO = -0.00576130 eigenvalues EBANDS = -2375.03136124 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.83414858 eV energy without entropy = -379.82838728 energy(sigma->0) = -379.83222815 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10814 total energy-change (2. order) :-0.5676439E+01 (-0.1554573E+00) number of electron 674.0000010 magnetization 49.7116528 augmentation part 200.5883348 magnetization 33.4523036 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.169634 electrons x Angstroem Tr[quadrupol] -14323.499235 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000842 eV added-field ion interaction -2.956633 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12123E+01 rms(broyden)= 0.12122E+01 rms(prec ) = 0.14622E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6926 1.9617 1.1916 1.1916 0.6219 0.5390 0.5390 0.2822 0.2822 0.1072 0.2101 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.69486263 Ewald energy TEWEN = 354301.30593588 -Hartree energ DENC = -404405.70248009 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.08300199 PAW double counting = 61975.36718591 -60354.76866255 entropy T*S EENTRO = 0.00339513 eigenvalues EBANDS = -2334.44445949 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.51058728 eV energy without entropy = -385.51398240 energy(sigma->0) = -385.51171899 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11322 total energy-change (2. order) :-0.4538701E+01 (-0.2130229E+00) number of electron 674.0000010 magnetization 46.8070372 augmentation part 200.2451325 magnetization 31.6066961 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.087175 electrons x Angstroem Tr[quadrupol] -14324.354728 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000222 eV added-field ion interaction -1.259318 eV (added to PSCEN) Broyden mixing: rms(total) = 0.88550E+00 rms(broyden)= 0.88547E+00 rms(prec ) = 0.98543E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7281 1.7950 1.4638 1.4638 0.9862 0.5844 0.5844 0.1072 0.2841 0.2841 0.2501 0.2061 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.39279783 Ewald energy TEWEN = 354301.30593588 -Hartree energ DENC = -404438.90044627 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 360.41877835 PAW double counting = 61834.50381001 -60211.42550266 entropy T*S EENTRO = 0.00717711 eigenvalues EBANDS = -2307.30247163 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.04928805 eV energy without entropy = -390.05646517 energy(sigma->0) = -390.05168043 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10873 total energy-change (2. order) :-0.4640742E+01 (-0.1126514E+00) number of electron 674.0000010 magnetization 45.4526109 augmentation part 200.0956730 magnetization 30.7897172 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.009542 electrons x Angstroem Tr[quadrupol] -14325.208898 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction 0.080899 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68043E+00 rms(broyden)= 0.68039E+00 rms(prec ) = 0.69662E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7052 1.6337 1.6337 1.5332 0.9872 0.5428 0.5428 0.4640 0.1072 0.2829 0.2829 0.2460 0.2057 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.73323385 Ewald energy TEWEN = 354301.30593588 -Hartree energ DENC = -404464.28807673 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.11763740 PAW double counting = 61752.33818967 -60127.96621129 entropy T*S EENTRO = 0.00082502 eigenvalues EBANDS = -2285.88219743 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.69003032 eV energy without entropy = -394.69085534 energy(sigma->0) = -394.69030533 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10184 total energy-change (2. order) :-0.1615067E+01 (-0.2775927E-01) number of electron 674.0000010 magnetization 42.4967120 augmentation part 200.0725253 magnetization 28.1948046 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 0.012937 electrons x Angstroem Tr[quadrupol] -14325.475748 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000005 eV added-field ion interaction -0.006110 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63122E+00 rms(broyden)= 0.63121E+00 rms(prec ) = 0.64831E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7388 2.0415 2.0415 1.0746 0.7586 0.7586 0.7614 0.7614 0.1072 0.2829 0.2829 0.2931 0.2365 0.2046 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64622283 Ewald energy TEWEN = 354301.30593588 -Hartree energ DENC = -404469.34108239 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.97149832 PAW double counting = 61747.22433982 -60122.88630785 entropy T*S EENTRO = -0.00403715 eigenvalues EBANDS = -2281.17229999 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.30509721 eV energy without entropy = -396.30106006 energy(sigma->0) = -396.30375150 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11445 total energy-change (2. order) :-0.2773876E+01 (-0.7136414E-01) number of electron 674.0000010 magnetization 39.0381058 augmentation part 200.1184277 magnetization 25.7611971 DIPCOR: dipole corrections for dipol direction 3 min pos 241, dipolmoment 0.000000 0.000000 -0.009961 electrons x Angstroem Tr[quadrupol] -14325.749464 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction 0.064142 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62555E+00 rms(broyden)= 0.62554E+00 rms(prec ) = 0.64605E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7643 2.5459 2.1216 0.9941 0.9941 0.8252 0.7480 0.7480 0.1072 0.3538 0.2835 0.2835 0.2685 0.2054 0.2222 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.71647714 Ewald energy TEWEN = 354301.30593588 -Hartree energ DENC = -404470.67278476 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.15310778 PAW double counting = 61728.87226657 -60104.72647548 entropy T*S EENTRO = -0.01003788 eigenvalues EBANDS = -2280.66809535 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.07897280 eV energy without entropy = -399.06893492 energy(sigma->0) = -399.07562684 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11915 total energy-change (2. order) :-0.2702021E+01 (-0.9362224E-01) number of electron 674.0000010 magnetization 36.8972155 augmentation part 200.1569702 magnetization 25.0038309 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.067959 electrons x Angstroem Tr[quadrupol] -14325.856987 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000135 eV added-field ion interaction -1.792782 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55609E+00 rms(broyden)= 0.55608E+00 rms(prec ) = 0.57718E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7450 2.6278 2.1584 1.0559 1.0559 0.8060 0.8060 0.6469 0.1072 0.3447 0.3447 0.2832 0.2832 0.2450 0.2115 0.1984 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.85942072 Ewald energy TEWEN = 354301.30593588 -Hartree energ DENC = -404469.56729407 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.37770705 PAW double counting = 61688.73147594 -60064.51765724 entropy T*S EENTRO = -0.01881977 eigenvalues EBANDS = -2280.90239595 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.78099412 eV energy without entropy = -401.76217436 energy(sigma->0) = -401.77472087 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11213 total energy-change (2. order) :-0.1838837E+01 (-0.3636488E-01) number of electron 674.0000010 magnetization 34.0383473 augmentation part 200.1476978 magnetization 23.0839286 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.085876 electrons x Angstroem Tr[quadrupol] -14325.926353 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000216 eV added-field ion interaction -3.034129 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51537E+00 rms(broyden)= 0.51537E+00 rms(prec ) = 0.53346E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7667 2.8041 2.1003 1.1326 1.1326 0.8751 0.8751 0.6239 0.5380 0.5380 0.1072 0.2832 0.2832 0.3120 0.2482 0.2045 0.2096 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.61799323 Ewald energy TEWEN = 354301.30593588 -Hartree energ DENC = -404466.75395415 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.97293820 PAW double counting = 61664.53818445 -60040.22257313 entropy T*S EENTRO = -0.01949394 eigenvalues EBANDS = -2283.00949496 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.61983110 eV energy without entropy = -403.60033716 energy(sigma->0) = -403.61333312 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11941 total energy-change (2. order) :-0.2488999E+01 (-0.5577099E-01) number of electron 674.0000010 magnetization 25.0203530 augmentation part 200.1008605 magnetization 15.0985113 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.081366 electrons x Angstroem Tr[quadrupol] -14326.083684 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000194 eV added-field ion interaction -3.360300 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46544E+00 rms(broyden)= 0.46544E+00 rms(prec ) = 0.47558E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9305 4.8831 1.9605 1.5821 1.5821 0.9586 0.9586 0.6949 0.6177 0.6177 0.1072 0.2833 0.2833 0.3441 0.2902 0.2444 0.2078 0.2032 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.29184380 Ewald energy TEWEN = 354301.30593588 -Hartree energ DENC = -404463.70674126 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.93197538 PAW double counting = 61653.63459547 -60029.47753039 entropy T*S EENTRO = -0.00832841 eigenvalues EBANDS = -2286.03121413 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.10883036 eV energy without entropy = -406.10050194 energy(sigma->0) = -406.10605422 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14566 total energy-change (2. order) :-0.4598825E+01 (-0.3180502E+00) number of electron 674.0000010 magnetization 22.9868880 augmentation part 200.0254786 magnetization 17.1056366 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.036074 electrons x Angstroem Tr[quadrupol] -14326.544261 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000038 eV added-field ion interaction -1.274556 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58778E+00 rms(broyden)= 0.58775E+00 rms(prec ) = 0.62018E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9383 5.5434 2.0038 1.6460 1.6460 0.9615 0.9615 0.7026 0.6259 0.6259 0.1072 0.3595 0.2831 0.2831 0.3103 0.2445 0.2090 0.2032 0.1722 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.37774364 Ewald energy TEWEN = 354301.30593588 -Hartree energ DENC = -404446.34404938 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.11149958 PAW double counting = 61610.78148153 -59987.44035639 entropy T*S EENTRO = -0.02603721 eigenvalues EBANDS = -2305.42450586 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.70765489 eV energy without entropy = -410.68161769 energy(sigma->0) = -410.69897583 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11123 total energy-change (2. order) :-0.1798742E+01 (-0.1952835E-01) number of electron 674.0000010 magnetization 23.1067295 augmentation part 199.9927748 magnetization 18.2767165 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.047322 electrons x Angstroem Tr[quadrupol] -14326.432952 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000066 eV added-field ion interaction -1.671935 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56580E+00 rms(broyden)= 0.56579E+00 rms(prec ) = 0.58176E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8946 5.5262 1.9855 1.6299 1.6299 0.9596 0.9596 0.7089 0.6225 0.6225 0.1072 0.3682 0.2831 0.2831 0.3119 0.2453 0.2124 0.2032 0.1969 0.1419 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.98033735 Ewald energy TEWEN = 354301.30593588 -Hartree energ DENC = -404438.49837047 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.35516809 PAW double counting = 61585.09799464 -59961.92187418 entropy T*S EENTRO = -0.02345904 eigenvalues EBANDS = -2312.75276284 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.50639727 eV energy without entropy = -412.48293823 energy(sigma->0) = -412.49857759 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10647 total energy-change (2. order) :-0.1979232E+00 (-0.1590782E-02) number of electron 674.0000010 magnetization 23.8237140 augmentation part 199.9971449 magnetization 18.9186499 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.045639 electrons x Angstroem Tr[quadrupol] -14326.436696 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000061 eV added-field ion interaction -1.612499 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56718E+00 rms(broyden)= 0.56718E+00 rms(prec ) = 0.58448E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8787 5.4960 2.0112 1.6034 1.6034 0.9538 0.9538 0.5825 0.7278 0.6169 0.6169 0.3827 0.1072 0.2830 0.2830 0.3166 0.2444 0.2134 0.2031 0.1874 0.1874 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.03977771 Ewald energy TEWEN = 354301.30593588 -Hartree energ DENC = -404439.43467908 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.15433308 PAW double counting = 61587.79242662 -59964.62047498 entropy T*S EENTRO = -0.02397272 eigenvalues EBANDS = -2311.86830025 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.70432042 eV energy without entropy = -412.68034770 energy(sigma->0) = -412.69632951 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10293 total energy-change (2. order) : 0.2794659E+00 (-0.1349351E-02) number of electron 674.0000010 magnetization 24.4486680 augmentation part 199.9930470 magnetization 19.1451454 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.041105 electrons x Angstroem Tr[quadrupol] -14326.530237 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000049 eV added-field ion interaction -1.452311 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55839E+00 rms(broyden)= 0.55839E+00 rms(prec ) = 0.57748E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8891 5.4090 2.0431 1.4126 1.5869 1.5869 0.9481 0.9481 0.7292 0.6151 0.6151 0.1072 0.3049 0.3049 0.2836 0.2836 0.3411 0.3117 0.2442 0.2079 0.2033 0.1844 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.19997708 Ewald energy TEWEN = 354301.30593588 -Hartree energ DENC = -404444.35930668 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.43800701 PAW double counting = 61591.09642041 -59967.84330956 entropy T*S EENTRO = -0.02574263 eigenvalues EBANDS = -2307.18746935 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.42485451 eV energy without entropy = -412.39911189 energy(sigma->0) = -412.41627364 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10332 total energy-change (2. order) : 0.1340250E+00 (-0.7106777E-03) number of electron 674.0000010 magnetization 28.1653011 augmentation part 199.9877886 magnetization 22.5159825 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.043156 electrons x Angstroem Tr[quadrupol] -14326.582314 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000054 eV added-field ion interaction -1.524776 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55019E+00 rms(broyden)= 0.55019E+00 rms(prec ) = 0.56858E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9502 5.4093 3.1012 2.0176 1.5674 1.5674 0.9389 0.9389 0.7026 0.6293 0.6293 0.4851 0.4851 0.1072 0.3672 0.2832 0.2832 0.3119 0.2493 0.2388 0.2056 0.2036 0.1820 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.12750697 Ewald energy TEWEN = 354301.30593588 -Hartree energ DENC = -404447.67897550 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.58459492 PAW double counting = 61593.00967236 -59969.70934422 entropy T*S EENTRO = -0.02648708 eigenvalues EBANDS = -2303.85436614 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.29082949 eV energy without entropy = -412.26434241 energy(sigma->0) = -412.28200047 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14932 total energy-change (2. order) : 0.7504590E+00 (-0.1184202E-01) number of electron 674.0000010 magnetization 31.6400772 augmentation part 200.0103121 magnetization 23.8496885 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.071617 electrons x Angstroem Tr[quadrupol] -14326.776314 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000150 eV added-field ion interaction -2.744005 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49733E+00 rms(broyden)= 0.49732E+00 rms(prec ) = 0.51052E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0416 5.6378 5.2183 1.9250 1.5759 1.5759 0.9353 0.9353 0.6856 0.6856 0.6904 0.6384 0.6384 0.4474 0.1072 0.2832 0.2832 0.3261 0.2808 0.2564 0.2408 0.2058 0.2036 0.1805 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.90818278 Ewald energy TEWEN = 354301.30593588 -Hartree energ DENC = -404461.67442550 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.51740061 PAW double counting = 61623.40913698 -60000.19273784 entropy T*S EENTRO = -0.01614052 eigenvalues EBANDS = -2288.74835622 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.54037051 eV energy without entropy = -411.52422999 energy(sigma->0) = -411.53499034 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15142 total energy-change (2. order) :-0.3635626E-01 (-0.1250739E-01) number of electron 674.0000010 magnetization 37.2815588 augmentation part 200.0583819 magnetization 27.9741005 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.087241 electrons x Angstroem Tr[quadrupol] -14326.820545 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000223 eV added-field ion interaction -3.342627 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56125E+00 rms(broyden)= 0.56124E+00 rms(prec ) = 0.57833E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1226 7.7971 5.6107 1.7862 1.6403 1.6403 0.9649 0.9649 0.7851 0.7851 0.6709 0.6263 0.6263 0.4724 0.1072 0.2832 0.2832 0.3316 0.2915 0.2582 0.2425 0.2056 0.2041 0.1859 0.1794 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.30948831 Ewald energy TEWEN = 354301.30593588 -Hartree energ DENC = -404465.38563815 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.87635764 PAW double counting = 61657.59210079 -60034.72326103 entropy T*S EENTRO = -0.00868714 eigenvalues EBANDS = -2284.49365639 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.57672677 eV energy without entropy = -411.56803964 energy(sigma->0) = -411.57383106 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15480 total energy-change (2. order) : 0.7359119E+00 (-0.1549482E-01) number of electron 674.0000010 magnetization 26.1155303 augmentation part 200.0611579 magnetization 15.7342850 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.097304 electrons x Angstroem Tr[quadrupol] -14326.979661 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000277 eV added-field ion interaction -3.728186 eV (added to PSCEN) Broyden mixing: rms(total) = 0.79988E+00 rms(broyden)= 0.79987E+00 rms(prec ) = 0.80977E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9813 7.2262 2.5180 1.9516 1.3106 1.5302 1.5302 0.8768 0.8768 0.7909 0.7909 0.7694 0.6153 0.6153 0.5280 0.1072 0.2832 0.2832 0.3396 0.3016 0.2535 0.2411 0.2055 0.2047 0.2014 0.1802 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.92387490 Ewald energy TEWEN = 354301.30593588 -Hartree energ DENC = -404474.01201923 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.16738786 PAW double counting = 61710.54969730 -60088.19386573 entropy T*S EENTRO = 0.00260691 eigenvalues EBANDS = -2275.53506613 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.84081492 eV energy without entropy = -410.84342183 energy(sigma->0) = -410.84168389 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16601 total energy-change (2. order) :-0.1986490E+01 (-0.4823511E-01) number of electron 674.0000010 magnetization 18.2870399 augmentation part 200.1027702 magnetization 10.6858361 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.075795 electrons x Angstroem Tr[quadrupol] -14326.349253 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000168 eV added-field ion interaction -2.677931 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48669E+00 rms(broyden)= 0.48668E+00 rms(prec ) = 0.50323E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0780 9.2773 2.2939 2.2939 1.9943 1.5877 1.5877 0.9683 0.9683 0.7725 0.7725 0.7623 0.5878 0.5878 0.5738 0.4293 0.1072 0.2832 0.2832 0.3182 0.3026 0.2521 0.2405 0.2059 0.2034 0.1800 0.1947 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.97423816 Ewald energy TEWEN = 354301.30593588 -Hartree energ DENC = -404437.93706919 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.54978627 PAW double counting = 61595.63133874 -59972.65705989 entropy T*S EENTRO = -0.01652063 eigenvalues EBANDS = -2312.62858749 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.82730484 eV energy without entropy = -412.81078421 energy(sigma->0) = -412.82179796 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16810 total energy-change (2. order) :-0.3032937E+00 (-0.5731287E-01) number of electron 674.0000010 magnetization 8.8788872 augmentation part 200.1128689 magnetization 4.7385891 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.045513 electrons x Angstroem Tr[quadrupol] -14325.316924 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000061 eV added-field ion interaction -1.608048 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53361E+00 rms(broyden)= 0.53358E+00 rms(prec ) = 0.55512E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2819 14.7260 2.4181 2.4181 2.1060 1.6563 1.6563 1.0908 1.0908 0.8125 0.8125 0.6294 0.6294 0.5535 0.5535 0.5691 0.1072 0.2832 0.2832 0.3496 0.3101 0.2819 0.2535 0.2404 0.2060 0.2035 0.1800 0.1915 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.04422887 Ewald energy TEWEN = 354301.30593588 -Hartree energ DENC = -404389.23854302 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.04188162 PAW double counting = 61500.02040815 -59876.90698886 entropy T*S EENTRO = -0.02494885 eigenvalues EBANDS = -2362.32320565 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.13059854 eV energy without entropy = -413.10564970 energy(sigma->0) = -413.12228226 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16740 total energy-change (2. order) :-0.4474052E+00 (-0.3588167E-01) number of electron 674.0000010 magnetization 4.8350426 augmentation part 200.1145155 magnetization 3.5069335 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.013054 electrons x Angstroem Tr[quadrupol] -14324.122255 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000005 eV added-field ion interaction 0.188580 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39341E+00 rms(broyden)= 0.39339E+00 rms(prec ) = 0.42186E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3230 16.9916 2.3614 2.3614 2.1420 1.6364 1.6364 1.1536 1.1536 0.7748 0.7748 0.6345 0.6345 0.5639 0.5639 0.5645 0.1072 0.3506 0.2832 0.2832 0.3073 0.2859 0.2575 0.2410 0.2072 0.2030 0.1798 0.1982 0.1919 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.84091234 Ewald energy TEWEN = 354301.30593588 -Hartree energ DENC = -404335.92348910 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.20045730 PAW double counting = 61430.74576367 -59807.95045430 entropy T*S EENTRO = 0.01440272 eigenvalues EBANDS = -2416.76216554 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.57800371 eV energy without entropy = -413.59240643 energy(sigma->0) = -413.58280462 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14524 total energy-change (2. order) :-0.1305886E+01 (-0.6854566E-02) number of electron 674.0000010 magnetization 4.3577493 augmentation part 200.1357487 magnetization 3.5526552 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.025447 electrons x Angstroem Tr[quadrupol] -14323.599212 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000019 eV added-field ion interaction 0.519456 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26757E+00 rms(broyden)= 0.26757E+00 rms(prec ) = 0.29202E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2846 17.1001 2.3650 2.3650 2.1391 1.6281 1.6281 1.1633 1.1633 0.7673 0.7673 0.6358 0.6358 0.5652 0.5652 0.5604 0.1072 0.3465 0.2832 0.2832 0.3059 0.2810 0.2570 0.2408 0.2062 0.2034 0.1801 0.1911 0.1600 0.1600 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.17177440 Ewald energy TEWEN = 354301.30593588 -Hartree energ DENC = -404314.94484439 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.70558255 PAW double counting = 61414.41000083 -59791.84008451 entropy T*S EENTRO = 0.00849893 eigenvalues EBANDS = -2437.65138717 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.88389017 eV energy without entropy = -414.89238910 energy(sigma->0) = -414.88672315 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10421 total energy-change (2. order) :-0.3069658E+00 (-0.3175243E-03) number of electron 674.0000010 magnetization 4.4632740 augmentation part 200.1398797 magnetization 3.7729089 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.025228 electrons x Angstroem Tr[quadrupol] -14323.496834 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000019 eV added-field ion interaction 0.590257 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24742E+00 rms(broyden)= 0.24742E+00 rms(prec ) = 0.26881E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2706 17.0121 2.4195 2.4195 2.0967 1.6299 1.6299 1.1778 1.1778 0.7399 0.7399 0.6524 0.6524 0.5091 0.5091 0.5622 0.5622 0.5563 0.1072 0.2832 0.2832 0.3480 0.3099 0.2846 0.2531 0.2404 0.2060 0.2035 0.1917 0.1817 0.1789 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.24257601 Ewald energy TEWEN = 354301.30593588 -Hartree energ DENC = -404311.20624158 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.36632680 PAW double counting = 61420.11648013 -59797.64321613 entropy T*S EENTRO = 0.00714453 eigenvalues EBANDS = -2441.33049492 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.19085597 eV energy without entropy = -415.19800050 energy(sigma->0) = -415.19323748 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10384 total energy-change (2. order) :-0.2269601E+00 (-0.2965516E-03) number of electron 674.0000010 magnetization 3.6856049 augmentation part 200.1433831 magnetization 3.0103763 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.024375 electrons x Angstroem Tr[quadrupol] -14323.392112 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000017 eV added-field ion interaction 0.206664 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22176E+00 rms(broyden)= 0.22176E+00 rms(prec ) = 0.23916E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3410 19.0423 2.3944 2.3944 1.8236 1.8236 1.8328 1.2590 1.2590 0.9642 0.9642 0.7136 0.7136 0.6288 0.6288 0.5738 0.5738 0.5787 0.1072 0.3773 0.2832 0.2832 0.3291 0.3052 0.2746 0.2512 0.2401 0.2059 0.2035 0.1916 0.1800 0.1693 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.85898394 Ewald energy TEWEN = 354301.30593588 -Hartree energ DENC = -404307.36645545 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.10814100 PAW double counting = 61439.41635646 -59817.12816231 entropy T*S EENTRO = 0.00686123 eigenvalues EBANDS = -2444.57011015 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.41781607 eV energy without entropy = -415.42467731 energy(sigma->0) = -415.42010315 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14865 total energy-change (2. order) :-0.7232823E+00 (-0.3565593E-02) number of electron 674.0000010 magnetization 2.1947102 augmentation part 200.1772046 magnetization 1.7544228 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 0.039392 electrons x Angstroem Tr[quadrupol] -14322.527510 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000045 eV added-field ion interaction 0.216457 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13772E+00 rms(broyden)= 0.13771E+00 rms(prec ) = 0.14482E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3907 21.0078 2.2630 2.2630 2.1044 2.1044 1.5996 1.3806 1.3806 1.0353 1.0353 0.7632 0.7632 0.6068 0.6068 0.6032 0.5510 0.5510 0.5305 0.1072 0.3620 0.2832 0.2832 0.3163 0.2965 0.2631 0.2515 0.2402 0.2059 0.2035 0.1916 0.1800 0.1687 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.86874885 Ewald energy TEWEN = 354301.30593588 -Hartree energ DENC = -404278.87838073 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.16314831 PAW double counting = 61506.18092025 -59884.72042105 entropy T*S EENTRO = 0.00366390 eigenvalues EBANDS = -2472.01534712 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.14109840 eV energy without entropy = -416.14476230 energy(sigma->0) = -416.14231970 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13766 total energy-change (2. order) :-0.2499623E+00 (-0.1967897E-02) number of electron 674.0000010 magnetization 1.5488979 augmentation part 200.2062388 magnetization 1.4078815 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.077269 electrons x Angstroem Tr[quadrupol] -14322.105658 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000175 eV added-field ion interaction 3.191115 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12649E+00 rms(broyden)= 0.12649E+00 rms(prec ) = 0.13501E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3870 21.5847 2.2419 2.2419 2.2569 2.2569 1.5127 1.4066 1.4066 1.0848 1.0848 0.7996 0.7996 0.6136 0.6136 0.6251 0.5359 0.5359 0.5551 0.1072 0.3774 0.2832 0.2832 0.3203 0.3044 0.2730 0.2516 0.2396 0.2251 0.2059 0.2035 0.1917 0.1800 0.1688 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.84327847 Ewald energy TEWEN = 354301.30593588 -Hartree energ DENC = -404258.76614791 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.77110748 PAW double counting = 61509.79429884 -59888.54216759 entropy T*S EENTRO = 0.00150908 eigenvalues EBANDS = -2494.74950826 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.39106068 eV energy without entropy = -416.39256976 energy(sigma->0) = -416.39156370 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12207 total energy-change (2. order) :-0.8809682E-01 (-0.8142525E-03) number of electron 674.0000010 magnetization 1.4898034 augmentation part 200.2157574 magnetization 1.4795936 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.102657 electrons x Angstroem Tr[quadrupol] -14321.837012 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000308 eV added-field ion interaction 6.077326 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10341E+00 rms(broyden)= 0.10341E+00 rms(prec ) = 0.10889E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3710 21.7429 2.2579 2.2579 2.3171 2.3171 1.4919 1.3889 1.3889 1.1467 1.1467 0.8432 0.8432 0.6133 0.6133 0.6286 0.5267 0.5267 0.5213 0.5213 0.1072 0.2832 0.2832 0.3495 0.3177 0.2937 0.2658 0.2513 0.2404 0.2059 0.2035 0.1917 0.1798 0.1789 0.1685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.72935496 Ewald energy TEWEN = 354301.30593588 -Hartree energ DENC = -404246.43853335 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.61844698 PAW double counting = 61511.74187668 -59890.52699967 entropy T*S EENTRO = 0.00077265 eigenvalues EBANDS = -2509.86064494 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.47915750 eV energy without entropy = -416.47993015 energy(sigma->0) = -416.47941505 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11395 total energy-change (2. order) :-0.6686530E-01 (-0.5254861E-03) number of electron 674.0000010 magnetization 1.3550603 augmentation part 200.2161277 magnetization 1.3505601 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.107467 electrons x Angstroem Tr[quadrupol] -14321.559860 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000338 eV added-field ion interaction 7.003352 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78944E-01 rms(broyden)= 0.78943E-01 rms(prec ) = 0.81718E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3770 22.3639 2.2322 2.2322 2.3759 2.3759 1.7711 1.3081 1.3081 1.1019 1.1019 0.9314 0.9314 0.6200 0.6200 0.6516 0.6516 0.6311 0.5567 0.5567 0.1072 0.3828 0.2832 0.2832 0.3447 0.3086 0.2923 0.2602 0.2512 0.2402 0.2059 0.2035 0.1917 0.1800 0.1698 0.1682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.65535183 Ewald energy TEWEN = 354301.30593588 -Hartree energ DENC = -404237.97212946 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.53202060 PAW double counting = 61515.81711413 -59894.54448619 entropy T*S EENTRO = 0.00001393 eigenvalues EBANDS = -2519.29047683 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.54602279 eV energy without entropy = -416.54603673 energy(sigma->0) = -416.54602744 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11853 total energy-change (2. order) :-0.1154615E+00 (-0.7696568E-03) number of electron 674.0000010 magnetization 0.8564734 augmentation part 200.2154959 magnetization 0.8545969 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.103671 electrons x Angstroem Tr[quadrupol] -14321.122904 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000314 eV added-field ion interaction 6.755996 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66607E-01 rms(broyden)= 0.66606E-01 rms(prec ) = 0.72896E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3898 23.0642 2.5190 2.5190 2.2320 2.2320 2.1338 1.2662 1.2662 1.1159 1.0442 1.0442 0.8082 0.8082 0.6911 0.6911 0.6040 0.6040 0.5604 0.5604 0.4730 0.1072 0.3571 0.2832 0.2832 0.3164 0.3032 0.2782 0.2576 0.2513 0.2402 0.2059 0.2035 0.1917 0.1800 0.1692 0.1673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.40801926 Ewald energy TEWEN = 354301.30593588 -Hartree energ DENC = -404226.20284062 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.42294139 PAW double counting = 61514.54835580 -59893.06534099 entropy T*S EENTRO = 0.00009131 eigenvalues EBANDS = -2531.02927963 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.66148428 eV energy without entropy = -416.66157559 energy(sigma->0) = -416.66151472 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11726 total energy-change (2. order) :-0.1585060E+00 (-0.6955554E-03) number of electron 674.0000010 magnetization 0.6709441 augmentation part 200.2200660 magnetization 0.7416015 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.108311 electrons x Angstroem Tr[quadrupol] -14320.720232 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000343 eV added-field ion interaction 6.735205 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51990E-01 rms(broyden)= 0.51988E-01 rms(prec ) = 0.53508E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3982 23.2687 2.8078 2.8078 2.2340 2.2340 1.8674 1.6515 1.2356 1.2356 1.1427 1.1427 0.8255 0.8255 0.6969 0.6969 0.6003 0.6003 0.5582 0.5582 0.5635 0.4094 0.1072 0.3546 0.2832 0.2832 0.3132 0.2995 0.2703 0.2403 0.2537 0.2487 0.2059 0.2035 0.1917 0.1800 0.1693 0.1670 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.38719983 Ewald energy TEWEN = 354301.30593588 -Hartree energ DENC = -404214.02489816 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.25732421 PAW double counting = 61510.22698779 -59888.55856673 entropy T*S EENTRO = 0.00044873 eigenvalues EBANDS = -2543.36505516 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.81999029 eV energy without entropy = -416.82043903 energy(sigma->0) = -416.82013987 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12128 total energy-change (2. order) :-0.8908736E-01 (-0.9885649E-03) number of electron 674.0000010 magnetization 0.6758011 augmentation part 200.2250472 magnetization 0.7449630 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.115539 electrons x Angstroem Tr[quadrupol] -14320.277847 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000391 eV added-field ion interaction 6.839935 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66555E-01 rms(broyden)= 0.66554E-01 rms(prec ) = 0.73671E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3981 23.1649 3.6063 2.6024 2.2341 2.2341 1.8457 1.8457 1.2650 1.2650 1.1481 1.1481 0.8467 0.8467 0.7329 0.7329 0.5918 0.5918 0.5706 0.5706 0.5872 0.5663 0.1072 0.3742 0.2832 0.2832 0.3459 0.3105 0.2990 0.2692 0.2401 0.2522 0.2480 0.2059 0.2035 0.1917 0.1800 0.1693 0.1670 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.49188265 Ewald energy TEWEN = 354301.30593588 -Hartree energ DENC = -404200.41755247 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.14616112 PAW double counting = 61520.57825544 -59898.87841953 entropy T*S EENTRO = 0.00059623 eigenvalues EBANDS = -2557.08657030 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.90907765 eV energy without entropy = -416.90967389 energy(sigma->0) = -416.90927640 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11781 total energy-change (2. order) :-0.4898915E-02 (-0.6689527E-03) number of electron 674.0000010 magnetization 0.3114384 augmentation part 200.2215484 magnetization 0.3408970 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.103511 electrons x Angstroem Tr[quadrupol] -14319.931790 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000313 eV added-field ion interaction 5.510214 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51925E-01 rms(broyden)= 0.51924E-01 rms(prec ) = 0.54866E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4108 23.3857 4.5070 2.2392 2.2392 2.1496 2.1496 2.1305 1.2771 1.2771 1.0734 1.0734 0.8667 0.8667 0.8885 0.8885 0.5955 0.5955 0.5627 0.5627 0.5927 0.5927 0.1072 0.4012 0.2832 0.2832 0.3569 0.3377 0.3113 0.2992 0.2685 0.2402 0.2522 0.2476 0.2059 0.2035 0.1917 0.1800 0.1693 0.1670 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.16223795 Ewald energy TEWEN = 354301.30593588 -Hartree energ DENC = -404192.10281152 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.12190099 PAW double counting = 61529.22025581 -59907.56931332 entropy T*S EENTRO = 0.00015385 eigenvalues EBANDS = -2564.00296952 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.91397657 eV energy without entropy = -416.91413042 energy(sigma->0) = -416.91402785 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12149 total energy-change (2. order) :-0.1195913E+00 (-0.9480265E-03) number of electron 674.0000010 magnetization 0.0275600 augmentation part 200.2261249 magnetization 0.0726139 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.092442 electrons x Angstroem Tr[quadrupol] -14319.610065 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000250 eV added-field ion interaction 4.645144 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39687E-01 rms(broyden)= 0.39686E-01 rms(prec ) = 0.46682E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4131 23.6040 4.9521 2.2367 2.2367 2.3832 2.3832 1.9818 1.2763 1.2763 1.0354 1.0354 0.9371 0.9371 0.8517 0.8517 0.5945 0.5945 0.5540 0.5540 0.6062 0.5714 0.5714 0.4195 0.1072 0.3583 0.2832 0.2832 0.3184 0.3091 0.2949 0.2683 0.2521 0.2401 0.2470 0.2059 0.2035 0.1917 0.1800 0.1693 0.1670 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.29723222 Ewald energy TEWEN = 354301.30593588 -Hartree energ DENC = -404182.73485547 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.98105453 PAW double counting = 61522.29119269 -59900.61801319 entropy T*S EENTRO = 0.00034857 eigenvalues EBANDS = -2572.50709636 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.03356782 eV energy without entropy = -417.03391639 energy(sigma->0) = -417.03368401 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11514 total energy-change (2. order) :-0.7266165E-01 (-0.4315818E-03) number of electron 674.0000010 magnetization 0.0275706 augmentation part 200.2303119 magnetization 0.0981545 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.085783 electrons x Angstroem Tr[quadrupol] -14319.453273 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000215 eV added-field ion interaction 4.054605 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25975E-01 rms(broyden)= 0.25974E-01 rms(prec ) = 0.27502E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4511 23.6139 6.7176 2.4661 2.4661 2.2333 2.2333 1.9958 1.2790 1.2790 1.1804 1.1804 1.0074 1.0074 0.8340 0.8340 0.6725 0.6725 0.5997 0.5997 0.6385 0.5571 0.5571 0.4697 0.1072 0.3704 0.2832 0.2832 0.3479 0.3128 0.2982 0.2762 0.2655 0.2520 0.2401 0.2465 0.2059 0.2035 0.1917 0.1800 0.1693 0.1670 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.70672792 Ewald energy TEWEN = 354301.30593588 -Hartree energ DENC = -404178.06330841 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.90308704 PAW double counting = 61515.86692031 -59894.15105451 entropy T*S EENTRO = 0.00092709 eigenvalues EBANDS = -2576.62609812 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.10622948 eV energy without entropy = -417.10715657 energy(sigma->0) = -417.10653851 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12147 total energy-change (2. order) :-0.8084669E-01 (-0.7301203E-03) number of electron 674.0000010 magnetization 0.1323819 augmentation part 200.2274021 magnetization 0.1726391 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.072758 electrons x Angstroem Tr[quadrupol] -14319.276758 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000155 eV added-field ion interaction 3.221874 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22739E-01 rms(broyden)= 0.22738E-01 rms(prec ) = 0.24748E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4750 23.4943 8.5199 2.2352 2.2352 2.3922 2.3922 2.1217 1.2758 1.2758 1.3352 1.3352 1.0223 1.0223 0.8419 0.8419 0.6703 0.6703 0.6474 0.5968 0.5968 0.5598 0.5598 0.5433 0.1072 0.4077 0.2832 0.2832 0.3590 0.3345 0.3084 0.3001 0.2688 0.2576 0.2514 0.2401 0.2463 0.2059 0.2035 0.1917 0.1800 0.1693 0.1670 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.87405697 Ewald energy TEWEN = 354301.30593588 -Hartree energ DENC = -404174.10579837 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.83361073 PAW double counting = 61516.80657157 -59895.06569040 entropy T*S EENTRO = 0.00097297 eigenvalues EBANDS = -2579.78736883 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.18707616 eV energy without entropy = -417.18804914 energy(sigma->0) = -417.18740049 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11410 total energy-change (2. order) :-0.5954368E-01 (-0.2597552E-03) number of electron 674.0000010 magnetization 0.0218063 augmentation part 200.2211622 magnetization 0.0250186 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.060833 electrons x Angstroem Tr[quadrupol] -14319.196729 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000108 eV added-field ion interaction 2.512304 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16173E-01 rms(broyden)= 0.16172E-01 rms(prec ) = 0.17836E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4891 23.6187 9.6237 2.5071 2.5071 2.2355 2.2355 1.9946 1.4065 1.4065 1.2722 1.2722 1.0149 1.0149 0.8603 0.8603 0.7263 0.7263 0.6885 0.5972 0.5972 0.5576 0.5576 0.5799 0.4631 0.1072 0.3731 0.3604 0.2832 0.2832 0.3188 0.3050 0.2993 0.2691 0.2544 0.2508 0.2401 0.2452 0.2059 0.2035 0.1917 0.1800 0.1693 0.1670 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.16453355 Ewald energy TEWEN = 354301.30593588 -Hartree energ DENC = -404173.01650618 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.78092025 PAW double counting = 61519.31062025 -59897.59377317 entropy T*S EENTRO = 0.00069233 eigenvalues EBANDS = -2580.14967606 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.24661984 eV energy without entropy = -417.24731217 energy(sigma->0) = -417.24685062 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11060 total energy-change (2. order) :-0.6089040E-01 (-0.1430443E-03) number of electron 674.0000010 magnetization -0.1052928 augmentation part 200.2209159 magnetization -0.0929065 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.052311 electrons x Angstroem Tr[quadrupol] -14319.162264 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000080 eV added-field ion interaction 2.004277 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10270E-01 rms(broyden)= 0.10269E-01 rms(prec ) = 0.12314E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5085 23.8140 10.6311 2.7051 2.7051 2.2344 2.2344 1.8268 1.8268 1.2701 1.2701 1.1680 1.0017 1.0017 0.9860 0.8510 0.8510 0.7315 0.7315 0.5981 0.5981 0.5563 0.5563 0.5676 0.5676 0.4327 0.1072 0.3681 0.2832 0.2832 0.3450 0.3103 0.3018 0.2877 0.2689 0.2524 0.2493 0.2401 0.2443 0.2059 0.2035 0.1917 0.1800 0.1693 0.1670 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.65653456 Ewald energy TEWEN = 354301.30593588 -Hartree energ DENC = -404172.40795546 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.71737754 PAW double counting = 61516.12430794 -59894.43685216 entropy T*S EENTRO = 0.00063948 eigenvalues EBANDS = -2580.21813134 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.30751024 eV energy without entropy = -417.30814972 energy(sigma->0) = -417.30772340 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11011 total energy-change (2. order) :-0.4626544E-01 (-0.7871474E-04) number of electron 674.0000010 magnetization -0.0765481 augmentation part 200.2228524 magnetization -0.0449882 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.045457 electrons x Angstroem Tr[quadrupol] -14319.145287 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000060 eV added-field ion interaction 1.606048 eV (added to PSCEN) Broyden mixing: rms(total) = 0.97183E-02 rms(broyden)= 0.97180E-02 rms(prec ) = 0.10408E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5544 23.8853 11.2694 2.6377 2.6377 2.0262 2.0262 1.8612 1.5115 1.5115 0.8362 0.8362 0.8305 0.8305 0.7244 0.7244 0.5480 0.5480 0.5992 0.5992 0.4761 0.4761 0.1204 0.3863 0.3605 0.3339 0.3298 0.1691 0.1671 0.1798 0.1916 0.2033 0.2060 0.3102 0.2971 0.2748 0.2680 0.2534 0.2480 0.2402 0.2417 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.25832576 Ewald energy TEWEN = 354301.30593588 -Hartree energ DENC = -404172.03271416 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.66728849 PAW double counting = 61513.18899751 -59891.52415975 entropy T*S EENTRO = 0.00070625 eigenvalues EBANDS = -2580.16878899 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.35377568 eV energy without entropy = -417.35448193 energy(sigma->0) = -417.35401110 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9643 total energy-change (2. order) :-0.1703819E-01 (-0.1654486E-04) number of electron 674.0000010 magnetization -0.0383615 augmentation part 200.2226611 magnetization -0.0120660 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.040729 electrons x Angstroem Tr[quadrupol] -14319.148101 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000049 eV added-field ion interaction 1.439025 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77486E-02 rms(broyden)= 0.77485E-02 rms(prec ) = 0.92765E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5476 23.7708 11.6159 2.7056 2.7056 2.0445 2.0445 1.8869 1.5083 1.5083 0.9690 0.9690 0.8135 0.8135 0.7429 0.7429 0.5423 0.5423 0.6263 0.6263 0.5331 0.5331 0.4558 0.1193 0.3759 0.3548 0.1690 0.1671 0.1798 0.1917 0.2034 0.2062 0.3324 0.3221 0.3082 0.2995 0.2703 0.2673 0.2536 0.2477 0.2401 0.2420 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.09131452 Ewald energy TEWEN = 354301.30593588 -Hartree energ DENC = -404172.41426785 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.65242414 PAW double counting = 61514.05120898 -59892.39623437 entropy T*S EENTRO = 0.00064270 eigenvalues EBANDS = -2579.61247119 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.37081388 eV energy without entropy = -417.37145658 energy(sigma->0) = -417.37102811 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8661 total energy-change (2. order) :-0.6234573E-02 (-0.6745113E-05) number of electron 674.0000010 magnetization -0.0325619 augmentation part 200.2222254 magnetization -0.0153513 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.036596 electrons x Angstroem Tr[quadrupol] -14319.155921 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000039 eV added-field ion interaction 1.183796 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66094E-02 rms(broyden)= 0.66093E-02 rms(prec ) = 0.87003E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5326 23.7529 11.7646 2.7411 2.7411 2.0437 2.0437 1.9752 1.5090 1.5090 1.0233 0.9796 0.8242 0.8242 0.7536 0.7536 0.6862 0.6862 0.5434 0.5434 0.5372 0.5372 0.4764 0.3997 0.1239 0.3609 0.3403 0.3338 0.1690 0.1671 0.1798 0.1917 0.2034 0.2060 0.3178 0.3088 0.2987 0.2691 0.2670 0.2535 0.2476 0.2400 0.2416 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.83609416 Ewald energy TEWEN = 354301.30593588 -Hartree energ DENC = -404173.04145346 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.64990912 PAW double counting = 61514.13592567 -59892.47396111 entropy T*S EENTRO = 0.00064290 eigenvalues EBANDS = -2578.74077492 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.37704845 eV energy without entropy = -417.37769135 energy(sigma->0) = -417.37726275 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7785 total energy-change (2. order) :-0.3358514E-02 (-0.3179546E-05) number of electron 674.0000010 magnetization -0.0334233 augmentation part 200.2220789 magnetization -0.0199160 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.033464 electrons x Angstroem Tr[quadrupol] -14319.164500 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000033 eV added-field ion interaction 0.982645 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48989E-02 rms(broyden)= 0.48987E-02 rms(prec ) = 0.65708E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5277 23.7474 11.8851 2.7945 2.7945 2.0353 2.0353 2.1122 1.5051 1.5051 1.4537 0.8457 0.8457 0.8674 0.8674 0.6988 0.6988 0.6796 0.5487 0.5487 0.6017 0.6017 0.5190 0.4348 0.1318 0.3730 0.3550 0.3377 0.3342 0.1690 0.1671 0.1798 0.1916 0.2032 0.2058 0.3070 0.3019 0.2925 0.2683 0.2653 0.2536 0.2475 0.2400 0.2415 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.63495018 Ewald energy TEWEN = 354301.30593588 -Hartree energ DENC = -404173.61058263 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.64922946 PAW double counting = 61513.91732543 -59892.24961162 entropy T*S EENTRO = 0.00064748 eigenvalues EBANDS = -2577.97893446 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.38040697 eV energy without entropy = -417.38105444 energy(sigma->0) = -417.38062279 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7454 total energy-change (2. order) :-0.1857632E-02 (-0.2390184E-05) number of electron 674.0000010 magnetization -0.0209021 augmentation part 200.2222323 magnetization -0.0096466 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.031103 electrons x Angstroem Tr[quadrupol] -14319.177705 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000028 eV added-field ion interaction 0.913309 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32826E-02 rms(broyden)= 0.32823E-02 rms(prec ) = 0.39425E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5187 23.7312 11.9701 3.0085 2.7266 2.0216 2.0216 2.2429 1.6842 1.5181 1.5181 0.8473 0.8473 0.9077 0.9077 0.7342 0.7342 0.5439 0.5439 0.6356 0.6356 0.6431 0.5382 0.4360 0.4035 0.1339 0.3627 0.3627 0.3338 0.1691 0.1670 0.1798 0.1916 0.2057 0.2031 0.3187 0.3124 0.2981 0.2747 0.2668 0.2530 0.2584 0.2473 0.2400 0.2412 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.56561871 Ewald energy TEWEN = 354301.30593588 -Hartree energ DENC = -404174.19362831 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.64956834 PAW double counting = 61513.70911191 -59892.04044644 entropy T*S EENTRO = 0.00067902 eigenvalues EBANDS = -2577.32973702 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.38226460 eV energy without entropy = -417.38294362 energy(sigma->0) = -417.38249094 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7450 total energy-change (2. order) :-0.1070574E-02 (-0.2546298E-05) number of electron 674.0000010 magnetization -0.0042028 augmentation part 200.2223656 magnetization 0.0027994 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.028175 electrons x Angstroem Tr[quadrupol] -14319.185866 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000023 eV added-field ion interaction 0.659199 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19986E-02 rms(broyden)= 0.19983E-02 rms(prec ) = 0.21312E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3759 16.3227 12.0017 3.0420 2.3876 2.0365 1.6392 1.6392 1.4832 1.4832 1.2388 0.8245 0.8245 0.9166 0.6433 0.6433 0.5005 0.5005 0.5422 0.5422 0.5515 0.4169 0.1354 0.3872 0.3613 0.3613 0.3192 0.3121 0.3011 0.1691 0.1669 0.1795 0.2037 0.1915 0.2707 0.2677 0.2577 0.2357 0.2411 0.2491 0.2471 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.31151355 Ewald energy TEWEN = 354301.30593588 -Hartree energ DENC = -404174.92407712 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.65132602 PAW double counting = 61513.69224850 -59892.02520844 entropy T*S EENTRO = 0.00067390 eigenvalues EBANDS = -2576.34638078 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.38333517 eV energy without entropy = -417.38400907 energy(sigma->0) = -417.38355980 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6775 total energy-change (2. order) :-0.1225687E-03 (-0.1247623E-05) number of electron 674.0000010 magnetization -0.0020161 augmentation part 200.2221720 magnetization 0.0011731 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.025314 electrons x Angstroem Tr[quadrupol] -14319.238892 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000019 eV added-field ion interaction 1.498582 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12616E-02 rms(broyden)= 0.12611E-02 rms(prec ) = 0.15372E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3776 16.5326 12.0545 3.3892 2.4243 1.6400 1.6400 1.9604 1.4898 1.4898 1.4032 1.0172 0.8218 0.8218 0.7019 0.7019 0.5654 0.5654 0.5028 0.5028 0.5446 0.4807 0.4194 0.1346 0.3749 0.3547 0.3495 0.3162 0.3034 0.3034 0.1691 0.1669 0.1794 0.2032 0.1915 0.2697 0.2677 0.2561 0.2368 0.2411 0.2450 0.2488 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.15090075 Ewald energy TEWEN = 354301.30593588 -Hartree energ DENC = -404175.44447517 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.65420168 PAW double counting = 61513.65679335 -59891.98634696 entropy T*S EENTRO = 0.00068353 eigenvalues EBANDS = -2576.67178411 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.38345774 eV energy without entropy = -417.38414127 energy(sigma->0) = -417.38368558 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6612 total energy-change (2. order) :-0.3301646E-03 (-0.7198776E-06) number of electron 674.0000010 magnetization -0.0064752 augmentation part 200.2220001 magnetization -0.0039525 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.022352 electrons x Angstroem Tr[quadrupol] -14319.264026 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000015 eV added-field ion interaction 1.723416 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13253E-02 rms(broyden)= 0.13250E-02 rms(prec ) = 0.19079E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3976 17.2594 11.9711 3.9370 2.4067 2.0989 1.6143 1.6143 1.5849 1.5849 1.2694 1.2694 0.8289 0.8289 0.8585 0.7379 0.5742 0.5742 0.4976 0.4976 0.5543 0.5543 0.1257 0.3990 0.3990 0.3733 0.3733 0.3274 0.1669 0.1691 0.1795 0.3142 0.2029 0.1914 0.3009 0.2974 0.2697 0.2672 0.2560 0.2364 0.2410 0.2486 0.2447 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.37573894 Ewald energy TEWEN = 354301.30593588 -Hartree energ DENC = -404175.80950000 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.65526610 PAW double counting = 61513.58437616 -59891.91486148 entropy T*S EENTRO = 0.00067814 eigenvalues EBANDS = -2576.53205495 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.38378790 eV energy without entropy = -417.38446604 energy(sigma->0) = -417.38401395 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5699 total energy-change (2. order) :-0.3193272E-03 (-0.4603808E-06) number of electron 674.0000010 magnetization -0.0060144 augmentation part 200.2219830 magnetization -0.0028744 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.021669 electrons x Angstroem Tr[quadrupol] -14319.273509 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000014 eV added-field ion interaction 1.799992 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85463E-03 rms(broyden)= 0.85399E-03 rms(prec ) = 0.94134E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3942 17.3246 11.9870 4.1578 2.4100 1.6119 1.6119 2.1402 1.5186 1.5186 1.5125 1.5125 0.8306 0.8306 0.9162 0.7572 0.5833 0.5833 0.5031 0.5031 0.5680 0.5680 0.0753 0.4715 0.3919 0.3919 0.3836 0.3752 0.1691 0.1671 0.1795 0.2029 0.1914 0.3255 0.3139 0.3015 0.2974 0.2702 0.2671 0.2560 0.2363 0.2410 0.2486 0.2445 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.45231626 Ewald energy TEWEN = 354301.30593588 -Hartree energ DENC = -404175.97754272 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.65550477 PAW double counting = 61513.47155366 -59891.80229816 entropy T*S EENTRO = 0.00068821 eigenvalues EBANDS = -2576.44089846 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.38410723 eV energy without entropy = -417.38479544 energy(sigma->0) = -417.38433663 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6057 total energy-change (2. order) :-0.2054895E-03 (-0.3956024E-06) number of electron 674.0000010 magnetization -0.0084191 augmentation part 200.2218958 magnetization -0.0054860 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.021652 electrons x Angstroem Tr[quadrupol] -14319.274472 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000014 eV added-field ion interaction 1.798615 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15833E-02 rms(broyden)= 0.15830E-02 rms(prec ) = 0.22274E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3978 18.1276 11.9828 4.1571 2.4677 1.6312 1.6312 2.1299 1.6202 1.6202 1.5265 1.5265 0.8356 0.8356 0.9175 0.7941 0.6080 0.6080 0.0392 0.5038 0.5038 0.5886 0.5618 0.4815 0.4197 0.4197 0.3762 0.3762 0.1671 0.1691 0.1795 0.1914 0.2030 0.3297 0.3194 0.3059 0.3010 0.2860 0.2690 0.2679 0.2337 0.2563 0.2485 0.2444 0.2401 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.45093949 Ewald energy TEWEN = 354301.30593588 -Hartree energ DENC = -404176.10301623 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.65578628 PAW double counting = 61513.37811162 -59891.70884878 entropy T*S EENTRO = 0.00069160 eigenvalues EBANDS = -2576.31454589 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.38431272 eV energy without entropy = -417.38500432 energy(sigma->0) = -417.38454325 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3955 total energy-change (2. order) :-0.1129338E-03 (-0.9590290E-07) number of electron 674.0000010 magnetization -0.0087258 augmentation part 200.2218346 magnetization -0.0053146 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.021607 electrons x Angstroem Tr[quadrupol] -14319.272623 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000014 eV added-field ion interaction 1.794878 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12808E-02 rms(broyden)= 0.12805E-02 rms(prec ) = 0.17801E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2618 12.4767 10.8400 3.2879 2.3341 2.1962 1.4670 1.4670 1.7517 1.0866 1.0866 1.1153 0.8037 0.8037 0.8052 0.7190 0.5389 0.5389 0.0421 0.5915 0.5915 0.5451 0.5003 0.3850 0.3850 0.3804 0.1794 0.1691 0.1671 0.1920 0.3396 0.3241 0.3048 0.2958 0.2298 0.2695 0.2652 0.2629 0.2398 0.2443 0.2481 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.44720159 Ewald energy TEWEN = 354301.30593588 -Hartree energ DENC = -404176.12983607 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.65578764 PAW double counting = 61513.27908672 -59891.60954605 entropy T*S EENTRO = 0.00068866 eigenvalues EBANDS = -2576.28437734 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.38442565 eV energy without entropy = -417.38511431 energy(sigma->0) = -417.38465521 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2855 total energy-change (2. order) :-0.7215223E-04 (-0.1608150E-07) number of electron 674.0000010 magnetization -0.0078239 augmentation part 200.2218771 magnetization -0.0045552 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.021699 electrons x Angstroem Tr[quadrupol] -14319.268563 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000014 eV added-field ion interaction 1.802508 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73594E-03 rms(broyden)= 0.73528E-03 rms(prec ) = 0.84139E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2607 12.6877 10.6216 3.7421 2.3127 2.3127 1.8336 1.4449 1.4449 1.2837 1.0863 1.0863 0.8976 0.7855 0.7855 0.8075 0.5358 0.5358 0.0362 0.5852 0.5852 0.5589 0.5163 0.3954 0.3731 0.3731 0.1691 0.1671 0.1793 0.1918 0.3445 0.3383 0.3217 0.3054 0.2931 0.2304 0.2692 0.2659 0.2556 0.2384 0.2443 0.2480 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.45483147 Ewald energy TEWEN = 354301.30593588 -Hartree energ DENC = -404176.05171792 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.65549177 PAW double counting = 61513.29845470 -59891.62897692 entropy T*S EENTRO = 0.00068604 eigenvalues EBANDS = -2576.36983613 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.38449781 eV energy without entropy = -417.38518384 energy(sigma->0) = -417.38472649 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3748 total energy-change (2. order) :-0.1277290E-03 (-0.6882128E-07) number of electron 674.0000010 magnetization -0.0054618 augmentation part 200.2218853 magnetization -0.0025861 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.021449 electrons x Angstroem Tr[quadrupol] -14319.266583 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000013 eV added-field ion interaction 1.781763 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61078E-03 rms(broyden)= 0.61000E-03 rms(prec ) = 0.67750E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2613 12.6887 10.6156 3.8313 2.5704 2.5704 1.4341 1.4341 1.8216 1.6053 1.0879 1.0879 0.7869 0.7869 0.8746 0.8080 0.5496 0.5496 0.6259 0.0350 0.5901 0.5702 0.5197 0.4167 0.4167 0.3920 0.3710 0.3411 0.1671 0.1692 0.1792 0.1919 0.2007 0.3252 0.3045 0.2972 0.2308 0.2691 0.2658 0.2582 0.2484 0.2414 0.2437 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.43408711 Ewald energy TEWEN = 354301.30593588 -Hartree energ DENC = -404176.09986755 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.65554894 PAW double counting = 61513.26061396 -59891.59134134 entropy T*S EENTRO = 0.00068595 eigenvalues EBANDS = -2576.30092180 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.38462554 eV energy without entropy = -417.38531148 energy(sigma->0) = -417.38485419 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3881 total energy-change (2. order) :-0.1501286E-03 (-0.7480399E-07) number of electron 674.0000010 magnetization -0.0028711 augmentation part 200.2218406 magnetization -0.0006301 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.021584 electrons x Angstroem Tr[quadrupol] -14319.259432 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000014 eV added-field ion interaction 1.728606 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39943E-03 rms(broyden)= 0.39825E-03 rms(prec ) = 0.40702E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2640 12.7435 10.7056 4.1211 2.6666 2.6666 1.4438 1.4438 1.7535 1.7535 1.1278 1.1278 0.7815 0.7815 0.8178 0.8178 0.7920 0.5510 0.5510 0.0342 0.5729 0.5729 0.5637 0.5003 0.4126 0.3907 0.3907 0.1671 0.1692 0.1788 0.1915 0.1915 0.3540 0.3376 0.3204 0.3051 0.2961 0.2303 0.2691 0.2658 0.2567 0.2483 0.2415 0.2438 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.38093043 Ewald energy TEWEN = 354301.30593588 -Hartree energ DENC = -404176.10167958 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.65548500 PAW double counting = 61513.27292358 -59891.60387049 entropy T*S EENTRO = 0.00068297 eigenvalues EBANDS = -2576.24581677 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.38477566 eV energy without entropy = -417.38545864 energy(sigma->0) = -417.38500332 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3851 total energy-change (2. order) :-0.1529659E-03 (-0.7734673E-07) number of electron 674.0000010 magnetization -0.0022102 augmentation part 200.2217767 magnetization -0.0007518 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.021748 electrons x Angstroem Tr[quadrupol] -14319.249331 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000014 eV added-field ion interaction 1.611924 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26204E-03 rms(broyden)= 0.26024E-03 rms(prec ) = 0.27915E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2727 12.6802 10.6620 4.4241 2.8758 2.6515 2.0621 1.4812 1.4812 1.7530 1.1606 1.1606 0.9378 0.7918 0.7918 0.8004 0.8004 0.8004 0.5288 0.5288 0.0363 0.5991 0.5477 0.5477 0.5091 0.3957 0.3957 0.3855 0.1671 0.1692 0.1791 0.1901 0.1901 0.3398 0.3263 0.3058 0.2990 0.2931 0.2282 0.2687 0.2659 0.2523 0.2483 0.2415 0.2438 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.26424837 Ewald energy TEWEN = 354301.30593588 -Hartree energ DENC = -404176.12697334 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.65553671 PAW double counting = 61513.28285170 -59891.61399999 entropy T*S EENTRO = 0.00068440 eigenvalues EBANDS = -2576.10384569 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.38492863 eV energy without entropy = -417.38561303 energy(sigma->0) = -417.38515676 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3240 total energy-change (2. order) :-0.1285309E-03 (-0.3464678E-07) number of electron 674.0000010 magnetization -0.0033583 augmentation part 200.2217446 magnetization -0.0022765 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.021805 electrons x Angstroem Tr[quadrupol] -14319.242659 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000014 eV added-field ion interaction 1.551071 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24037E-03 rms(broyden)= 0.23840E-03 rms(prec ) = 0.27656E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1101 12.1292 4.1729 4.1729 2.4495 2.4495 1.6198 1.1585 1.1585 1.2867 1.2867 0.9472 0.9472 0.7887 0.7887 0.5583 0.5583 0.6653 0.6653 0.0250 0.6067 0.5608 0.5347 0.4215 0.3937 0.3611 0.1672 0.1693 0.1908 0.1908 0.3328 0.3236 0.3031 0.2214 0.2793 0.2678 0.2661 0.2506 0.2506 0.2446 0.2411 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.20339524 Ewald energy TEWEN = 354301.30593588 -Hartree energ DENC = -404176.12465515 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.65545754 PAW double counting = 61513.27666051 -59891.60782945 entropy T*S EENTRO = 0.00068229 eigenvalues EBANDS = -2576.04533734 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.38505716 eV energy without entropy = -417.38573945 energy(sigma->0) = -417.38528459 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2960 total energy-change (2. order) :-0.7748760E-04 (-0.2768532E-07) number of electron 674.0000010 magnetization -0.0033561 augmentation part 200.2217555 magnetization -0.0021841 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.021936 electrons x Angstroem Tr[quadrupol] -14319.234125 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000014 eV added-field ion interaction 1.429532 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24383E-03 rms(broyden)= 0.24189E-03 rms(prec ) = 0.25053E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1224 12.1218 4.6208 4.6208 2.4616 2.4616 1.6362 1.1259 1.1259 1.1859 1.1859 1.1117 0.9611 0.9047 0.9047 0.7320 0.0243 0.5603 0.5603 0.6430 0.6430 0.5498 0.5498 0.5317 0.3971 0.3971 0.1671 0.1693 0.1888 0.1888 0.2041 0.3477 0.3319 0.3205 0.3030 0.2729 0.2677 0.2594 0.2383 0.2517 0.2489 0.2419 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.08185518 Ewald energy TEWEN = 354301.30593588 -Hartree energ DENC = -404176.12272654 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.65535401 PAW double counting = 61513.27057512 -59891.60176976 entropy T*S EENTRO = 0.00068324 eigenvalues EBANDS = -2575.92567510 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.38513465 eV energy without entropy = -417.38581789 energy(sigma->0) = -417.38536240 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3274 total energy-change (2. order) :-0.7502147E-04 (-0.4249471E-07) number of electron 674.0000010 magnetization -0.0019516 augmentation part 200.2217574 magnetization -0.0008694 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.022045 electrons x Angstroem Tr[quadrupol] -14319.225250 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000014 eV added-field ion interaction 1.305053 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22233E-03 rms(broyden)= 0.22021E-03 rms(prec ) = 0.22369E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1573 12.1564 5.2319 5.2319 2.7352 2.2520 2.0016 1.1840 1.1840 1.4537 1.1849 1.1849 0.9304 0.9304 0.8872 0.7449 0.6719 0.6719 0.5569 0.5569 0.0239 0.5660 0.5660 0.5314 0.4333 0.3912 0.3697 0.3525 0.1672 0.1693 0.1848 0.1905 0.1905 0.3196 0.3180 0.3018 0.2729 0.2675 0.2594 0.2376 0.2420 0.2518 0.2483 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.95737652 Ewald energy TEWEN = 354301.30593588 -Hartree energ DENC = -404176.12262879 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.65529245 PAW double counting = 61513.27349959 -59891.60472466 entropy T*S EENTRO = 0.00068247 eigenvalues EBANDS = -2575.80127645 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.38520967 eV energy without entropy = -417.38589215 energy(sigma->0) = -417.38543716 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3533 total energy-change (2. order) :-0.5954441E-04 (-0.5936759E-07) number of electron 674.0000010 magnetization -0.0012078 augmentation part 200.2217574 magnetization -0.0005727 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.022311 electrons x Angstroem Tr[quadrupol] -14319.185907 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000015 eV added-field ion interaction 0.588563 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20176E-03 rms(broyden)= 0.19942E-03 rms(prec ) = 0.26150E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1638 12.2003 6.1081 4.7253 2.9997 2.1516 2.1516 1.2787 1.2787 1.4547 1.1770 1.1770 0.9390 0.9390 0.8860 0.7763 0.0209 0.6920 0.6369 0.6369 0.5507 0.5507 0.6012 0.5029 0.5029 0.4030 0.4030 0.3531 0.3531 0.1672 0.1693 0.1800 0.1901 0.1901 0.3213 0.3072 0.2945 0.2710 0.2662 0.2372 0.2420 0.2563 0.2519 0.2482 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.24088664 Ewald energy TEWEN = 354301.30593588 -Hartree energ DENC = -404176.12511926 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.65525885 PAW double counting = 61513.29538973 -59891.62675391 entropy T*S EENTRO = 0.00068358 eigenvalues EBANDS = -2575.08218406 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.38526921 eV energy without entropy = -417.38595280 energy(sigma->0) = -417.38549708 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3036 total energy-change (2. order) :-0.2885621E-04 (-0.2684819E-07) number of electron 674.0000010 magnetization -0.0014716 augmentation part 200.2217443 magnetization -0.0010743 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.022218 electrons x Angstroem Tr[quadrupol] -14319.174795 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000014 eV added-field ion interaction 0.387250 eV (added to PSCEN) Broyden mixing: rms(total) = 0.88156E-04 rms(broyden)= 0.82645E-04 rms(prec ) = 0.10338E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1753 12.2966 5.9457 5.5165 3.0302 2.2835 2.2448 1.2501 1.2501 1.4470 1.1195 1.1195 1.1073 0.8789 0.8789 0.8287 0.7083 0.7083 0.7055 0.0262 0.5361 0.5361 0.5819 0.5819 0.5082 0.5082 0.4057 0.4057 0.3547 0.3547 0.1673 0.1695 0.1812 0.1891 0.1891 0.3206 0.3077 0.2947 0.2713 0.2664 0.2373 0.2575 0.2420 0.2511 0.2483 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.03957318 Ewald energy TEWEN = 354301.30593588 -Hartree energ DENC = -404176.11905159 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.65523324 PAW double counting = 61513.30455893 -59891.63589944 entropy T*S EENTRO = 0.00068183 eigenvalues EBANDS = -2574.88696342 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.38529807 eV energy without entropy = -417.38597990 energy(sigma->0) = -417.38552535 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2496 total energy-change (2. order) :-0.1026327E-04 (-0.1336139E-07) number of electron 674.0000010 magnetization -0.0003280 augmentation part 200.2217436 magnetization 0.0001001 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.022164 electrons x Angstroem Tr[quadrupol] -14319.171278 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000014 eV added-field ion interaction 0.320173 eV (added to PSCEN) Broyden mixing: rms(total) = 0.82742E-04 rms(broyden)= 0.76859E-04 rms(prec ) = 0.87030E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2493 12.2056 6.7742 6.3203 3.0413 2.4007 1.9978 1.4216 1.4216 1.1911 0.9913 0.8676 0.0231 0.7756 0.7756 0.7199 0.6653 0.6653 0.5321 0.5321 0.5895 0.5437 0.5437 0.4260 0.1672 0.1692 0.3698 0.3698 0.1890 0.2004 0.3340 0.3340 0.3066 0.3070 0.2865 0.2722 0.2664 0.2369 0.2388 0.2476 0.2540 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.97249586 Ewald energy TEWEN = 354301.30593588 -Hartree energ DENC = -404176.12133674 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.65524141 PAW double counting = 61513.29787359 -59891.62915026 entropy T*S EENTRO = 0.00068230 eigenvalues EBANDS = -2574.81768368 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.38530833 eV energy without entropy = -417.38599063 energy(sigma->0) = -417.38553577 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2946 total energy-change (2. order) :-0.1336986E-04 (-0.2493151E-07) number of electron 674.0000010 magnetization -0.0003080 augmentation part 200.2217234 magnetization -0.0002073 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.022031 electrons x Angstroem Tr[quadrupol] -14319.170921 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000014 eV added-field ion interaction 0.318253 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66657E-04 rms(broyden)= 0.59195E-04 rms(prec ) = 0.84366E-04 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2411 12.2266 6.8083 6.3218 3.0587 2.3955 2.1760 1.4878 1.4878 1.1750 1.0141 0.8697 0.0215 0.7794 0.7794 0.7147 0.7147 0.5371 0.5371 0.6809 0.6439 0.5632 0.5061 0.5061 0.1672 0.1692 0.3999 0.3611 0.3611 0.1894 0.1971 0.3409 0.2313 0.3111 0.3045 0.2885 0.2868 0.2383 0.2478 0.2614 0.2681 0.2540 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.97057675 Ewald energy TEWEN = 354301.30593588 -Hartree energ DENC = -404176.12944310 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.65529850 PAW double counting = 61513.29950211 -59891.63069897 entropy T*S EENTRO = 0.00068176 eigenvalues EBANDS = -2574.80780795 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.38532170 eV energy without entropy = -417.38600347 energy(sigma->0) = -417.38554896 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2340 total energy-change (2. order) :-0.3511275E-05 (-0.6839849E-08) number of electron 674.0000010 magnetization -0.0003080 augmentation part 200.2217234 magnetization -0.0002073 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.022005 electrons x Angstroem Tr[quadrupol] -14319.170834 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000014 eV added-field ion interaction 0.317887 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.97021037 Ewald energy TEWEN = 354301.30593588 -Hartree energ DENC = -404176.12996422 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.65530218 PAW double counting = 61513.29819507 -59891.62936594 entropy T*S EENTRO = 0.00068199 eigenvalues EBANDS = -2574.80695385 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.38532522 eV energy without entropy = -417.38600720 energy(sigma->0) = -417.38555254 -------------------------------------------------------------------------------------------------------- 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 -73.9250 2 -73.9162 3 -73.9229 4 -73.9380 5 -73.9224 6 -73.9260 7 -73.9242 8 -73.9216 9 -73.9449 10 -73.9161 11 -73.9278 12 -73.9169 13 -73.9363 14 -73.9326 15 -73.9307 16 -73.9171 17 -74.4411 18 -74.4524 19 -74.4277 20 -74.4379 21 -74.4403 22 -74.4468 23 -74.4326 24 -74.4528 25 -74.4344 26 -74.4371 27 -74.4472 28 -74.4419 29 -74.4517 30 -74.4514 31 -74.4524 32 -74.4407 33 -74.4553 34 -74.4398 35 -74.4635 36 -74.4448 37 -74.4449 38 -74.4308 39 -74.4432 40 -74.4498 41 -74.4316 42 -74.4337 43 -74.4411 44 -74.4322 45 -74.4256 46 -74.4411 47 -74.4740 48 -74.4347 49 -73.9317 50 -73.9322 51 -73.9754 52 -73.9432 53 -74.0635 54 -73.8921 55 -73.9465 56 -73.9362 57 -73.9435 58 -73.9286 59 -73.9287 60 -73.9219 61 -73.9340 62 -73.9703 63 -73.8962 64 -73.9331 65 -40.0843 66 -39.4664 67 -39.5165 68 -40.3253 69 -76.4599 70 -76.5849 71 -76.6633 72 -75.7661 73 -94.9100 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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) -37.72658 E6 (eV) : -19.9502 E8 (eV) : -17.7764 % E8 : 47.12 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65234 1353.65234 1353.65234 Ewald 389732.66148389370.09154************ -253.38544 -215.82827 -12.58357 Hartree400010.33196399701.88831************ -186.87961 -184.56868 17.15391 E(xc) -2991.11387 -2991.16933 -3009.13520 -0.25932 -0.15739 -0.12916 Local ************************808190.51751 425.69537 403.78338 -8.44769 n-local 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-.175E+02 -.191E-04 -.599E-04 0.358E-03 ----------------------------------------------------------------------------------------------- -.378E+02 -.140E+02 0.123E+02 0.568E-13 -.213E-12 0.387E-11 0.378E+02 0.140E+02 -.122E+02 0.113E-03 -.293E-03 -.902E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 10.99787 6.36548 0.02272 0.005319 -0.001794 -0.003082 9.61528 8.76670 0.01831 0.004993 0.000212 0.007713 8.22956 6.36693 0.02872 0.001355 -0.004753 -0.010164 6.84199 8.76586 0.03677 -0.002491 0.003147 -0.005807 12.38165 3.96430 0.02293 0.003699 -0.006005 -0.013620 10.99976 1.56152 0.03327 0.002014 0.002180 0.000106 9.61467 3.96488 0.02939 0.003033 -0.002762 -0.008255 2.68415 1.56264 0.01720 -0.004652 0.006705 -0.010909 15.15759 8.76623 0.04116 0.003299 0.000636 -0.003243 13.76895 6.36813 0.02073 0.001873 -0.002124 -0.002719 12.38334 8.76652 0.02566 0.003608 -0.000063 0.007559 5.45705 6.36686 0.02587 -0.001217 -0.002018 -0.012846 8.22820 1.56306 0.02992 0.000323 -0.000211 0.001497 6.84500 3.96375 0.02777 -0.000745 0.001933 -0.013704 5.45701 1.56221 0.02416 0.003402 0.002729 -0.004544 4.06994 3.96410 0.01546 -0.000351 0.000451 -0.017301 12.38321 7.16002 2.31910 0.000254 -0.006120 0.007274 10.99772 4.75484 2.32450 -0.010081 -0.001636 0.000063 9.61413 7.16242 2.31953 -0.007264 -0.000809 0.008442 13.76652 4.75748 2.30346 0.017230 0.005280 0.013931 10.99917 9.55951 2.32509 -0.004217 -0.007449 0.010610 4.06773 2.35587 2.30919 -0.001096 -0.001583 0.000344 8.23022 9.56101 2.31912 -0.007323 -0.009140 0.014177 12.38261 2.35054 2.32021 -0.003406 -0.004861 0.001442 8.22774 4.75865 2.32325 -0.010517 0.002859 0.006259 6.83858 7.15736 2.32848 -0.001000 -0.004126 0.020559 5.45363 4.75521 2.30955 0.000435 0.012050 0.026174 15.15749 7.15694 2.32694 0.006001 -0.013377 0.016252 9.61555 2.35151 2.32800 -0.000671 -0.002178 0.005449 13.76921 9.55776 2.33107 0.000803 -0.000778 0.005927 6.84272 2.35564 2.32347 -0.002720 -0.001010 -0.001780 16.54261 9.54656 2.34628 0.001477 -0.006919 0.007263 5.45495 3.14092 4.56455 0.010238 0.018288 -0.012803 4.06184 5.54461 4.55595 0.013407 -0.005454 0.000603 2.66582 3.14305 4.55830 0.022368 0.005223 -0.015774 12.37648 5.54581 4.56936 -0.001963 -0.005950 -0.030074 6.84433 0.75200 4.58943 -0.001560 -0.007598 -0.031746 10.99670 7.95125 4.58475 -0.000961 -0.006919 -0.030466 4.06625 0.75266 4.58134 -0.012732 -0.012863 -0.032658 13.76866 7.95760 4.58273 -0.005913 -0.015910 -0.017761 9.61389 5.54664 4.57884 -0.014522 -0.008600 -0.020020 8.23838 3.14561 4.58187 -0.017459 0.007279 -0.026961 6.83508 5.54614 4.57319 -0.009483 -0.008195 0.006942 10.99353 3.14107 4.59161 -0.023494 0.013289 -0.026837 8.22586 7.96057 4.57721 -0.005942 -0.024196 -0.011926 1.28978 0.74455 4.59095 0.001875 -0.020361 -0.025454 5.45425 7.93139 4.62101 -0.001404 -0.014995 -0.016332 9.61452 0.74339 4.59906 -0.002871 -0.001876 -0.029106 6.84722 3.91816 6.85430 0.002627 -0.000955 0.077997 5.44999 1.53352 6.88135 0.005496 -0.003738 -0.010657 4.04059 3.90989 6.81130 0.013961 -0.012774 0.042859 8.22538 1.53668 6.89720 -0.007151 0.001227 0.004623 5.44496 6.31790 6.89018 -0.007773 -0.011446 0.080899 15.14551 8.74319 6.90024 -0.008024 0.003563 0.001472 13.74343 6.34514 6.83667 -0.006350 -0.011896 0.033253 12.37728 8.74635 6.88782 -0.008545 -0.005250 -0.005302 2.66966 1.53340 6.87961 0.001663 -0.014025 -0.006991 12.36778 3.93971 6.87665 -0.004778 -0.006551 -0.004439 10.99052 1.53997 6.89925 -0.009315 -0.005803 -0.011443 9.60908 3.94015 6.90545 -0.013591 -0.012481 0.021682 9.60843 8.74514 6.88378 -0.014958 -0.025744 -0.014889 8.23265 6.34809 6.84544 -0.019631 -0.049644 0.115642 6.83970 8.74515 6.89745 0.009866 -0.010947 -0.017852 10.99161 6.34525 6.88357 -0.011417 -0.015621 -0.026140 8.41965 3.37629 9.51229 0.203004 -0.476631 0.728531 8.11594 5.31189 8.88252 -0.204597 0.051415 1.199390 5.47781 4.89507 9.65854 -0.005233 0.065503 0.120881 4.77692 6.28122 9.66532 -0.096481 0.234017 0.192971 8.02911 5.62947 9.88017 0.153379 0.320162 -0.201055 4.86097 5.47408 9.13332 0.072056 0.043565 -0.068767 8.53063 3.31136 10.51571 -0.065855 0.081606 -0.705555 6.32153 4.31788 11.14885 -0.022070 0.059598 -0.010527 7.76144 4.61567 11.14330 0.092769 -0.066779 -1.269275 ----------------------------------------------------------------------------------- total drift: -0.000352 -0.000120 -0.004148 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.1119012533 eV energy without entropy= -455.1125832389 energy(sigma->0) = -455.11212858 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.375 0.214 7.202 7.791 2 0.375 0.213 7.203 7.791 3 0.375 0.214 7.202 7.791 4 0.375 0.215 7.201 7.791 5 0.375 0.214 7.203 7.792 6 0.376 0.214 7.203 7.792 7 0.375 0.214 7.203 7.792 8 0.374 0.213 7.203 7.791 9 0.376 0.215 7.201 7.791 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 7.834 19 0.365 0.272 7.198 7.835 20 0.365 0.274 7.198 7.837 21 0.365 0.272 7.197 7.835 22 0.365 0.273 7.197 7.836 23 0.365 0.273 7.198 7.836 24 0.366 0.273 7.196 7.835 25 0.365 0.273 7.198 7.836 26 0.365 0.272 7.198 7.835 27 0.366 0.274 7.197 7.837 28 0.365 0.273 7.197 7.836 29 0.365 0.273 7.196 7.834 30 0.366 0.273 7.196 7.835 31 0.366 0.273 7.196 7.836 32 0.365 0.272 7.197 7.835 33 0.366 0.274 7.197 7.838 34 0.366 0.274 7.199 7.839 35 0.367 0.275 7.196 7.838 36 0.366 0.274 7.198 7.837 37 0.365 0.273 7.197 7.835 38 0.364 0.271 7.198 7.834 39 0.365 0.272 7.198 7.835 40 0.366 0.273 7.197 7.836 41 0.365 0.272 7.199 7.836 42 0.366 0.272 7.199 7.837 43 0.366 0.273 7.197 7.836 44 0.365 0.273 7.199 7.837 45 0.365 0.272 7.201 7.838 46 0.365 0.273 7.197 7.836 47 0.365 0.274 7.190 7.829 48 0.365 0.273 7.198 7.836 49 0.376 0.218 7.215 7.809 50 0.375 0.215 7.203 7.793 51 0.373 0.215 7.212 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 7.203 7.793 59 0.375 0.214 7.202 7.791 60 0.376 0.217 7.207 7.799 61 0.375 0.215 7.202 7.792 62 0.380 0.223 7.211 7.814 63 0.373 0.211 7.207 7.791 64 0.375 0.214 7.203 7.792 65 1.121 0.593 0.326 2.039 66 1.067 0.590 0.288 1.945 67 1.135 0.662 0.339 2.137 68 1.182 0.631 0.356 2.170 69 0.150 0.633 0.000 0.783 70 0.147 0.640 0.000 0.787 71 0.151 0.631 0.000 0.782 72 0.153 0.628 0.000 0.781 73 0.521 0.668 0.099 1.288 -------------------------------------------------- tot 29.31 21.28 462.24 512.83 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): 6094.742 User time (sec): 4862.966 System time (sec): 1231.776 Elapsed time (sec): 6105.560 Maximum memory used (kb): 218356. Average memory used (kb): N/A Minor page faults: 177093 Major page faults: 0 Voluntary context switches: 3473