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 2024.09.18 01:39:45 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 0.661 0.663 0.001- 11 2.77 2 2.77 3 2.77 7 2.77 10 2.77 5 2.77 17 2.79 18 2.79 19 2.79 2 0.411 0.913 0.001- 1 2.77 3 2.77 4 2.77 11 2.77 8 2.77 15 2.77 23 2.79 21 2.79 19 2.79 3 0.411 0.663 0.001- 14 2.77 7 2.77 1 2.77 2 2.77 4 2.77 12 2.77 19 2.79 25 2.79 26 2.79 4 0.161 0.913 0.001- 6 2.77 9 2.77 8 2.77 12 2.77 2 2.77 3 2.77 23 2.79 32 2.79 26 2.79 5 0.911 0.413 0.001- 8 2.77 16 2.77 7 2.77 6 2.77 1 2.77 10 2.77 18 2.79 24 2.79 20 2.79 6 0.911 0.163 0.001- 13 2.77 4 2.77 9 2.77 8 2.77 7 2.77 5 2.77 29 2.79 32 2.79 24 2.79 7 0.661 0.413 0.001- 6 2.77 5 2.77 3 2.77 14 2.77 1 2.77 13 2.77 18 2.79 29 2.79 25 2.79 8 0.161 0.163 0.001- 5 2.77 4 2.77 6 2.77 2 2.77 16 2.77 15 2.77 23 2.79 24 2.79 22 2.79 9 0.911 0.913 0.001- 12 2.77 13 2.77 4 2.77 10 2.77 6 2.77 11 2.77 30 2.79 32 2.79 28 2.79 10 0.911 0.663 0.001- 12 2.77 9 2.77 16 2.77 11 2.77 1 2.77 5 2.77 28 2.79 17 2.79 20 2.79 11 0.661 0.913 0.001- 13 2.77 10 2.77 1 2.77 9 2.77 15 2.77 2 2.77 30 2.79 21 2.79 17 2.79 12 0.161 0.663 0.001- 10 2.77 9 2.77 16 2.77 4 2.77 3 2.77 14 2.77 28 2.79 26 2.79 27 2.79 13 0.661 0.163 0.001- 6 2.77 9 2.77 11 2.77 15 2.77 7 2.77 14 2.77 29 2.79 30 2.79 31 2.79 14 0.411 0.413 0.001- 15 2.77 3 2.77 7 2.77 16 2.77 13 2.77 12 2.77 25 2.79 31 2.79 27 2.79 15 0.411 0.163 0.001- 14 2.77 13 2.77 11 2.77 16 2.77 2 2.77 8 2.77 21 2.79 31 2.79 22 2.79 16 0.161 0.413 0.001- 10 2.77 12 2.77 5 2.77 14 2.77 15 2.77 8 2.77 20 2.79 22 2.79 27 2.79 17 0.745 0.746 0.080- 40 2.75 38 2.76 36 2.76 28 2.77 20 2.77 18 2.77 30 2.77 19 2.77 21 2.77 10 2.79 1 2.79 11 2.79 18 0.745 0.496 0.080- 36 2.75 41 2.76 44 2.76 24 2.77 17 2.77 29 2.77 19 2.77 20 2.77 25 2.77 5 2.79 7 2.79 1 2.79 19 0.495 0.746 0.080- 38 2.76 45 2.76 41 2.77 18 2.77 21 2.77 25 2.77 23 2.77 17 2.77 26 2.77 3 2.79 1 2.79 2 2.79 20 0.995 0.496 0.080- 36 2.75 34 2.76 28 2.77 27 2.77 22 2.77 35 2.77 24 2.77 17 2.77 18 2.77 16 2.79 10 2.79 5 2.79 21 0.495 0.996 0.080- 39 2.76 37 2.76 38 2.76 23 2.77 19 2.77 31 2.77 30 2.77 17 2.77 22 2.77 11 2.79 15 2.79 2 2.79 22 0.245 0.247 0.080- 35 2.76 39 2.76 33 2.77 20 2.77 27 2.77 24 2.77 31 2.77 21 2.77 23 2.77 16 2.79 15 2.79 8 2.79 23 0.245 0.996 0.080- 39 2.76 46 2.76 45 2.76 21 2.77 32 2.77 24 2.77 19 2.77 22 2.77 26 2.77 4 2.79 8 2.79 2 2.79 24 0.995 0.247 0.080- 44 2.76 46 2.76 35 2.77 22 2.77 20 2.77 18 2.77 23 2.77 29 2.77 32 2.78 5 2.79 8 2.79 6 2.79 25 0.494 0.496 0.080- 41 2.76 42 2.76 43 2.77 26 2.77 31 2.77 27 2.77 19 2.77 29 2.77 18 2.77 14 2.79 3 2.79 7 2.79 26 0.245 0.746 0.080- 45 2.76 47 2.76 32 2.77 27 2.77 28 2.77 25 2.77 43 2.77 19 2.77 23 2.77 12 2.79 3 2.79 4 2.79 27 0.244 0.496 0.080- 34 2.76 43 2.76 20 2.77 28 2.77 33 2.77 22 2.77 26 2.77 31 2.77 25 2.77 12 2.79 16 2.79 14 2.79 28 0.995 0.746 0.080- 40 2.75 47 2.76 20 2.77 27 2.77 34 2.77 26 2.77 17 2.77 32 2.77 30 2.77 12 2.79 10 2.79 9 2.79 29 0.745 0.246 0.080- 42 2.75 44 2.76 48 2.76 18 2.77 25 2.77 30 2.77 31 2.77 24 2.77 32 2.77 6 2.79 13 2.79 7 2.79 30 0.745 0.996 0.080- 37 2.76 40 2.76 48 2.76 32 2.77 17 2.77 21 2.77 29 2.77 28 2.77 31 2.77 9 2.79 11 2.79 13 2.79 31 0.494 0.246 0.080- 42 2.75 37 2.76 33 2.77 22 2.77 25 2.77 27 2.77 21 2.77 29 2.77 30 2.77 15 2.79 14 2.79 13 2.79 32 0.995 0.996 0.080- 46 2.75 48 2.76 47 2.77 26 2.77 30 2.77 23 2.77 28 2.77 29 2.77 24 2.78 9 2.79 4 2.79 6 2.79 33 0.328 0.329 0.158- 35 2.76 22 2.77 31 2.77 34 2.77 27 2.77 43 2.77 37 2.77 42 2.77 39 2.78 49 2.80 51 2.80 50 2.80 34 0.078 0.579 0.158- 27 2.76 20 2.76 35 2.77 47 2.77 33 2.77 28 2.77 43 2.77 40 2.77 36 2.78 55 2.80 53 2.80 51 2.81 35 0.079 0.329 0.158- 22 2.76 33 2.76 34 2.77 24 2.77 20 2.77 36 2.77 39 2.77 46 2.78 44 2.78 51 2.79 58 2.80 57 2.80 36 0.828 0.579 0.157- 18 2.75 20 2.75 17 2.76 44 2.77 41 2.77 35 2.77 38 2.77 34 2.78 40 2.78 55 2.79 64 2.81 58 2.81 37 0.578 0.079 0.157- 30 2.76 31 2.76 21 2.76 48 2.77 42 2.77 40 2.77 33 2.77 39 2.78 38 2.78 50 2.79 56 2.81 52 2.82 38 0.578 0.829 0.157- 19 2.76 17 2.76 21 2.76 39 2.77 40 2.77 36 2.77 45 2.77 41 2.78 37 2.78 56 2.80 61 2.80 64 2.81 39 0.328 0.079 0.157- 23 2.76 21 2.76 22 2.76 45 2.77 35 2.77 38 2.77 46 2.77 33 2.78 37 2.78 50 2.79 57 2.80 61 2.81 40 0.828 0.829 0.157- 17 2.75 28 2.75 30 2.76 47 2.77 37 2.77 38 2.77 48 2.77 34 2.77 36 2.78 55 2.79 54 2.80 56 2.81 41 0.578 0.579 0.157- 25 2.76 18 2.76 42 2.77 19 2.77 44 2.77 43 2.77 36 2.77 38 2.78 45 2.78 62 2.80 64 2.80 60 2.82 42 0.579 0.329 0.157- 29 2.75 31 2.75 25 2.76 41 2.77 48 2.77 44 2.77 37 2.77 43 2.77 33 2.77 49 2.79 60 2.82 52 2.83 43 0.328 0.579 0.158- 27 2.76 25 2.77 33 2.77 47 2.77 34 2.77 41 2.77 26 2.77 42 2.77 45 2.77 53 2.79 62 2.81 49 2.81 44 0.828 0.329 0.157- 24 2.76 29 2.76 18 2.76 48 2.77 46 2.77 42 2.77 41 2.77 36 2.77 35 2.78 58 2.80 59 2.81 60 2.82 45 0.328 0.829 0.157- 19 2.76 26 2.76 23 2.76 39 2.77 47 2.77 38 2.77 43 2.77 46 2.77 41 2.78 63 2.80 61 2.80 62 2.81 46 0.078 0.079 0.157- 32 2.75 24 2.76 23 2.76 44 2.77 48 2.77 45 2.77 39 2.77 47 2.78 35 2.78 57 2.80 59 2.80 63 2.81 47 0.078 0.829 0.158- 26 2.76 28 2.76 34 2.77 32 2.77 43 2.77 40 2.77 45 2.77 46 2.78 48 2.78 53 2.79 63 2.80 54 2.80 48 0.828 0.079 0.157- 30 2.76 32 2.76 29 2.76 44 2.77 42 2.77 37 2.77 46 2.77 40 2.77 47 2.78 59 2.80 54 2.80 52 2.81 49 0.415 0.410 0.237- 52 2.75 60 2.75 50 2.78 62 2.78 42 2.79 33 2.80 51 2.81 53 2.81 43 2.81 50 0.413 0.160 0.236- 56 2.76 61 2.76 52 2.77 57 2.78 49 2.78 51 2.78 39 2.79 37 2.79 33 2.80 51 0.161 0.411 0.237- 57 2.77 58 2.77 50 2.78 35 2.79 55 2.79 33 2.80 53 2.80 49 2.81 34 2.81 52 0.662 0.162 0.237- 49 2.75 54 2.76 60 2.77 59 2.77 50 2.77 56 2.77 48 2.81 37 2.82 42 2.83 53 0.162 0.663 0.236- 68 2.64 63 2.76 54 2.77 62 2.78 47 2.79 43 2.79 55 2.80 34 2.80 51 2.80 49 2.81 54 0.911 0.912 0.236- 52 2.76 59 2.77 53 2.77 56 2.77 55 2.78 63 2.78 47 2.80 48 2.80 40 2.80 55 0.910 0.663 0.236- 64 2.75 56 2.75 58 2.78 54 2.78 36 2.79 51 2.79 40 2.79 34 2.80 53 2.80 56 0.662 0.912 0.237- 55 2.75 50 2.76 61 2.77 54 2.77 64 2.77 52 2.77 38 2.80 40 2.81 37 2.81 57 0.162 0.160 0.236- 63 2.75 59 2.77 61 2.77 51 2.77 50 2.78 58 2.78 46 2.80 39 2.80 35 2.80 58 0.911 0.411 0.236- 60 2.76 59 2.77 64 2.77 51 2.77 55 2.78 57 2.78 44 2.80 35 2.80 36 2.81 59 0.912 0.161 0.237- 57 2.77 54 2.77 58 2.77 60 2.77 63 2.77 52 2.77 48 2.80 46 2.80 44 2.81 60 0.663 0.411 0.237- 49 2.75 58 2.76 59 2.77 52 2.77 64 2.77 62 2.77 44 2.82 42 2.82 41 2.82 61 0.412 0.911 0.237- 62 2.76 50 2.76 63 2.77 64 2.77 56 2.77 57 2.77 38 2.80 45 2.80 39 2.81 62 0.413 0.662 0.237- 66 2.25 64 2.76 61 2.76 60 2.77 63 2.78 53 2.78 49 2.78 41 2.80 43 2.81 45 2.81 63 0.162 0.912 0.236- 57 2.75 53 2.76 61 2.77 59 2.77 62 2.78 54 2.78 45 2.80 47 2.80 46 2.81 64 0.662 0.662 0.237- 55 2.75 62 2.76 61 2.77 58 2.77 56 2.77 60 2.77 41 2.80 36 2.81 38 2.81 65 0.565 0.348 0.320- 66 2.17 66 0.442 0.571 0.308- 69 1.11 65 2.17 62 2.25 67 0.254 0.494 0.325- 70 0.99 68 1.50 68 0.118 0.628 0.323- 70 0.97 67 1.50 53 2.64 69 0.426 0.510 0.335- 66 1.11 70 0.156 0.532 0.314- 68 0.97 67 0.99 71 0.622 0.374 0.377- 72 0.296 0.520 0.389- 73 0.456 0.462 0.392- 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 : 3092.6660 direct lattice vectors reciprocal lattice vectors 11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000 5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000 0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550 length of vectors 11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550 position of ions in fractional coordinates (direct lattice) 0.661292870 0.663080020 0.001261160 0.411275910 0.913047730 0.001183720 0.411310090 0.663007800 0.001306530 0.161214300 0.913107460 0.001280100 0.911323340 0.412989840 0.001295730 0.911268130 0.163015610 0.001299340 0.661329930 0.413025250 0.001279460 0.161193230 0.163066070 0.001262170 0.911314060 0.913042430 0.001393120 0.911335390 0.663091660 0.001353780 0.661324640 0.913047900 0.001296100 0.161154680 0.663108410 0.001370000 0.661371430 0.162958250 0.001301670 0.411298020 0.413039780 0.001310000 0.411336470 0.163085780 0.001305720 0.161238100 0.413101630 0.001311550 0.744819870 0.746210840 0.079896190 0.744704650 0.496318480 0.079876420 0.494661910 0.746289470 0.079936120 0.994844400 0.496404450 0.079990270 0.494613720 0.996326070 0.079882410 0.244546880 0.246602860 0.079981990 0.244641790 0.996374980 0.079844550 0.994771580 0.246540740 0.080018900 0.494491930 0.496357420 0.079935700 0.244566910 0.746187500 0.079928530 0.244457010 0.496407800 0.080035560 0.994800200 0.746010480 0.079925000 0.744628650 0.246361900 0.079883690 0.744737160 0.996227850 0.079893000 0.494428070 0.246481910 0.079975110 0.994788680 0.996047000 0.079933450 0.328117590 0.329287910 0.157706050 0.078480620 0.578957650 0.157603790 0.078790700 0.329364990 0.157710130 0.828249330 0.578762040 0.157194400 0.578496220 0.079291890 0.157281710 0.578337400 0.828910940 0.157306290 0.328280970 0.078906770 0.157287000 0.828225090 0.829193810 0.157135530 0.578426470 0.578548530 0.157384810 0.578502120 0.329020940 0.157157420 0.328302820 0.578958650 0.157672480 0.828321720 0.328845130 0.157289270 0.328141460 0.829142850 0.157277940 0.077951460 0.079170270 0.157183430 0.078405590 0.828624800 0.157516370 0.828091950 0.079369190 0.157322530 0.414725530 0.410006480 0.236629540 0.412780260 0.160069660 0.236350490 0.161408960 0.410557920 0.236905830 0.662255260 0.161519550 0.237206640 0.161529430 0.663484370 0.236435100 0.911030390 0.912479580 0.236486620 0.909573290 0.662644830 0.236002580 0.661699330 0.911573620 0.236540140 0.162134780 0.160422490 0.236389610 0.911196440 0.411372850 0.236476270 0.912163270 0.161399030 0.236626190 0.662522750 0.411157700 0.237209420 0.412230260 0.911139200 0.236586030 0.412985220 0.662049620 0.236805470 0.162294150 0.912044310 0.236478210 0.661824140 0.661529630 0.236681220 0.564741970 0.348339120 0.319651290 0.442249180 0.570817250 0.307877090 0.254009710 0.493706400 0.324835030 0.118198610 0.628437490 0.323457420 0.426462160 0.509785230 0.334885360 0.156412860 0.532446730 0.314233090 0.621870960 0.373598000 0.376597760 0.295785220 0.519910060 0.388855250 0.455874500 0.461506580 0.391803520 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) 0.030065515 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716666 0.034716666 0.034420550 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 0.970586 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 11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000 5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000 0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550 length of vectors 11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550 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) 0.66129287 0.66308002 0.00126116 0.41127591 0.91304773 0.00118372 0.41131009 0.66300780 0.00130653 0.16121430 0.91310746 0.00128010 0.91132334 0.41298984 0.00129573 0.91126813 0.16301561 0.00129934 0.66132993 0.41302525 0.00127946 0.16119323 0.16306607 0.00126217 0.91131406 0.91304243 0.00139312 0.91133539 0.66309166 0.00135378 0.66132464 0.91304790 0.00129610 0.16115468 0.66310841 0.00137000 0.66137143 0.16295825 0.00130167 0.41129802 0.41303978 0.00131000 0.41133647 0.16308578 0.00130572 0.16123810 0.41310163 0.00131155 0.74481987 0.74621084 0.07989619 0.74470465 0.49631848 0.07987642 0.49466191 0.74628947 0.07993612 0.99484440 0.49640445 0.07999027 0.49461372 0.99632607 0.07988241 0.24454688 0.24660286 0.07998199 0.24464179 0.99637498 0.07984455 0.99477158 0.24654074 0.08001890 0.49449193 0.49635742 0.07993570 0.24456691 0.74618750 0.07992853 0.24445701 0.49640780 0.08003556 0.99480020 0.74601048 0.07992500 0.74462865 0.24636190 0.07988369 0.74473716 0.99622785 0.07989300 0.49442807 0.24648191 0.07997511 0.99478868 0.99604700 0.07993345 0.32811759 0.32928791 0.15770605 0.07848062 0.57895765 0.15760379 0.07879070 0.32936499 0.15771013 0.82824933 0.57876204 0.15719440 0.57849622 0.07929189 0.15728171 0.57833740 0.82891094 0.15730629 0.32828097 0.07890677 0.15728700 0.82822509 0.82919381 0.15713553 0.57842647 0.57854853 0.15738481 0.57850212 0.32902094 0.15715742 0.32830282 0.57895865 0.15767248 0.82832172 0.32884513 0.15728927 0.32814146 0.82914285 0.15727794 0.07795146 0.07917027 0.15718343 0.07840559 0.82862480 0.15751637 0.82809195 0.07936919 0.15732253 0.41472553 0.41000648 0.23662954 0.41278026 0.16006966 0.23635049 0.16140896 0.41055792 0.23690583 0.66225526 0.16151955 0.23720664 0.16152943 0.66348437 0.23643510 0.91103039 0.91247958 0.23648662 0.90957329 0.66264483 0.23600258 0.66169933 0.91157362 0.23654014 0.16213478 0.16042249 0.23638961 0.91119644 0.41137285 0.23647627 0.91216327 0.16139903 0.23662619 0.66252275 0.41115770 0.23720942 0.41223026 0.91113920 0.23658603 0.41298522 0.66204962 0.23680547 0.16229415 0.91204431 0.23647821 0.66182414 0.66152963 0.23668122 0.56474197 0.34833912 0.31965129 0.44224918 0.57081725 0.30787709 0.25400971 0.49370640 0.32483503 0.11819861 0.62843749 0.32345742 0.42646216 0.50978523 0.33488536 0.15641286 0.53244673 0.31423309 0.62187096 0.37359800 0.37659776 0.29578522 0.51991006 0.38885525 0.45587450 0.46150658 0.39180352 position of ions in cartesian coordinates (Angst): 11.00743775 6.36658697 0.03663974 9.62120826 8.76666105 0.03438992 8.23550355 6.36589355 0.03795785 6.84913153 8.76723455 0.03718999 12.39313812 3.96533700 0.03764408 11.00680656 1.56520032 0.03774896 9.62168271 3.96567699 0.03717140 2.69108156 1.56568481 0.03666908 15.16505139 8.76661016 0.04047350 13.77969846 6.36669874 0.03933057 12.39347424 8.76666268 0.03765483 5.46261349 6.36685956 0.03980180 8.23590909 1.56464958 0.03781665 6.84968470 3.96581650 0.03805866 5.46450368 1.56587406 0.03793432 4.07763846 3.96641035 0.03810369 12.39432465 7.16477057 2.32117701 11.00778161 4.76541997 2.32060265 9.62128448 7.16552554 2.32233708 13.78153234 4.76624542 2.32391027 11.00681540 9.56626107 2.32077667 4.07829702 2.36776635 2.32366971 8.23567296 9.56673068 2.31967675 12.39561820 2.36716990 2.32474204 8.23391429 4.76579386 2.32232488 6.84794118 7.16454647 2.32211657 5.46208164 4.76627758 2.32522605 15.16472066 7.16284681 2.32201401 9.62131739 2.36545276 2.32081386 13.77936426 9.56531800 2.32108434 6.84803408 2.36660504 2.32346983 16.55065770 9.56358157 2.32225951 5.46319742 3.16166987 4.58174111 4.07952906 5.55888297 4.57877021 2.69936264 3.16240995 4.58185964 12.39105473 5.55700482 4.56687644 6.85327978 0.76132397 4.56941301 11.00699411 7.95881860 4.57012712 4.07703366 0.75762623 4.56956670 13.77904179 7.96153458 4.56516613 9.62011031 5.55495479 4.57240831 8.23770551 3.15910654 4.56580209 6.84928812 5.55889258 4.58076582 11.00645561 3.15741850 4.56963265 8.23438256 7.96104529 4.56930348 1.30311634 0.76015623 4.56655774 5.46271438 7.95607121 4.57623045 9.62095096 0.76206617 4.57059893 6.87087021 3.93669216 6.87465884 5.46379112 1.53691467 6.86655177 4.06543184 3.94198683 6.88268574 8.23773267 1.55083585 6.89142499 5.46885242 6.37046936 6.86900989 15.15878624 8.76120594 6.87050667 13.75768526 6.36240848 6.85644414 12.38945579 8.75250733 6.87206156 2.68686588 1.54030238 6.86768830 12.38276749 3.94981141 6.87020598 11.00776946 1.54967867 6.87456152 9.62455471 3.94774564 6.89150576 9.62120920 8.74833623 6.87339477 8.24876392 6.35669355 6.87977004 6.85521020 8.75702668 6.87026234 11.00473338 6.35170085 6.87616027 8.19223746 3.34459075 9.28664092 8.06746848 5.48072263 8.94457201 5.55301639 4.74033999 9.43724107 4.79416739 6.03396546 9.39721817 7.55411148 4.89472146 9.72922739 4.68572502 5.11230668 9.12922914 8.96564213 3.58711481 10.94107321 6.16143591 4.99193539 11.29718286 7.61257288 4.43117225 11.38283722 -------------------------------------------------------------------------------------------------------- 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 4635 (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 : 8984 total energy-change (2. order) : 0.4223357E+04 (-0.2537435E+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 234, dipolmoment 0.000000 0.000000 -0.000352 electrons x Angstroem Tr[quadrupol] -14390.562775 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.009694 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66198668 Ewald energy TEWEN = 354218.73684762 -Hartree energ DENC = -404725.03385212 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.26288095 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00167344 eigenvalues EBANDS = 2488.92775698 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4223.35650370 eV energy without entropy = 4223.35817714 energy(sigma->0) = 4223.35706151 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10992 total energy-change (2. order) :-0.4321825E+04 (-0.3915364E+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 234, dipolmoment 0.000000 0.000000 -0.000352 electrons x Angstroem Tr[quadrupol] -14390.562775 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.009694 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66198668 Ewald energy TEWEN = 354218.73684762 -Hartree energ DENC = -404725.03385212 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.26288095 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00087668 eigenvalues EBANDS = -1832.90015314 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -98.46885631 eV energy without entropy = -98.46973298 energy(sigma->0) = -98.46914853 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10264 total energy-change (2. order) :-0.3253830E+03 (-0.3029004E+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 234, dipolmoment 0.000000 0.000000 -0.000352 electrons x Angstroem Tr[quadrupol] -14390.562775 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.009694 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66198668 Ewald energy TEWEN = 354218.73684762 -Hartree energ DENC = -404725.03385212 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.26288095 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.02232284 eigenvalues EBANDS = -2158.30457274 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -423.85182974 eV energy without entropy = -423.87415259 energy(sigma->0) = -423.85927069 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10720 total energy-change (2. order) :-0.8782187E+01 (-0.8674214E+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 234, dipolmoment 0.000000 0.000000 -0.000352 electrons x Angstroem Tr[quadrupol] -14390.562775 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.009694 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66198668 Ewald energy TEWEN = 354218.73684762 -Hartree energ DENC = -404725.03385212 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.26288095 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.02333880 eigenvalues EBANDS = -2167.08777543 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -432.63401648 eV energy without entropy = -432.65735528 energy(sigma->0) = -432.64179608 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11048 total energy-change (2. order) :-0.2926517E+00 (-0.2919401E+00) number of electron 674.0000008 magnetization 69.9183489 augmentation part 187.8636387 magnetization 53.0050112 DIPCOR: dipole corrections for dipol direction 3 min pos 234, dipolmoment 0.000000 0.000000 -0.000352 electrons x Angstroem Tr[quadrupol] -14390.562775 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.009694 eV (added to PSCEN) Broyden mixing: rms(total) = 0.97893E+01 rms(broyden)= 0.97889E+01 rms(prec ) = 0.98824E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66198668 Ewald energy TEWEN = 354218.73684762 -Hartree energ DENC = -404725.03385212 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.26288095 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.02324419 eigenvalues EBANDS = -2167.38033255 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -432.92666820 eV energy without entropy = -432.94991239 energy(sigma->0) = -432.93441626 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9651 total energy-change (2. order) : 0.1567275E+02 (-0.1039439E+02) number of electron 674.0000008 magnetization 68.3662770 augmentation part 201.1942268 magnetization 53.3474210 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 1.748866 electrons x Angstroem Tr[quadrupol] -14373.096246 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.089479 eV added-field ion interaction 9.278006 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89099E+01 rms(broyden)= 0.89085E+01 rms(prec ) = 0.10370E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6333 0.6333 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.84081956 Ewald energy TEWEN = 354218.73684762 -Hartree energ DENC = -403760.57072854 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.57026848 PAW double counting = 51833.51222194 -50126.20630831 entropy T*S EENTRO = -0.00500576 eigenvalues EBANDS = -3038.08266864 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.25392033 eV energy without entropy = -417.24891457 energy(sigma->0) = -417.25225174 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11384 total energy-change (2. order) :-0.4407074E+03 (-0.4028906E+02) number of electron 674.0000008 magnetization 67.1723357 augmentation part 182.0525920 magnetization 51.2383799 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -7.314726 electrons x Angstroem Tr[quadrupol] -14387.801306 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.565325 eV added-field ion interaction -235.226073 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15949E+02 rms(broyden)= 0.15948E+02 rms(prec ) = 0.21885E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4104 0.7379 0.0829 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1116.86089438 Ewald energy TEWEN = 354218.73684762 -Hartree energ DENC = -404559.88705722 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.28569764 PAW double counting = 53906.35663250 -52214.37156731 entropy T*S EENTRO = -0.00311642 eigenvalues EBANDS = -2410.89031474 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -857.96135023 eV energy without entropy = -857.95823381 energy(sigma->0) = -857.96031142 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10011 total energy-change (2. order) : 0.3805186E+03 (-0.8232036E+01) number of electron 674.0000008 magnetization 63.4376926 augmentation part 193.5388817 magnetization 51.4454522 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -1.059216 electrons x Angstroem Tr[quadrupol] -14396.361420 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.032823 eV added-field ion interaction -27.741504 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89456E+01 rms(broyden)= 0.89453E+01 rms(prec ) = 0.10141E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5194 1.1535 0.2663 0.1384 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.87796518 Ewald energy TEWEN = 354218.73684762 -Hartree energ DENC = -404606.33224290 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.11611932 PAW double counting = 55353.00295897 -53679.64517681 entropy T*S EENTRO = 0.00226294 eigenvalues EBANDS = -2173.15213105 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -477.44276340 eV energy without entropy = -477.44502634 energy(sigma->0) = -477.44351771 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10387 total energy-change (2. order) :-0.5135717E+02 (-0.8001134E+01) number of electron 674.0000009 magnetization 59.6569753 augmentation part 197.0171019 magnetization 45.8334476 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -3.336311 electrons x Angstroem Tr[quadrupol] -14377.483719 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.325643 eV added-field ion interaction -117.243044 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10011E+02 rms(broyden)= 0.10011E+02 rms(prec ) = 0.13962E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7165 1.9414 0.5550 0.2660 0.1037 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1236.08360533 Ewald energy TEWEN = 354218.73684762 -Hartree energ DENC = -403995.30895542 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.60304941 PAW double counting = 59110.88966676 -57476.14354589 entropy T*S EENTRO = 0.00364032 eigenvalues EBANDS = -2715.61487278 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -528.79993134 eV energy without entropy = -528.80357166 energy(sigma->0) = -528.80114478 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10453 total energy-change (2. order) : 0.1445768E+03 (-0.4496610E+01) number of electron 674.0000008 magnetization 58.1785661 augmentation part 198.6763950 magnetization 43.5577970 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -3.702861 electrons x Angstroem Tr[quadrupol] -14419.108490 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.401128 eV added-field ion interaction -152.220147 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45864E+01 rms(broyden)= 0.45861E+01 rms(prec ) = 0.61541E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6631 1.8737 0.5439 0.5439 0.2485 0.1054 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1201.03101688 Ewald energy TEWEN = 354218.73684762 -Hartree energ DENC = -404917.78921441 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 381.05090828 PAW double counting = 62130.97412826 -60511.35955267 entropy T*S EENTRO = -0.01793885 eigenvalues EBANDS = -1605.79992470 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.22309627 eV energy without entropy = -384.20515742 energy(sigma->0) = -384.21711666 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10286 total energy-change (2. order) : 0.1352663E+02 (-0.1867045E+01) number of electron 674.0000009 magnetization 57.0938149 augmentation part 199.4809240 magnetization 38.9792160 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -3.138364 electrons x Angstroem Tr[quadrupol] -14419.818519 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.288148 eV added-field ion interaction -138.378078 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30225E+01 rms(broyden)= 0.30222E+01 rms(prec ) = 0.34208E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6561 1.8185 0.7158 0.7158 0.1052 0.2391 0.3419 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1214.98606640 Ewald energy TEWEN = 354218.73684762 -Hartree energ DENC = -404887.98433729 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 379.22595475 PAW double counting = 61935.44321162 -60312.60552202 entropy T*S EENTRO = -0.00657360 eigenvalues EBANDS = -1637.44275103 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -370.69647024 eV energy without entropy = -370.68989664 energy(sigma->0) = -370.69427904 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10369 total energy-change (2. order) : 0.6782977E+01 (-0.9860866E+00) number of electron 674.0000008 magnetization 55.9125636 augmentation part 201.1565636 magnetization 39.9349709 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -1.309426 electrons x Angstroem Tr[quadrupol] -14412.091705 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.050161 eV added-field ion interaction -46.015201 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20697E+01 rms(broyden)= 0.20689E+01 rms(prec ) = 0.23620E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6346 1.9900 0.6555 0.6555 0.1052 0.4264 0.2583 0.3510 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1307.58693039 Ewald energy TEWEN = 354218.73684762 -Hartree energ DENC = -404617.81799589 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.74459803 PAW double counting = 61727.32410861 -60106.41949319 entropy T*S EENTRO = -0.01882755 eigenvalues EBANDS = -1988.00029426 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -363.91349292 eV energy without entropy = -363.89466536 energy(sigma->0) = -363.90721707 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10336 total energy-change (2. order) :-0.6601920E+00 (-0.4012531E+00) number of electron 674.0000008 magnetization 55.0712731 augmentation part 201.0607203 magnetization 38.8352519 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.842935 electrons x Angstroem Tr[quadrupol] -14407.718210 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.020787 eV added-field ion interaction -32.137033 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15070E+01 rms(broyden)= 0.15068E+01 rms(prec ) = 0.16129E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6192 1.9910 0.6720 0.6720 0.4723 0.4723 0.1052 0.2483 0.3202 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1321.49447276 Ewald energy TEWEN = 354218.73684762 -Hartree energ DENC = -404543.98095823 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.13220083 PAW double counting = 61932.49461865 -60314.22314459 entropy T*S EENTRO = -0.00953185 eigenvalues EBANDS = -2071.16882344 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -364.57368494 eV energy without entropy = -364.56415309 energy(sigma->0) = -364.57050765 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10247 total energy-change (2. order) :-0.1952432E+01 (-0.1453048E+00) number of electron 674.0000008 magnetization 53.9574778 augmentation part 200.8876498 magnetization 37.7701567 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.638461 electrons x Angstroem Tr[quadrupol] -14405.336470 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011926 eV added-field ion interaction -22.436487 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13986E+01 rms(broyden)= 0.13986E+01 rms(prec ) = 0.15301E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6214 1.9614 0.7577 0.7577 0.5688 0.5688 0.1052 0.2581 0.3074 0.3074 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.20388004 Ewald energy TEWEN = 354218.73684762 -Hartree energ DENC = -404504.64811821 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.57829693 PAW double counting = 61814.26285032 -60195.06726017 entropy T*S EENTRO = -0.00887541 eigenvalues EBANDS = -2121.53437088 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -366.52611644 eV energy without entropy = -366.51724103 energy(sigma->0) = -366.52315797 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10342 total energy-change (2. order) :-0.3409239E+01 (-0.1106057E+00) number of electron 674.0000008 magnetization 50.1303263 augmentation part 200.7651796 magnetization 33.9135563 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.322245 electrons x Angstroem Tr[quadrupol] -14402.060203 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003038 eV added-field ion interaction -10.362717 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13414E+01 rms(broyden)= 0.13414E+01 rms(prec ) = 0.15413E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6901 1.8882 1.0625 1.0625 0.7197 0.7197 0.5480 0.1052 0.3303 0.2526 0.2126 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.28653759 Ewald energy TEWEN = 354218.73684762 -Hartree energ DENC = -404440.73214443 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.15230788 PAW double counting = 61622.62772627 -60002.23401836 entropy T*S EENTRO = 0.00063579 eigenvalues EBANDS = -2199.72388160 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -369.93535593 eV energy without entropy = -369.93599172 energy(sigma->0) = -369.93556786 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12346 total energy-change (2. order) :-0.1035500E+02 (-0.3947509E+00) number of electron 674.0000008 magnetization 47.5784124 augmentation part 200.5956761 magnetization 32.3766341 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.657380 electrons x Angstroem Tr[quadrupol] -14391.368910 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012643 eV added-field ion interaction 40.753754 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11084E+01 rms(broyden)= 0.11082E+01 rms(prec ) = 0.12131E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6897 1.6218 1.6218 0.8546 0.8546 0.7264 0.7264 0.1052 0.3086 0.3086 0.2500 0.2085 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1394.39340334 Ewald energy TEWEN = 354218.73684762 -Hartree energ DENC = -404216.04603268 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.17660745 PAW double counting = 61378.14475436 -59758.01598341 entropy T*S EENTRO = -0.00238440 eigenvalues EBANDS = -2477.62819722 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.29035162 eV energy without entropy = -380.28796722 energy(sigma->0) = -380.28955682 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11049 total energy-change (2. order) :-0.3117642E+01 (-0.1539797E+00) number of electron 674.0000008 magnetization 47.2463417 augmentation part 201.0690506 magnetization 33.3493234 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 1.045800 electrons x Angstroem Tr[quadrupol] -14386.361350 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.031997 eV added-field ion interaction 74.194468 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14815E+01 rms(broyden)= 0.14795E+01 rms(prec ) = 0.16137E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6484 1.6000 1.6000 0.9225 0.9225 0.7123 0.7123 0.1052 0.3044 0.3044 0.2462 0.2083 0.1424 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1427.81476339 Ewald energy TEWEN = 354218.73684762 -Hartree energ DENC = -404103.32245119 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.30725639 PAW double counting = 61295.47445933 -59675.90496390 entropy T*S EENTRO = -0.01106738 eigenvalues EBANDS = -2624.45347100 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40799341 eV energy without entropy = -383.39692603 energy(sigma->0) = -383.40430428 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10006 total energy-change (2. order) : 0.1483046E+01 (-0.2133666E-01) number of electron 674.0000008 magnetization 45.4445377 augmentation part 200.4922480 magnetization 31.0093070 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.954584 electrons x Angstroem Tr[quadrupol] -14386.979070 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.026659 eV added-field ion interaction 70.571223 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83855E+00 rms(broyden)= 0.83654E+00 rms(prec ) = 0.87366E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6487 1.7185 1.7185 0.8957 0.8957 0.7621 0.7621 0.1052 0.3429 0.3429 0.2874 0.2509 0.2096 0.1417 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1424.19685673 Ewald energy TEWEN = 354218.73684762 -Hartree energ DENC = -404119.02325108 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 360.37574830 PAW double counting = 61274.29002008 -59654.37996114 entropy T*S EENTRO = -0.01053860 eigenvalues EBANDS = -2605.06130244 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.92494722 eV energy without entropy = -381.91440862 energy(sigma->0) = -381.92143435 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11619 total energy-change (2. order) :-0.4530525E+01 (-0.7139417E-01) number of electron 674.0000008 magnetization 44.8123671 augmentation part 201.2088844 magnetization 32.0839062 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 1.125702 electrons x Angstroem Tr[quadrupol] -14384.058989 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.037073 eV added-field ion interaction 86.580453 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17038E+01 rms(broyden)= 0.17016E+01 rms(prec ) = 0.18826E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6330 1.7194 1.7194 0.9184 0.9184 0.7657 0.7657 0.3986 0.3986 0.1052 0.3206 0.2652 0.2447 0.2054 0.1171 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1440.19567277 Ewald energy TEWEN = 354218.73684762 -Hartree energ DENC = -404053.45575386 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.62000750 PAW double counting = 61186.59435898 -59566.51476552 entropy T*S EENTRO = -0.01610181 eigenvalues EBANDS = -2688.56637091 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.45547192 eV energy without entropy = -386.43937011 energy(sigma->0) = -386.45010465 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10491 total energy-change (2. order) : 0.1100489E+01 (-0.2090960E-01) number of electron 674.0000008 magnetization 44.8531089 augmentation part 200.8426828 magnetization 32.5129513 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 1.071171 electrons x Angstroem Tr[quadrupol] -14384.307351 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.033568 eV added-field ion interaction 85.582364 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12734E+01 rms(broyden)= 0.12723E+01 rms(prec ) = 0.14016E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5911 1.7208 1.7208 0.9175 0.9175 0.7660 0.7660 0.3987 0.3987 0.3207 0.1052 0.2651 0.2448 0.2054 0.1170 0.0023 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1439.20108840 Ewald energy TEWEN = 354218.73684762 -Hartree energ DENC = -404061.80749294 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.64204111 PAW double counting = 61149.01806692 -59528.34767935 entropy T*S EENTRO = -0.01516445 eigenvalues EBANDS = -2679.73332350 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.35498287 eV energy without entropy = -385.33981842 energy(sigma->0) = -385.34992806 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10548 total energy-change (2. order) :-0.1925586E+00 (-0.3756012E-02) number of electron 674.0000008 magnetization 44.6560152 augmentation part 200.8411296 magnetization 32.1941225 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 1.085106 electrons x Angstroem Tr[quadrupol] -14383.895168 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.034447 eV added-field ion interaction 80.220535 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12744E+01 rms(broyden)= 0.12743E+01 rms(prec ) = 0.14039E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5856 1.7752 1.7752 0.9023 0.9023 0.7829 0.7829 0.4476 0.4476 0.3239 0.2678 0.2451 0.1487 0.2053 0.1052 0.1496 0.1084 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1433.83837999 Ewald energy TEWEN = 354218.73684762 -Hartree energ DENC = -404060.33631998 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.47275759 PAW double counting = 61150.71768046 -59530.08779320 entropy T*S EENTRO = -0.01525016 eigenvalues EBANDS = -2675.82447717 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.54754152 eV energy without entropy = -385.53229136 energy(sigma->0) = -385.54245813 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10817 total energy-change (2. order) :-0.6214294E+00 (-0.5002240E-02) number of electron 674.0000008 magnetization 43.5624614 augmentation part 200.7523108 magnetization 30.5664563 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 1.074370 electrons x Angstroem Tr[quadrupol] -14383.518130 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.033769 eV added-field ion interaction 76.221315 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12087E+01 rms(broyden)= 0.12079E+01 rms(prec ) = 0.13372E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5911 1.8235 1.8235 0.8838 0.8838 0.8178 0.8178 0.5709 0.5709 0.1704 0.2925 0.2925 0.2558 0.2558 0.1052 0.2078 0.1648 0.1125 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1429.83983831 Ewald energy TEWEN = 354218.73684762 -Hartree energ DENC = -404059.80065509 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.03929847 PAW double counting = 61129.33009902 -59508.47573888 entropy T*S EENTRO = -0.01402280 eigenvalues EBANDS = -2672.77527090 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.16897094 eV energy without entropy = -386.15494814 energy(sigma->0) = -386.16429667 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12818 total energy-change (2. order) :-0.1940739E+01 (-0.2356094E-01) number of electron 674.0000008 magnetization 41.4892078 augmentation part 200.7094397 magnetization 28.6189033 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 1.073788 electrons x Angstroem Tr[quadrupol] -14383.543764 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.033732 eV added-field ion interaction 72.976284 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11713E+01 rms(broyden)= 0.11709E+01 rms(prec ) = 0.12882E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6262 1.8336 1.8336 1.1010 1.1010 0.8776 0.8776 0.6790 0.6790 0.1795 0.3544 0.3544 0.3057 0.2666 0.2449 0.1052 0.2056 0.1609 0.1118 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1426.59484400 Ewald energy TEWEN = 354218.73684762 -Hartree energ DENC = -404068.63648626 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.77229888 PAW double counting = 61067.29893270 -59445.50565370 entropy T*S EENTRO = -0.00658151 eigenvalues EBANDS = -2662.31454521 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.10971015 eV energy without entropy = -388.10312864 energy(sigma->0) = -388.10751631 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14355 total energy-change (2. order) :-0.2556946E+01 (-0.5511346E-01) number of electron 674.0000008 magnetization 37.3851418 augmentation part 200.6683933 magnetization 25.0505799 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 1.036388 electrons x Angstroem Tr[quadrupol] -14384.522307 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.031423 eV added-field ion interaction 70.434512 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10537E+01 rms(broyden)= 0.10535E+01 rms(prec ) = 0.11540E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6843 2.3173 2.3173 1.2790 1.2790 0.7737 0.7737 0.7326 0.6575 0.6575 0.1807 0.3520 0.3520 0.2791 0.2484 0.1052 0.2179 0.2041 0.1619 0.1119 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1424.05538158 Ewald energy TEWEN = 354218.73684762 -Hartree energ DENC = -404091.75174507 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.84976123 PAW double counting = 60999.27114854 -59376.50244286 entropy T*S EENTRO = -0.01189255 eigenvalues EBANDS = -2638.26434780 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.66665599 eV energy without entropy = -390.65476344 energy(sigma->0) = -390.66269180 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15335 total energy-change (2. order) :-0.4420702E+01 (-0.1476541E+00) number of electron 674.0000008 magnetization 35.3833227 augmentation part 200.6198173 magnetization 24.3284921 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 1.020166 electrons x Angstroem Tr[quadrupol] -14384.725504 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.030447 eV added-field ion interaction 63.244401 eV (added to PSCEN) Broyden mixing: rms(total) = 0.94094E+00 rms(broyden)= 0.94084E+00 rms(prec ) = 0.10449E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7217 3.3746 2.1302 1.3275 1.3275 0.8048 0.8048 0.6755 0.6755 0.5724 0.5724 0.1810 0.3381 0.3381 0.2730 0.2499 0.1052 0.2093 0.2002 0.1630 0.1119 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1416.86624654 Ewald energy TEWEN = 354218.73684762 -Hartree energ DENC = -404107.12960580 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.42072808 PAW double counting = 60939.06402341 -59315.75363782 entropy T*S EENTRO = -0.01563840 eigenvalues EBANDS = -2617.22695461 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -395.08735766 eV energy without entropy = -395.07171926 energy(sigma->0) = -395.08214486 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14371 total energy-change (2. order) :-0.2223771E+01 (-0.5408943E-01) number of electron 674.0000008 magnetization 33.3118348 augmentation part 200.5157090 magnetization 22.5256950 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 1.055393 electrons x Angstroem Tr[quadrupol] -14383.718891 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.032586 eV added-field ion interaction 59.130451 eV (added to PSCEN) Broyden mixing: rms(total) = 0.94219E+00 rms(broyden)= 0.94216E+00 rms(prec ) = 0.10271E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7489 4.0366 2.0986 1.3419 1.3419 0.8956 0.8956 0.7015 0.7015 0.5790 0.5790 0.1811 0.3810 0.3604 0.3221 0.2727 0.2505 0.1052 0.2078 0.1992 0.1632 0.1119 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1412.75015671 Ewald energy TEWEN = 354218.73684762 -Hartree energ DENC = -404094.45059705 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.84153492 PAW double counting = 60939.21819737 -59316.16851250 entropy T*S EENTRO = -0.00833346 eigenvalues EBANDS = -2626.18105552 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.31112859 eV energy without entropy = -397.30279514 energy(sigma->0) = -397.30835077 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14222 total energy-change (2. order) :-0.2419051E+01 (-0.5980171E-01) number of electron 674.0000008 magnetization 31.6209208 augmentation part 200.3054361 magnetization 21.4249778 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.948792 electrons x Angstroem Tr[quadrupol] -14384.546661 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.026336 eV added-field ion interaction 53.157952 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74763E+00 rms(broyden)= 0.74723E+00 rms(prec ) = 0.80195E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7494 4.2883 2.1072 1.3301 1.3301 0.9686 0.9686 0.7035 0.7035 0.6506 0.5150 0.5150 0.1811 0.3428 0.3428 0.1052 0.2741 0.2510 0.2279 0.2074 0.1989 0.1629 0.1119 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1406.78390805 Ewald energy TEWEN = 354218.73684762 -Hartree energ DENC = -404109.51769157 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.80445723 PAW double counting = 60945.63455249 -59322.65640072 entropy T*S EENTRO = -0.00966700 eigenvalues EBANDS = -2605.45681943 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.73018001 eV energy without entropy = -399.72051302 energy(sigma->0) = -399.72695768 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13729 total energy-change (2. order) :-0.2197556E+01 (-0.3685934E-01) number of electron 674.0000008 magnetization 29.7387754 augmentation part 200.2110154 magnetization 20.0305741 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 0.853690 electrons x Angstroem Tr[quadrupol] -14386.873614 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.021321 eV added-field ion interaction 78.394851 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61834E+00 rms(broyden)= 0.61802E+00 rms(prec ) = 0.64988E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7439 4.3671 2.1183 1.3534 1.3534 1.0322 1.0322 0.7009 0.7009 0.6841 0.5517 0.5517 0.1811 0.3504 0.3504 0.1052 0.2795 0.2599 0.2451 0.2079 0.2079 0.2016 0.1632 0.1119 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1432.02582290 Ewald energy TEWEN = 354218.73684762 -Hartree energ DENC = -404117.83205484 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.89626411 PAW double counting = 60940.70262354 -59317.71678003 entropy T*S EENTRO = -0.01534514 eigenvalues EBANDS = -2622.67574738 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.92773591 eV energy without entropy = -401.91239077 energy(sigma->0) = -401.92262086 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13762 total energy-change (2. order) :-0.2486310E+01 (-0.4240196E-01) number of electron 674.0000008 magnetization 27.1008611 augmentation part 200.3715169 magnetization 17.7078055 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.813454 electrons x Angstroem Tr[quadrupol] -14385.995367 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.019359 eV added-field ion interaction 55.283573 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76376E+00 rms(broyden)= 0.76303E+00 rms(prec ) = 0.82251E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7971 4.8829 2.0265 1.6913 1.6913 1.1040 1.1040 0.7512 0.7512 0.6455 0.6455 0.6562 0.1811 0.4155 0.4155 0.3306 0.3306 0.2731 0.2505 0.1052 0.2085 0.2003 0.1943 0.1631 0.1119 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1408.91650658 Ewald energy TEWEN = 354218.73684762 -Hartree energ DENC = -404108.36215295 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.88581740 PAW double counting = 60928.97551050 -59306.07182001 entropy T*S EENTRO = -0.01857707 eigenvalues EBANDS = -2609.42681118 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.41404579 eV energy without entropy = -404.39546872 energy(sigma->0) = -404.40785344 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14592 total energy-change (2. order) :-0.1996639E+01 (-0.6612245E-01) number of electron 674.0000008 magnetization 23.6872043 augmentation part 200.4881513 magnetization 15.0045730 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 0.749741 electrons x Angstroem Tr[quadrupol] -14387.691834 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016445 eV added-field ion interaction 68.849189 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83224E+00 rms(broyden)= 0.83177E+00 rms(prec ) = 0.90869E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8395 5.9187 1.9679 1.8042 1.8042 1.1659 1.1659 0.8173 0.8173 0.6840 0.6840 0.5496 0.4910 0.4910 0.1811 0.3334 0.3334 0.1052 0.2755 0.2755 0.2498 0.1119 0.1631 0.2079 0.2000 0.1893 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1422.48503630 Ewald energy TEWEN = 354218.73684762 -Hartree energ DENC = -404104.87137777 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.14872749 PAW double counting = 60971.48625841 -59349.18883010 entropy T*S EENTRO = -0.02233723 eigenvalues EBANDS = -2626.13564310 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.41068506 eV energy without entropy = -406.38834783 energy(sigma->0) = -406.40323932 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14188 total energy-change (2. order) :-0.1251355E+01 (-0.5255549E-01) number of electron 674.0000008 magnetization 21.8084714 augmentation part 200.3020140 magnetization 14.8313765 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 0.570870 electrons x Angstroem Tr[quadrupol] -14389.505559 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009534 eV added-field ion interaction 55.829844 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61041E+00 rms(broyden)= 0.60997E+00 rms(prec ) = 0.64904E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8647 6.8604 1.9431 1.8196 1.8196 1.2071 1.2071 0.8707 0.8707 0.6936 0.6936 0.5778 0.5040 0.5040 0.1811 0.3462 0.3462 0.1052 0.2911 0.2587 0.2553 0.2553 0.1119 0.1631 0.2075 0.2006 0.1901 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1409.47260267 Ewald energy TEWEN = 354218.73684762 -Hartree energ DENC = -404134.20995215 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.70121702 PAW double counting = 60990.77945595 -59368.49725141 entropy T*S EENTRO = -0.03256293 eigenvalues EBANDS = -2583.56303031 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.66204023 eV energy without entropy = -407.62947729 energy(sigma->0) = -407.65118592 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12117 total energy-change (2. order) :-0.8818855E+00 (-0.1111546E-01) number of electron 674.0000008 magnetization 21.8671236 augmentation part 200.2195825 magnetization 15.8979096 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 0.490572 electrons x Angstroem Tr[quadrupol] -14390.234688 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007041 eV added-field ion interaction 49.440629 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61449E+00 rms(broyden)= 0.61441E+00 rms(prec ) = 0.64222E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8373 6.8382 1.9442 1.8191 1.8191 1.2076 1.2076 0.8713 0.8713 0.6952 0.6952 0.5767 0.5124 0.5124 0.1811 0.3478 0.3478 0.1052 0.3025 0.2680 0.2521 0.2521 0.1119 0.1631 0.2075 0.2002 0.1898 0.1072 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1403.08588126 Ewald energy TEWEN = 354218.73684762 -Hartree energ DENC = -404147.05571101 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.77107113 PAW double counting = 60977.15349255 -59354.71020754 entropy T*S EENTRO = -0.03416169 eigenvalues EBANDS = -2564.44177136 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.54392571 eV energy without entropy = -408.50976402 energy(sigma->0) = -408.53253848 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10537 total energy-change (2. order) :-0.1156737E+00 (-0.4765194E-03) number of electron 674.0000008 magnetization 22.4434409 augmentation part 200.2141391 magnetization 16.4581015 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 0.492869 electrons x Angstroem Tr[quadrupol] -14390.219947 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007107 eV added-field ion interaction 49.672090 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60980E+00 rms(broyden)= 0.60980E+00 rms(prec ) = 0.63636E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8231 6.8444 1.9488 1.8098 1.8098 1.2180 1.2180 0.8758 0.8758 0.6984 0.6984 0.3722 0.5713 0.5175 0.5175 0.1811 0.3486 0.3486 0.3058 0.2659 0.2578 0.2518 0.1052 0.2076 0.2003 0.1901 0.1631 0.1119 0.1325 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1403.31727584 Ewald energy TEWEN = 354218.73684762 -Hartree energ DENC = -404146.83012284 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.66004689 PAW double counting = 60977.64472752 -59355.20935074 entropy T*S EENTRO = -0.03439022 eigenvalues EBANDS = -2564.89526676 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.65959937 eV energy without entropy = -408.62520915 energy(sigma->0) = -408.64813597 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11160 total energy-change (2. order) : 0.4201880E-01 (-0.1587869E-02) number of electron 674.0000008 magnetization 23.5064908 augmentation part 200.2318612 magnetization 17.1257051 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 0.517371 electrons x Angstroem Tr[quadrupol] -14390.067892 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007831 eV added-field ion interaction 52.141397 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59437E+00 rms(broyden)= 0.59430E+00 rms(prec ) = 0.62191E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8531 6.9274 1.9467 1.7916 1.7916 1.3915 1.2469 1.2469 0.9008 0.9008 0.6971 0.6971 0.1811 0.5532 0.4838 0.4838 0.4343 0.4343 0.3354 0.3354 0.1052 0.2730 0.2567 0.2493 0.1119 0.1631 0.2075 0.2020 0.2020 0.1901 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1405.78585813 Ewald energy TEWEN = 354218.73684762 -Hartree energ DENC = -404143.74987551 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.78013018 PAW double counting = 60970.45262263 -59347.90511338 entropy T*S EENTRO = -0.03315605 eigenvalues EBANDS = -2570.63552753 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.61758058 eV energy without entropy = -408.58442453 energy(sigma->0) = -408.60652856 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12516 total energy-change (2. order) : 0.8211456E-01 (-0.3826132E-02) number of electron 674.0000008 magnetization 25.1315764 augmentation part 200.2699761 magnetization 18.0456909 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 0.567096 electrons x Angstroem Tr[quadrupol] -14389.940170 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009409 eV added-field ion interaction 58.844775 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59777E+00 rms(broyden)= 0.59765E+00 rms(prec ) = 0.63724E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8804 6.9759 2.4707 1.8954 1.8006 1.8006 1.2591 1.2591 0.9265 0.9265 0.6900 0.6900 0.5807 0.5480 0.5480 0.4649 0.4649 0.1811 0.3417 0.3417 0.1052 0.3049 0.2697 0.2502 0.2552 0.1119 0.1631 0.2075 0.1992 0.1908 0.1908 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1412.48765944 Ewald energy TEWEN = 354218.73684762 -Hartree energ DENC = -404139.63951516 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.01295121 PAW double counting = 60965.93756845 -59343.29623823 entropy T*S EENTRO = -0.02867734 eigenvalues EBANDS = -2581.69669531 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.53546602 eV energy without entropy = -408.50678868 energy(sigma->0) = -408.52590690 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13295 total energy-change (2. order) : 0.2101153E+00 (-0.5907590E-02) number of electron 674.0000008 magnetization 25.9289804 augmentation part 200.2362043 magnetization 18.0823498 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 0.609407 electrons x Angstroem Tr[quadrupol] -14389.730447 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010865 eV added-field ion interaction 63.235260 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55961E+00 rms(broyden)= 0.55917E+00 rms(prec ) = 0.59301E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8711 6.8753 2.9674 1.8836 1.7936 1.7936 1.2590 1.2590 0.9277 0.9277 0.6828 0.6828 0.5785 0.5785 0.5849 0.4664 0.4664 0.1811 0.3429 0.3429 0.1052 0.3056 0.2673 0.2502 0.2591 0.1119 0.2076 0.1996 0.1920 0.1846 0.1630 0.1650 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1416.87668758 Ewald energy TEWEN = 354218.73684762 -Hartree energ DENC = -404137.21691366 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.36699089 PAW double counting = 60978.75783365 -59356.22018177 entropy T*S EENTRO = -0.02017642 eigenvalues EBANDS = -2588.55707193 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.32535073 eV energy without entropy = -408.30517431 energy(sigma->0) = -408.31862525 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11514 total energy-change (2. order) : 0.3182928E-03 (-0.1509083E-02) number of electron 674.0000008 magnetization 25.7925767 augmentation part 200.2483708 magnetization 17.5449589 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 0.632051 electrons x Angstroem Tr[quadrupol] -14389.528703 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011687 eV added-field ion interaction 65.584819 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54933E+00 rms(broyden)= 0.54928E+00 rms(prec ) = 0.58420E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8459 6.8635 3.0220 1.8824 1.7927 1.7927 1.2587 1.2587 0.9272 0.9272 0.6819 0.6819 0.5777 0.5777 0.5849 0.4659 0.4659 0.1811 0.3428 0.3428 0.3050 0.1052 0.2675 0.2502 0.2587 0.1631 0.2075 0.1995 0.1916 0.1872 0.1119 0.0804 0.1117 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1419.22542420 Ewald energy TEWEN = 354218.73684762 -Hartree energ DENC = -404133.84681938 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.43829775 PAW double counting = 60981.19000365 -59358.71009801 entropy T*S EENTRO = -0.01617918 eigenvalues EBANDS = -2594.29314239 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.32503243 eV energy without entropy = -408.30885325 energy(sigma->0) = -408.31963937 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10360 total energy-change (2. order) :-0.3930076E-01 (-0.1209073E-03) number of electron 674.0000008 magnetization 24.9424900 augmentation part 200.2461117 magnetization 16.7590624 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 0.628112 electrons x Angstroem Tr[quadrupol] -14389.573551 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011542 eV added-field ion interaction 65.176152 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55080E+00 rms(broyden)= 0.55080E+00 rms(prec ) = 0.58591E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8365 6.9474 2.5950 1.8859 1.8039 1.8039 1.2586 1.2586 0.9308 0.9308 0.5022 0.6811 0.6811 0.6017 0.6017 0.5847 0.1811 0.4708 0.4708 0.3426 0.3426 0.1052 0.3015 0.2503 0.2635 0.2635 0.2407 0.2407 0.1119 0.1631 0.2075 0.1994 0.1905 0.1905 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1418.81690232 Ewald energy TEWEN = 354218.73684762 -Hartree energ DENC = -404134.52158125 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.38797842 PAW double counting = 60980.94373474 -59358.45045669 entropy T*S EENTRO = -0.01671930 eigenvalues EBANDS = -2593.21167236 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.36433320 eV energy without entropy = -408.34761390 energy(sigma->0) = -408.35876010 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12408 total energy-change (2. order) :-0.1104083E+00 (-0.1280655E-02) number of electron 674.0000008 magnetization 23.8720056 augmentation part 200.2623480 magnetization 16.0445080 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 0.604894 electrons x Angstroem Tr[quadrupol] -14389.791657 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010705 eV added-field ion interaction 62.766900 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56941E+00 rms(broyden)= 0.56937E+00 rms(prec ) = 0.60853E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8907 7.2476 2.2323 2.2323 1.8912 1.8912 1.8040 1.2486 1.2486 0.9727 0.9727 0.7556 0.7556 0.6807 0.6807 0.1811 0.5742 0.5116 0.5116 0.3907 0.3907 0.1052 0.3397 0.3397 0.2936 0.1119 0.2697 0.2504 0.2546 0.1631 0.2075 0.1992 0.1908 0.1908 0.1941 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1416.40848836 Ewald energy TEWEN = 354218.73684762 -Hartree energ DENC = -404137.09638626 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.21446500 PAW double counting = 60980.98410793 -59358.47044017 entropy T*S EENTRO = -0.02041412 eigenvalues EBANDS = -2588.18204316 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.47474148 eV energy without entropy = -408.45432736 energy(sigma->0) = -408.46793677 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14399 total energy-change (2. order) :-0.7921706E-01 (-0.3333626E-02) number of electron 674.0000008 magnetization 22.2789830 augmentation part 200.3243563 magnetization 14.8561207 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 0.573723 electrons x Angstroem Tr[quadrupol] -14389.988291 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009630 eV added-field ion interaction 59.532440 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61514E+00 rms(broyden)= 0.61492E+00 rms(prec ) = 0.66154E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9413 7.6886 2.9850 2.9850 1.9337 1.9337 1.7286 1.2720 1.2720 1.0281 1.0281 0.7941 0.7941 0.7005 0.7005 0.5657 0.5431 0.5431 0.1811 0.4241 0.4241 0.1052 0.3473 0.3473 0.3164 0.1119 0.2753 0.2678 0.2494 0.2542 0.1631 0.2074 0.1989 0.1955 0.1903 0.1903 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1413.17510303 Ewald energy TEWEN = 354218.73684762 -Hartree energ DENC = -404137.49173802 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.99530592 PAW double counting = 60994.07263004 -59371.74436009 entropy T*S EENTRO = -0.02610617 eigenvalues EBANDS = -2584.22227419 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.55395853 eV energy without entropy = -408.52785236 energy(sigma->0) = -408.54525648 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15750 total energy-change (2. order) : 0.1357626E+00 (-0.7426135E-02) number of electron 674.0000008 magnetization 21.6699104 augmentation part 200.3275433 magnetization 15.1780129 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 0.507749 electrons x Angstroem Tr[quadrupol] -14390.596167 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007542 eV added-field ion interaction 52.686643 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68113E+00 rms(broyden)= 0.68103E+00 rms(prec ) = 0.72532E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8945 7.5889 2.5031 2.5031 1.9436 1.9436 1.6928 1.2603 1.2603 1.0235 1.0235 0.7832 0.7832 0.7015 0.7015 0.3818 0.5476 0.5476 0.5740 0.1811 0.4181 0.4181 0.1052 0.3475 0.3475 0.3176 0.1119 0.2752 0.2685 0.2496 0.2537 0.1631 0.2074 0.1990 0.1902 0.1902 0.1946 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1406.33139314 Ewald energy TEWEN = 354218.73684762 -Hartree energ DENC = -404147.62157197 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.87146045 PAW double counting = 61012.13749969 -59389.89710938 entropy T*S EENTRO = -0.03021332 eigenvalues EBANDS = -2566.89713547 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.41819592 eV energy without entropy = -408.38798260 energy(sigma->0) = -408.40812481 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12454 total energy-change (2. order) : 0.7083116E-01 (-0.1007569E-02) number of electron 674.0000008 magnetization 22.1742959 augmentation part 200.3534628 magnetization 15.9875397 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 0.488749 electrons x Angstroem Tr[quadrupol] -14390.812199 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006988 eV added-field ion interaction 50.715123 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71556E+00 rms(broyden)= 0.71548E+00 rms(prec ) = 0.76681E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8899 7.5498 2.6672 1.9467 1.9467 1.5856 1.5856 1.6648 1.2616 1.2616 1.0339 1.0339 0.7923 0.7923 0.7069 0.7069 0.5779 0.5524 0.5524 0.1811 0.4304 0.4304 0.1052 0.3505 0.3505 0.3201 0.1119 0.2838 0.2689 0.2562 0.2493 0.1631 0.2297 0.2074 0.1991 0.1901 0.1901 0.1918 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1404.36042682 Ewald energy TEWEN = 354218.73684762 -Hartree energ DENC = -404151.07745247 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.88490408 PAW double counting = 61012.07121441 -59389.77416755 entropy T*S EENTRO = -0.03035686 eigenvalues EBANDS = -2561.46941412 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.34736476 eV energy without entropy = -408.31700790 energy(sigma->0) = -408.33724580 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11405 total energy-change (2. order) : 0.2733709E-01 (-0.6356200E-03) number of electron 674.0000008 magnetization 22.6296280 augmentation part 200.3246659 magnetization 16.2041760 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 0.501287 electrons x Angstroem Tr[quadrupol] -14390.646633 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007352 eV added-field ion interaction 52.016106 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68439E+00 rms(broyden)= 0.68435E+00 rms(prec ) = 0.72829E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9014 7.5209 3.7293 1.9499 1.9499 1.5846 1.5846 1.6617 1.2687 1.2687 1.0401 1.0401 0.8034 0.8034 0.7087 0.7087 0.5786 0.5499 0.5499 0.1811 0.4403 0.4403 0.3508 0.3508 0.1052 0.3203 0.1119 0.2816 0.2682 0.2562 0.2493 0.2250 0.2250 0.1631 0.2074 0.1903 0.1903 0.1988 0.1964 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1405.66104708 Ewald energy TEWEN = 354218.73684762 -Hartree energ DENC = -404148.53014789 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.95521807 PAW double counting = 61011.33034822 -59389.09730030 entropy T*S EENTRO = -0.03020427 eigenvalues EBANDS = -2565.29646951 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.32002767 eV energy without entropy = -408.28982339 energy(sigma->0) = -408.30995957 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11747 total energy-change (2. order) :-0.3292364E-01 (-0.7686685E-03) number of electron 674.0000008 magnetization 24.0735937 augmentation part 200.3178310 magnetization 17.3721988 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 0.512231 electrons x Angstroem Tr[quadrupol] -14390.513388 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007676 eV added-field ion interaction 53.151776 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66352E+00 rms(broyden)= 0.66348E+00 rms(prec ) = 0.70463E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0094 7.7557 7.2823 1.9876 1.9876 1.6509 1.6509 1.7424 1.3017 1.3017 1.0473 1.0473 0.8874 0.8874 0.7034 0.7034 0.6192 0.6192 0.1811 0.5653 0.5243 0.5243 0.4005 0.4005 0.1052 0.3448 0.3448 0.3165 0.1119 0.2718 0.2678 0.2500 0.2528 0.1631 0.2074 0.1990 0.1943 0.1902 0.1902 0.1838 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1406.79639222 Ewald energy TEWEN = 354218.73684762 -Hartree energ DENC = -404145.51823405 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.96150893 PAW double counting = 61008.69591329 -59386.52188574 entropy T*S EENTRO = -0.02922563 eigenvalues EBANDS = -2569.42490127 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.35295131 eV energy without entropy = -408.32372568 energy(sigma->0) = -408.34320943 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16324 total energy-change (2. order) :-0.1353487E+00 (-0.9398182E-02) number of electron 674.0000008 magnetization 26.9026635 augmentation part 200.3497730 magnetization 19.1173720 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 0.550855 electrons x Angstroem Tr[quadrupol] -14390.072305 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008877 eV added-field ion interaction 57.159601 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65171E+00 rms(broyden)= 0.65165E+00 rms(prec ) = 0.70002E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1193 11.4410 8.3991 2.0477 2.0477 1.7617 1.5374 1.5374 1.1859 1.1859 1.1694 1.1694 0.9610 0.9610 0.7162 0.7162 0.6595 0.6595 0.5890 0.5563 0.5563 0.1811 0.4064 0.4064 0.1052 0.3596 0.3426 0.3350 0.3094 0.1119 0.2707 0.2664 0.2508 0.2508 0.1631 0.2074 0.1990 0.1936 0.1902 0.1902 0.1763 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1410.80301588 Ewald energy TEWEN = 354218.73684762 -Hartree energ DENC = -404133.03330709 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.08951529 PAW double counting = 60992.69836028 -59370.59503462 entropy T*S EENTRO = -0.02276067 eigenvalues EBANDS = -2586.11557005 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.48830005 eV energy without entropy = -408.46553937 energy(sigma->0) = -408.48071315 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17460 total energy-change (2. order) :-0.1369813E+00 (-0.2603247E-01) number of electron 674.0000008 magnetization 27.7382949 augmentation part 200.5999729 magnetization 19.2782085 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 0.608967 electrons x Angstroem Tr[quadrupol] -14389.237786 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010849 eV added-field ion interaction 61.372642 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10863E+01 rms(broyden)= 0.10842E+01 rms(prec ) = 0.11854E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1140 12.3351 8.2841 2.0574 2.0574 1.7341 1.5221 1.5221 1.1911 1.1911 1.1920 1.1920 0.9689 0.9689 0.7191 0.7191 0.6627 0.6627 0.5761 0.5631 0.5631 0.1811 0.4045 0.4045 0.1052 0.3666 0.3379 0.3379 0.3100 0.1119 0.2707 0.2667 0.2508 0.2508 0.1631 0.2074 0.1990 0.1936 0.1902 0.1902 0.0723 0.1760 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1415.01408495 Ewald energy TEWEN = 354218.73684762 -Hartree energ DENC = -404112.63334143 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.67412242 PAW double counting = 60974.72556888 -59352.63704901 entropy T*S EENTRO = -0.01481806 eigenvalues EBANDS = -2611.44133007 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.62528138 eV energy without entropy = -408.61046332 energy(sigma->0) = -408.62034203 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13691 total energy-change (2. order) : 0.2281021E+00 (-0.1935152E-02) number of electron 674.0000008 magnetization 26.1347613 augmentation part 200.6226368 magnetization 17.6111862 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 0.613760 electrons x Angstroem Tr[quadrupol] -14388.991524 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011021 eV added-field ion interaction 60.024428 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11478E+01 rms(broyden)= 0.11476E+01 rms(prec ) = 0.12511E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0626 10.2259 8.8498 2.0156 2.0156 1.7839 1.5355 1.5355 1.1895 1.1895 1.1591 1.1591 0.9596 0.9596 0.7214 0.7214 0.6587 0.6587 0.4197 0.6037 0.5588 0.5588 0.1811 0.4011 0.4011 0.3745 0.1052 0.3407 0.3407 0.3168 0.1119 0.2694 0.2694 0.2507 0.2507 0.1631 0.2074 0.2144 0.1990 0.1941 0.1901 0.1901 0.1770 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1413.66569966 Ewald energy TEWEN = 354218.73684762 -Hartree energ DENC = -404110.11836342 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.12536694 PAW double counting = 60976.91698307 -59354.84826141 entropy T*S EENTRO = -0.00977335 eigenvalues EBANDS = -2612.81631172 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.39717929 eV energy without entropy = -408.38740594 energy(sigma->0) = -408.39392151 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14538 total energy-change (2. order) : 0.9965548E-01 (-0.4799806E-02) number of electron 674.0000008 magnetization 26.1172608 augmentation part 200.3674002 magnetization 17.1213906 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 0.576299 electrons x Angstroem Tr[quadrupol] -14389.201887 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009716 eV added-field ion interaction 56.360834 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74671E+00 rms(broyden)= 0.74459E+00 rms(prec ) = 0.79431E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0661 10.8563 8.9637 1.9966 1.9966 1.7960 1.5134 1.5134 1.1598 1.1598 1.1850 1.1850 0.9656 0.9656 0.6129 0.7235 0.7235 0.6735 0.6735 0.5823 0.5640 0.5640 0.1811 0.4128 0.4128 0.1052 0.3593 0.3593 0.3202 0.3202 0.1119 0.2637 0.2637 0.2682 0.2682 0.2504 0.2504 0.1631 0.2074 0.1990 0.1938 0.1902 0.1902 0.1762 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1410.00340992 Ewald energy TEWEN = 354218.73684762 -Hartree energ DENC = -404117.12642026 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.75803214 PAW double counting = 60974.42199869 -59352.36403337 entropy T*S EENTRO = -0.01035859 eigenvalues EBANDS = -2601.66763328 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.29752381 eV energy without entropy = -408.28716522 energy(sigma->0) = -408.29407095 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12910 total energy-change (2. order) :-0.4352152E+00 (-0.1733251E-02) number of electron 674.0000008 magnetization 24.4117519 augmentation part 200.4069411 magnetization 15.5439957 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 0.580161 electrons x Angstroem Tr[quadrupol] -14389.192420 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009847 eV added-field ion interaction 56.738502 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77602E+00 rms(broyden)= 0.77600E+00 rms(prec ) = 0.83457E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0615 9.2847 10.1014 1.9710 1.9710 1.8083 1.5165 1.5165 1.1618 1.1829 1.1829 1.1392 1.1392 0.9589 0.9589 0.7187 0.7187 0.6977 0.6977 0.5975 0.5975 0.5642 0.5468 0.5468 0.1811 0.3984 0.3984 0.1052 0.3509 0.3509 0.3172 0.3172 0.1119 0.2711 0.2678 0.2501 0.2522 0.2351 0.1631 0.2074 0.1990 0.1938 0.1901 0.1901 0.1765 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1410.38094744 Ewald energy TEWEN = 354218.73684762 -Hartree energ DENC = -404115.24382756 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.41006354 PAW double counting = 60968.28253140 -59346.18166587 entropy T*S EENTRO = -0.01226704 eigenvalues EBANDS = -2604.05600182 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.73273897 eV energy without entropy = -408.72047193 energy(sigma->0) = -408.72864996 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15736 total energy-change (2. order) :-0.1281102E+00 (-0.6125399E-02) number of electron 674.0000008 magnetization 21.8703286 augmentation part 200.2911506 magnetization 13.5511891 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 0.538083 electrons x Angstroem Tr[quadrupol] -14389.591600 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008470 eV added-field ion interaction 52.623343 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59255E+00 rms(broyden)= 0.59211E+00 rms(prec ) = 0.62730E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9275 6.7119 6.6944 2.1122 1.9642 1.4365 1.4365 1.4625 1.2454 1.2454 0.9771 0.9771 0.8941 0.8941 0.1856 0.6739 0.6739 0.6380 0.6380 0.5315 0.5315 0.4557 0.4176 0.4176 0.3617 0.1252 0.1561 0.1561 0.3047 0.3047 0.2771 0.2771 0.2634 0.2583 0.2421 0.1754 0.2073 0.1901 0.1901 0.1985 0.1953 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1406.26716499 Ewald energy TEWEN = 354218.73684762 -Hartree energ DENC = -404120.73762941 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.11856104 PAW double counting = 60956.29933879 -59334.13354460 entropy T*S EENTRO = -0.01090323 eigenvalues EBANDS = -2594.35131765 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.86084914 eV energy without entropy = -408.84994591 energy(sigma->0) = -408.85721473 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17485 total energy-change (2. order) : 0.3975153E+00 (-0.2971208E-01) number of electron 674.0000008 magnetization 16.2784019 augmentation part 200.5298307 magnetization 10.0944330 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 0.484410 electrons x Angstroem Tr[quadrupol] -14390.175206 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006865 eV added-field ion interaction 44.483693 eV (added to PSCEN) Broyden mixing: rms(total) = 0.95254E+00 rms(broyden)= 0.95060E+00 rms(prec ) = 0.10344E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9355 8.4414 3.8360 3.8360 1.8920 1.4702 1.4702 1.5299 1.3501 1.3501 0.9199 0.9199 0.9018 0.9018 0.1850 0.7040 0.7040 0.6234 0.6234 0.5700 0.5700 0.4476 0.4476 0.4481 0.3828 0.1151 0.1539 0.1539 0.3332 0.3205 0.2918 0.2692 0.2685 0.2685 0.2569 0.2415 0.1758 0.2073 0.1997 0.1902 0.1902 0.1938 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1398.12912062 Ewald energy TEWEN = 354218.73684762 -Hartree energ DENC = -404113.75975012 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.21575442 PAW double counting = 60941.90260263 -59320.13089394 entropy T*S EENTRO = -0.01539404 eigenvalues EBANDS = -2592.49225429 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.46333379 eV energy without entropy = -408.44793975 energy(sigma->0) = -408.45820244 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17313 total energy-change (2. order) : 0.3437082E+00 (-0.2758198E-01) number of electron 674.0000008 magnetization 15.1994018 augmentation part 200.1860023 magnetization 11.4401960 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 0.377294 electrons x Angstroem Tr[quadrupol] -14390.910238 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004165 eV added-field ion interaction 33.521457 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62855E+00 rms(broyden)= 0.62559E+00 rms(prec ) = 0.63751E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9229 8.6918 3.8525 3.8525 1.8810 1.4828 1.4828 1.5261 1.3703 1.3703 0.8574 0.8574 0.9102 0.9102 0.7093 0.7093 0.6416 0.6416 0.1848 0.5755 0.5755 0.4466 0.4466 0.4418 0.3826 0.0860 0.1588 0.1588 0.3337 0.3208 0.3001 0.2679 0.2649 0.2649 0.2560 0.1771 0.1771 0.2153 0.2085 0.1922 0.1922 0.1896 0.1982 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1387.16958506 Ewald energy TEWEN = 354218.73684762 -Hartree energ DENC = -404124.25674782 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.95145179 PAW double counting = 60922.12522853 -59300.40609634 entropy T*S EENTRO = -0.01581764 eigenvalues EBANDS = -2570.37471010 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.11962558 eV energy without entropy = -408.10380794 energy(sigma->0) = -408.11435303 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13409 total energy-change (2. order) :-0.8810805E+00 (-0.1600114E-02) number of electron 674.0000008 magnetization 13.5812163 augmentation part 200.2373787 magnetization 10.1190340 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 0.368655 electrons x Angstroem Tr[quadrupol] -14390.937066 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003976 eV added-field ion interaction 32.753846 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64246E+00 rms(broyden)= 0.64210E+00 rms(prec ) = 0.66350E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9159 9.0916 3.7724 3.7724 1.8832 1.4934 1.4934 1.5319 1.3682 1.3682 0.8009 0.8009 0.9044 0.9044 0.1843 0.6959 0.6959 0.6412 0.6412 0.3336 0.3336 0.5768 0.5768 0.4473 0.4473 0.4423 0.1000 0.3752 0.1553 0.1553 0.3292 0.3158 0.3024 0.2675 0.2675 0.2670 0.2551 0.2364 0.1756 0.2073 0.1997 0.1902 0.1902 0.1934 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1386.40216253 Ewald energy TEWEN = 354218.73684762 -Hartree energ DENC = -404123.32766246 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.04032414 PAW double counting = 60911.53423087 -59289.86327502 entropy T*S EENTRO = -0.01071236 eigenvalues EBANDS = -2570.46325472 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.00070608 eV energy without entropy = -408.98999372 energy(sigma->0) = -408.99713529 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14355 total energy-change (2. order) :-0.2382914E-01 (-0.2695668E-02) number of electron 674.0000008 magnetization 13.6927912 augmentation part 200.2086486 magnetization 10.9063897 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.334311 electrons x Angstroem Tr[quadrupol] -14391.138827 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003270 eV added-field ion interaction 28.705075 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62943E+00 rms(broyden)= 0.62937E+00 rms(prec ) = 0.64651E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9112 9.2394 3.8385 3.8385 1.4804 1.4804 1.8840 1.3787 1.3787 1.5339 0.8603 0.8603 0.9034 0.9034 0.2015 0.2015 0.6980 0.6980 0.6486 0.6486 0.5686 0.5686 0.3852 0.3852 0.4559 0.4559 0.4430 0.3614 0.1060 0.1479 0.1479 0.3299 0.3065 0.3065 0.2688 0.2688 0.2639 0.2550 0.2374 0.1756 0.2073 0.1997 0.1901 0.1901 0.1933 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1382.35409771 Ewald energy TEWEN = 354218.73684762 -Hartree energ DENC = -404127.99053632 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.90358569 PAW double counting = 60908.41798159 -59286.73919810 entropy T*S EENTRO = 0.00039466 eigenvalues EBANDS = -2561.65834139 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.02453523 eV energy without entropy = -409.02492988 energy(sigma->0) = -409.02466678 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11291 total energy-change (2. order) : 0.8793804E-01 (-0.5043161E-03) number of electron 674.0000008 magnetization 13.2366727 augmentation part 200.2054124 magnetization 10.3809299 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.332808 electrons x Angstroem Tr[quadrupol] -14391.111503 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003240 eV added-field ion interaction 27.582997 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63415E+00 rms(broyden)= 0.63414E+00 rms(prec ) = 0.64995E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8688 7.5932 4.1012 1.3770 1.8439 1.8439 1.9311 1.1398 1.1398 1.2273 1.2273 0.7370 0.7370 0.1847 0.7113 0.7113 0.7077 0.6001 0.6001 0.5647 0.4887 0.4887 0.3992 0.3992 0.2727 0.2727 0.0858 0.3400 0.3400 0.3019 0.2686 0.2686 0.2628 0.2437 0.2244 0.1711 0.1756 0.1945 0.1945 0.1899 0.1899 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1381.23204904 Ewald energy TEWEN = 354218.73684762 -Hartree energ DENC = -404126.75250233 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.01638971 PAW double counting = 60908.24360886 -59286.57218461 entropy T*S EENTRO = -0.00012888 eigenvalues EBANDS = -2561.79130989 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.93659718 eV energy without entropy = -408.93646830 energy(sigma->0) = -408.93655422 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13213 total energy-change (2. order) :-0.2113643E-01 (-0.1409442E-02) number of electron 674.0000008 magnetization 11.7685481 augmentation part 200.1315236 magnetization 9.3595031 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.318856 electrons x Angstroem Tr[quadrupol] -14391.006229 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002974 eV added-field ion interaction 27.378047 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64547E+00 rms(broyden)= 0.64532E+00 rms(prec ) = 0.65070E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8814 7.5946 3.4879 3.4879 1.9275 1.7272 1.7272 1.1307 1.1307 1.2362 1.2362 0.7143 0.7143 0.7129 0.7129 0.1747 0.7140 0.5990 0.5990 0.5677 0.4848 0.4848 0.4183 0.4183 0.2985 0.2985 0.0828 0.0828 0.3410 0.3410 0.3025 0.2684 0.2684 0.2628 0.2436 0.2274 0.1726 0.1756 0.1941 0.1941 0.1901 0.1901 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1381.02736478 Ewald energy TEWEN = 354218.73684762 -Hartree energ DENC = -404129.14382278 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.90792383 PAW double counting = 60907.16891869 -59285.58094852 entropy T*S EENTRO = 0.00532469 eigenvalues EBANDS = -2559.02997523 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.95773361 eV energy without entropy = -408.96305829 energy(sigma->0) = -408.95950850 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14005 total energy-change (2. order) : 0.4530265E-01 (-0.2061318E-02) number of electron 674.0000008 magnetization 10.7189324 augmentation part 200.1349063 magnetization 8.6552736 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.295959 electrons x Angstroem Tr[quadrupol] -14391.093900 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002563 eV added-field ion interaction 25.412061 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62547E+00 rms(broyden)= 0.62544E+00 rms(prec ) = 0.63178E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9017 7.8470 4.0668 4.0668 1.9353 1.6693 1.6693 1.1460 1.1460 1.2431 1.2431 0.6531 0.6531 0.1776 0.7104 0.7104 0.7160 0.5977 0.5977 0.4103 0.4103 0.5590 0.4956 0.4956 0.4078 0.4078 0.0845 0.1642 0.1642 0.3411 0.3411 0.3011 0.2727 0.2649 0.2649 0.2450 0.2161 0.2161 0.2131 0.1757 0.1906 0.1906 0.1905 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1379.06179134 Ewald energy TEWEN = 354218.73684762 -Hartree energ DENC = -404133.49114356 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.84311222 PAW double counting = 60897.41938115 -59275.88918016 entropy T*S EENTRO = 0.01269002 eigenvalues EBANDS = -2552.55656292 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.91243096 eV energy without entropy = -408.92512098 energy(sigma->0) = -408.91666096 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13221 total energy-change (2. order) :-0.9984678E-02 (-0.1691392E-02) number of electron 674.0000008 magnetization 9.8133089 augmentation part 200.1818015 magnetization 7.7105838 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 0.278115 electrons x Angstroem Tr[quadrupol] -14391.276422 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002263 eV added-field ion interaction 24.709638 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59364E+00 rms(broyden)= 0.59334E+00 rms(prec ) = 0.60686E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9161 7.9901 4.1881 4.1881 1.9375 1.6152 1.6152 1.0973 1.0973 1.2341 1.2341 0.8277 0.8277 0.6636 0.6636 0.1916 0.7124 0.7124 0.7065 0.5976 0.5814 0.5814 0.4943 0.4943 0.4231 0.4231 0.3446 0.3446 0.0857 0.3482 0.3261 0.1677 0.1677 0.2950 0.2731 0.2666 0.2568 0.2394 0.2290 0.1756 0.2006 0.1905 0.1905 0.1918 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1378.35966784 Ewald energy TEWEN = 354218.73684762 -Hartree energ DENC = -404138.63006610 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.74903229 PAW double counting = 60893.25130403 -59271.74193755 entropy T*S EENTRO = 0.01454299 eigenvalues EBANDS = -2546.61244008 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.92241563 eV energy without entropy = -408.93695862 energy(sigma->0) = -408.92726330 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16517 total energy-change (2. order) : 0.7052673E-01 (-0.1203131E-01) number of electron 674.0000008 magnetization 10.1144055 augmentation part 200.2317524 magnetization 7.8870750 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 0.211257 electrons x Angstroem Tr[quadrupol] -14391.872095 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001306 eV added-field ion interaction 18.769526 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58756E+00 rms(broyden)= 0.58679E+00 rms(prec ) = 0.61120E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9570 8.0066 5.1132 5.1132 1.9383 1.5414 1.5414 1.1139 1.1139 1.2620 1.2620 1.0210 1.0210 0.6741 0.6741 0.1948 0.7117 0.7117 0.7473 0.5580 0.5580 0.5970 0.5240 0.5240 0.4854 0.3898 0.3898 0.4280 0.0857 0.3517 0.3328 0.1628 0.1628 0.3042 0.2874 0.2691 0.2691 0.2534 0.2259 0.2371 0.1755 0.1905 0.1905 0.1920 0.2007 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.42051296 Ewald energy TEWEN = 354218.73684762 -Hartree energ DENC = -404156.33050730 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.61118183 PAW double counting = 60911.68728780 -59290.10825824 entropy T*S EENTRO = 0.01510049 eigenvalues EBANDS = -2522.83468738 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.85188890 eV energy without entropy = -408.86698939 energy(sigma->0) = -408.85692239 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16961 total energy-change (2. order) : 0.1041513E+00 (-0.1972830E-01) number of electron 674.0000008 magnetization 13.2025449 augmentation part 200.2818954 magnetization 10.8201731 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 0.159865 electrons x Angstroem Tr[quadrupol] -14392.183439 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000748 eV added-field ion interaction 14.203548 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64068E+00 rms(broyden)= 0.64005E+00 rms(prec ) = 0.67461E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8917 6.4819 4.1054 4.1054 1.5869 1.1109 1.1109 1.3693 1.3693 1.0856 1.0856 1.0344 1.0344 0.6655 0.6655 0.1594 0.7473 0.6248 0.6248 0.5507 0.5507 0.6086 0.5115 0.0625 0.4093 0.4093 0.3309 0.3309 0.3368 0.1813 0.1813 0.2695 0.2637 0.2637 0.2349 0.2494 0.2099 0.1757 0.1898 0.1898 0.1921 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.85509240 Ewald energy TEWEN = 354218.73684762 -Hartree energ DENC = -404169.10780729 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.47609795 PAW double counting = 60924.78707125 -59303.14362713 entropy T*S EENTRO = 0.01490052 eigenvalues EBANDS = -2505.31694622 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.74773759 eV energy without entropy = -408.76263811 energy(sigma->0) = -408.75270443 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16936 total energy-change (2. order) : 0.5951389E-01 (-0.1123272E-01) number of electron 674.0000008 magnetization 9.8578396 augmentation part 200.3065401 magnetization 6.9877160 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.215770 electrons x Angstroem Tr[quadrupol] -14391.921976 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001362 eV added-field ion interaction 18.526703 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70349E+00 rms(broyden)= 0.70338E+00 rms(prec ) = 0.74253E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9280 6.8620 4.7336 4.7336 1.6219 1.1775 1.1775 1.3039 1.3039 1.1168 1.1168 1.0409 1.0409 0.9027 0.6614 0.6614 0.1631 0.5974 0.5974 0.6192 0.6192 0.5712 0.5712 0.0583 0.4037 0.4037 0.4005 0.3296 0.3296 0.3364 0.1775 0.1775 0.1757 0.2098 0.1897 0.1897 0.1922 0.2356 0.2691 0.2622 0.2622 0.2497 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.17763344 Ewald energy TEWEN = 354218.73684762 -Hartree energ DENC = -404156.77956552 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.68163639 PAW double counting = 60934.88115912 -59313.05748512 entropy T*S EENTRO = 0.01156471 eigenvalues EBANDS = -2522.29064767 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.68822370 eV energy without entropy = -408.69978841 energy(sigma->0) = -408.69207860 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17295 total energy-change (2. order) : 0.4998002E+00 (-0.3016504E-01) number of electron 674.0000008 magnetization 7.3988054 augmentation part 200.2793875 magnetization 5.1736521 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.126137 electrons x Angstroem Tr[quadrupol] -14391.953174 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000465 eV added-field ion interaction 10.830585 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78242E+00 rms(broyden)= 0.78229E+00 rms(prec ) = 0.80697E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9453 7.6141 4.7955 4.7955 1.7325 1.2057 1.2057 1.0982 1.0982 1.2825 1.2825 1.1156 1.0614 1.0614 0.6697 0.6697 0.1500 0.6432 0.6432 0.6257 0.6257 0.5599 0.5599 0.4595 0.4595 0.0611 0.3920 0.1740 0.1740 0.3283 0.3283 0.3364 0.1757 0.2107 0.1898 0.1898 0.1921 0.2412 0.2412 0.2577 0.2577 0.2699 0.2699 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.48241245 Ewald energy TEWEN = 354218.73684762 -Hartree energ DENC = -404163.64001990 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.65265115 PAW double counting = 60922.17699701 -59300.44042295 entropy T*S EENTRO = 0.01563908 eigenvalues EBANDS = -2507.12316130 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.18842351 eV energy without entropy = -408.20406259 energy(sigma->0) = -408.19363654 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17104 total energy-change (2. order) : 0.9362363E+00 (-0.3039920E-01) number of electron 674.0000008 magnetization 7.1347908 augmentation part 200.2781034 magnetization 5.4415838 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.069224 electrons x Angstroem Tr[quadrupol] -14391.901533 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000140 eV added-field ion interaction 5.943835 eV (added to PSCEN) Broyden mixing: rms(total) = 0.97566E+00 rms(broyden)= 0.97560E+00 rms(prec ) = 0.99317E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9291 7.9242 4.6612 4.6612 1.7244 1.1549 1.1549 1.1000 1.1000 1.2740 1.2740 1.1713 1.0444 1.0444 0.6609 0.6609 0.6819 0.6819 0.1180 0.6440 0.6440 0.5432 0.5432 0.4837 0.4837 0.0729 0.1741 0.1741 0.3925 0.3414 0.3251 0.3251 0.2556 0.2556 0.2168 0.1769 0.1904 0.1904 0.1917 0.1917 0.2513 0.2513 0.2717 0.2679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.59598725 Ewald energy TEWEN = 354218.73684762 -Hartree energ DENC = -404163.96376402 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.94076071 PAW double counting = 60910.30834377 -59288.58392672 entropy T*S EENTRO = 0.00459248 eigenvalues EBANDS = -2501.24166166 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.25218725 eV energy without entropy = -407.25677973 energy(sigma->0) = -407.25371807 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13379 total energy-change (2. order) : 0.1810061E+00 (-0.2551659E-02) number of electron 674.0000008 magnetization 7.4203196 augmentation part 200.2842315 magnetization 5.8085070 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.066068 electrons x Angstroem Tr[quadrupol] -14391.835243 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000128 eV added-field ion interaction 5.672809 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10312E+01 rms(broyden)= 0.10312E+01 rms(prec ) = 0.10479E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9157 7.5930 4.7764 4.7764 1.6288 1.1138 1.1138 1.1500 1.1500 1.2025 1.2025 1.1647 1.1647 1.0996 0.6935 0.6935 0.6692 0.6692 0.0997 0.6586 0.6586 0.3104 0.3104 0.5307 0.5307 0.4729 0.4729 0.0640 0.3839 0.3373 0.3315 0.3315 0.2424 0.2424 0.1767 0.1951 0.1951 0.2003 0.1908 0.1908 0.2353 0.2769 0.2534 0.2702 0.2654 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.32497351 Ewald energy TEWEN = 354218.73684762 -Hartree energ DENC = -404161.86110649 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.94476199 PAW double counting = 60911.66382343 -59289.93660501 entropy T*S EENTRO = 0.00350723 eigenvalues EBANDS = -2502.89801671 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.07118112 eV energy without entropy = -407.07468835 energy(sigma->0) = -407.07235019 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10906 total energy-change (2. order) :-0.2659871E-01 (-0.1419206E-03) number of electron 674.0000008 magnetization 8.2608888 augmentation part 200.2857964 magnetization 6.5855117 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.071849 electrons x Angstroem Tr[quadrupol] -14391.745683 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000151 eV added-field ion interaction 6.169184 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10403E+01 rms(broyden)= 0.10403E+01 rms(prec ) = 0.10572E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8533 5.5107 4.4739 4.4739 1.6984 1.2650 1.2650 1.2075 0.9123 0.9123 0.6536 0.6536 0.9050 0.9050 0.7654 0.7654 0.0803 0.6012 0.6012 0.5452 0.5452 0.0581 0.4407 0.4407 0.3022 0.3022 0.3604 0.3604 0.3239 0.3239 0.1742 0.1804 0.1870 0.1870 0.1930 0.2346 0.2760 0.2760 0.2514 0.2597 0.2597 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.82132586 Ewald energy TEWEN = 354218.73684762 -Hartree energ DENC = -404160.14584922 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.91972289 PAW double counting = 60914.63296919 -59292.91054364 entropy T*S EENTRO = 0.00421639 eigenvalues EBANDS = -2505.10710222 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.09777982 eV energy without entropy = -407.10199622 energy(sigma->0) = -407.09918529 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15497 total energy-change (2. order) :-0.5548356E+00 (-0.5458510E-02) number of electron 674.0000008 magnetization 9.6757557 augmentation part 200.2839388 magnetization 7.7365253 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.089034 electrons x Angstroem Tr[quadrupol] -14391.803222 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000232 eV added-field ion interaction 7.644794 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98833E+00 rms(broyden)= 0.98832E+00 rms(prec ) = 0.10072E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8444 5.0453 4.6144 4.6144 1.6901 1.3093 1.3093 1.2511 1.0341 1.0341 0.9233 0.9233 0.6559 0.6559 0.7212 0.7212 0.0978 0.6250 0.5461 0.5461 0.5675 0.5201 0.0611 0.3161 0.3161 0.4082 0.4082 0.3957 0.3290 0.3290 0.1592 0.1729 0.1762 0.1881 0.1881 0.1931 0.2776 0.2776 0.2451 0.2528 0.2598 0.2598 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.29685451 Ewald energy TEWEN = 354218.73684762 -Hartree energ DENC = -404158.50833939 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.61755385 PAW double counting = 60927.79440528 -59306.04802769 entropy T*S EENTRO = 0.00862333 eigenvalues EBANDS = -2508.50116621 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.65261538 eV energy without entropy = -407.66123871 energy(sigma->0) = -407.65548982 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15254 total energy-change (2. order) :-0.1389877E+00 (-0.1902975E-02) number of electron 674.0000008 magnetization 9.6192336 augmentation part 200.2896888 magnetization 7.4296751 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.117377 electrons x Angstroem Tr[quadrupol] -14391.504182 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000403 eV added-field ion interaction 10.078414 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10116E+01 rms(broyden)= 0.10115E+01 rms(prec ) = 0.10314E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8392 4.7084 4.5200 4.5200 2.3831 1.2758 1.2758 1.0708 1.0708 1.1872 0.9510 0.9510 0.6578 0.6578 0.7138 0.7138 0.7625 0.0599 0.5434 0.5434 0.5348 0.5091 0.4430 0.4430 0.0583 0.3948 0.3624 0.3624 0.2641 0.2641 0.3130 0.3130 0.1746 0.1823 0.1883 0.1883 0.1956 0.1956 0.2361 0.2529 0.2596 0.2718 0.2718 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.73030369 Ewald energy TEWEN = 354218.73684762 -Hartree energ DENC = -404151.47206839 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.56849518 PAW double counting = 60935.48258766 -59313.71954653 entropy T*S EENTRO = 0.01470613 eigenvalues EBANDS = -2518.08356180 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.79160312 eV energy without entropy = -407.80630926 energy(sigma->0) = -407.79650517 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13364 total energy-change (2. order) : 0.3238644E+00 (-0.3074205E-02) number of electron 674.0000008 magnetization 9.3192706 augmentation part 200.2832155 magnetization 7.1541414 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.110914 electrons x Angstroem Tr[quadrupol] -14391.511521 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000360 eV added-field ion interaction 9.523439 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10756E+01 rms(broyden)= 0.10756E+01 rms(prec ) = 0.10943E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8222 4.2851 4.2851 4.1491 2.6550 1.1396 1.1396 1.3278 1.3278 1.1660 0.9695 0.9695 0.6698 0.6698 0.7243 0.7243 0.7675 0.4916 0.4916 0.5517 0.5517 0.5392 0.5392 0.0308 0.4739 0.0697 0.4050 0.4050 0.2618 0.2618 0.3382 0.3156 0.2822 0.2724 0.2597 0.2545 0.2545 0.2369 0.1784 0.1784 0.1748 0.1875 0.1875 0.1921 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.17537206 Ewald energy TEWEN = 354218.73684762 -Hartree energ DENC = -404151.77078130 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.70235475 PAW double counting = 60936.34251779 -59314.53948450 entropy T*S EENTRO = 0.01508721 eigenvalues EBANDS = -2517.08028568 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.46773873 eV energy without entropy = -407.48282594 energy(sigma->0) = -407.47276780 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10759 total energy-change (2. order) :-0.7865489E-01 (-0.2804295E-03) number of electron 674.0000008 magnetization 9.1985308 augmentation part 200.2832750 magnetization 7.0740542 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.108257 electrons x Angstroem Tr[quadrupol] -14391.543423 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000343 eV added-field ion interaction 9.295270 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10537E+01 rms(broyden)= 0.10537E+01 rms(prec ) = 0.10724E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8174 4.2663 4.2663 4.2114 2.5857 1.3138 1.3138 1.0648 1.0648 1.1652 0.9670 0.9670 0.6968 0.6968 0.7071 0.7071 0.5282 0.5282 0.7720 0.5494 0.5494 0.0493 0.5444 0.5444 0.3343 0.3343 0.4764 0.4136 0.4136 0.4017 0.1531 0.3385 0.1742 0.1777 0.2089 0.1879 0.1879 0.1924 0.3127 0.2988 0.2396 0.2541 0.2596 0.2727 0.2727 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.94721950 Ewald energy TEWEN = 354218.73684762 -Hartree energ DENC = -404152.16381174 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.65661484 PAW double counting = 60935.13375230 -59313.34608496 entropy T*S EENTRO = 0.01385487 eigenvalues EBANDS = -2516.47541938 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.54639362 eV energy without entropy = -407.56024849 energy(sigma->0) = -407.55101191 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12990 total energy-change (2. order) :-0.2815361E+00 (-0.2252689E-02) number of electron 674.0000008 magnetization 8.6118244 augmentation part 200.2873518 magnetization 6.4823659 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.113995 electrons x Angstroem Tr[quadrupol] -14391.518119 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000380 eV added-field ion interaction 9.447872 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99949E+00 rms(broyden)= 0.99949E+00 rms(prec ) = 0.10195E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8038 4.7979 4.7979 1.8595 1.6452 1.6452 0.9293 0.9293 1.0378 1.0378 1.0723 0.6317 0.6317 0.8958 0.6653 0.6653 0.7833 0.7833 0.6291 0.5503 0.5503 0.4946 0.4946 0.0486 0.4699 0.1380 0.3795 0.3626 0.2961 0.2961 0.1747 0.1774 0.1927 0.1927 0.3202 0.2386 0.2386 0.2843 0.2843 0.2625 0.2685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.09978411 Ewald energy TEWEN = 354218.73684762 -Hartree energ DENC = -404150.29640816 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.51452582 PAW double counting = 60935.25624479 -59313.48316533 entropy T*S EENTRO = 0.01363934 eigenvalues EBANDS = -2518.62003124 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.82792974 eV energy without entropy = -407.84156908 energy(sigma->0) = -407.83247618 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17218 total energy-change (2. order) :-0.9338268E+00 (-0.2526553E-01) number of electron 674.0000008 magnetization 6.8724942 augmentation part 200.3068660 magnetization 4.7241153 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.149208 electrons x Angstroem Tr[quadrupol] -14391.548745 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000651 eV added-field ion interaction 11.921168 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74649E+00 rms(broyden)= 0.74646E+00 rms(prec ) = 0.77664E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8064 4.8495 4.8495 2.1682 1.1177 1.1177 1.4577 1.4577 1.0436 1.0436 1.0529 0.7682 0.7682 0.8691 0.8369 0.8369 0.5940 0.5940 0.5998 0.5654 0.5654 0.5059 0.5059 0.0431 0.4282 0.4282 0.1329 0.3671 0.2817 0.2817 0.1742 0.1775 0.1915 0.1915 0.3287 0.2396 0.2396 0.2975 0.2625 0.2776 0.2776 0.2728 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.57280917 Ewald energy TEWEN = 354218.73684762 -Hartree energ DENC = -404141.12934879 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.99368799 PAW double counting = 60942.20409048 -59320.44493103 entropy T*S EENTRO = 0.01360553 eigenvalues EBANDS = -2530.65915084 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.76175656 eV energy without entropy = -408.77536209 energy(sigma->0) = -408.76629173 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16371 total energy-change (2. order) :-0.2604064E+00 (-0.4721754E-02) number of electron 674.0000008 magnetization 6.4128166 augmentation part 200.2337831 magnetization 4.7385147 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.113532 electrons x Angstroem Tr[quadrupol] -14391.787880 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000377 eV added-field ion interaction 8.732043 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66176E+00 rms(broyden)= 0.66150E+00 rms(prec ) = 0.67531E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7970 4.8659 4.8659 2.3779 1.0518 1.0518 1.4421 1.4421 1.0784 1.0784 1.0065 0.6020 0.6020 0.8507 0.8507 0.7590 0.7590 0.8145 0.5966 0.5966 0.6098 0.0187 0.5149 0.5149 0.4141 0.4141 0.4279 0.0996 0.3620 0.2728 0.2728 0.1752 0.1847 0.1847 0.1921 0.3127 0.2331 0.2444 0.2444 0.2820 0.2820 0.2624 0.2624 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.38395818 Ewald energy TEWEN = 354218.73684762 -Hartree energ DENC = -404144.85961689 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.70987350 PAW double counting = 60943.72563737 -59322.00859563 entropy T*S EENTRO = 0.00899654 eigenvalues EBANDS = -2523.66989698 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.02216297 eV energy without entropy = -409.03115951 energy(sigma->0) = -409.02516181 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 73) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14128 total energy-change (2. order) :-0.2911919E+00 (-0.1657430E-02) number of electron 674.0000008 magnetization 6.6059319 augmentation part 200.0446028 magnetization 5.6775901 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.111713 electrons x Angstroem Tr[quadrupol] -14391.867935 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000365 eV added-field ion interaction 8.592108 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85979E+00 rms(broyden)= 0.85826E+00 rms(prec ) = 0.85939E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7826 4.8772 4.8772 2.4083 0.9794 0.9794 1.4619 1.4619 1.0717 1.0717 0.9985 0.7621 0.7621 0.5964 0.5964 0.8817 0.8153 0.8153 0.1016 0.7122 0.5980 0.5980 0.0199 0.4947 0.4947 0.4675 0.4118 0.4118 0.1261 0.3630 0.2778 0.2778 0.1749 0.1820 0.1858 0.1918 0.3209 0.2243 0.2861 0.2861 0.2406 0.2639 0.2639 0.2594 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.24403524 Ewald energy TEWEN = 354218.73684762 -Hartree energ DENC = -404145.29502023 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.53532085 PAW double counting = 60942.60142828 -59320.90784565 entropy T*S EENTRO = 0.01308217 eigenvalues EBANDS = -2523.19183646 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.31335486 eV energy without entropy = -409.32643703 energy(sigma->0) = -409.31771559 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 74) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14851 total energy-change (2. order) : 0.3692335E+00 (-0.2579297E-02) number of electron 674.0000008 magnetization 6.2436264 augmentation part 200.0622468 magnetization 5.2235572 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.085563 electrons x Angstroem Tr[quadrupol] -14391.709024 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000214 eV added-field ion interaction 4.027971 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86690E+00 rms(broyden)= 0.86688E+00 rms(prec ) = 0.86782E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7922 4.9305 4.9305 2.4178 1.1885 1.1885 1.4644 1.4644 1.0696 1.0696 0.8630 0.8630 0.9892 0.9892 0.6155 0.6155 0.7666 0.7666 0.2470 0.2470 0.6339 0.6339 0.5079 0.5079 0.5537 0.5537 0.0296 0.4033 0.4033 0.2849 0.2849 0.3433 0.3096 0.1690 0.1752 0.1931 0.1931 0.1909 0.2203 0.2327 0.2800 0.2800 0.2599 0.2599 0.2664 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.68004907 Ewald energy TEWEN = 354218.73684762 -Hartree energ DENC = -404145.74233085 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.73454384 PAW double counting = 60945.67833307 -59323.96777884 entropy T*S EENTRO = 0.01360295 eigenvalues EBANDS = -2518.02802151 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.94412135 eV energy without entropy = -408.95772430 energy(sigma->0) = -408.94865566 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 75) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11091 total energy-change (2. order) : 0.5845530E-03 (-0.9684841E-04) number of electron 674.0000008 magnetization 7.1040584 augmentation part 200.0649108 magnetization 6.1431351 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.078672 electrons x Angstroem Tr[quadrupol] -14391.569671 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000181 eV added-field ion interaction 2.529913 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86186E+00 rms(broyden)= 0.86186E+00 rms(prec ) = 0.86357E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7104 3.3392 3.3392 1.3693 1.3693 1.4967 1.4967 0.9572 0.9572 1.0841 0.6144 0.6144 0.9455 0.9455 0.8434 0.8434 0.7025 0.0339 0.0446 0.5494 0.5494 0.5902 0.4992 0.4992 0.3044 0.3044 0.3641 0.3641 0.3930 0.3674 0.1768 0.1850 0.1939 0.2017 0.2151 0.3103 0.2554 0.2554 0.2702 0.2844 0.2844 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.18202454 Ewald energy TEWEN = 354218.73684762 -Hartree energ DENC = -404144.75353906 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.72737891 PAW double counting = 60942.80689892 -59321.11049434 entropy T*S EENTRO = 0.01171497 eigenvalues EBANDS = -2517.49500167 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.94353679 eV energy without entropy = -408.95525176 energy(sigma->0) = -408.94744178 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 76) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16468 total energy-change (2. order) :-0.4896647E+00 (-0.6843401E-02) number of electron 674.0000008 magnetization 6.1929886 augmentation part 200.0504125 magnetization 5.1859328 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.116487 electrons x Angstroem Tr[quadrupol] -14391.076354 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000397 eV added-field ion interaction 2.703316 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77783E+00 rms(broyden)= 0.77772E+00 rms(prec ) = 0.78051E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6986 3.2889 3.2889 1.3469 1.3469 1.4737 1.4737 0.9881 0.9881 1.1241 1.1241 0.8463 0.8463 0.6040 0.6040 0.7668 0.7668 0.5907 0.5372 0.5372 0.0321 0.2438 0.2438 0.4993 0.4993 0.4154 0.4154 0.1259 0.3943 0.3715 0.2208 0.2208 0.1763 0.1816 0.1914 0.2055 0.3192 0.2555 0.2555 0.2717 0.2812 0.2812 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.35521146 Ewald energy TEWEN = 354218.73684762 -Hartree energ DENC = -404135.84216453 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.57425743 PAW double counting = 60942.32916523 -59320.64499818 entropy T*S EENTRO = 0.01611224 eigenvalues EBANDS = -2526.90826605 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.43320145 eV energy without entropy = -409.44931369 energy(sigma->0) = -409.43857220 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 77) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13982 total energy-change (2. order) :-0.3589285E-01 (-0.5219302E-03) number of electron 674.0000008 magnetization 5.5682415 augmentation part 200.0473738 magnetization 4.6778070 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.119313 electrons x Angstroem Tr[quadrupol] -14391.103318 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000416 eV added-field ion interaction 2.412916 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75510E+00 rms(broyden)= 0.75509E+00 rms(prec ) = 0.75718E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7128 3.3163 3.3163 1.5834 1.5834 1.5254 0.9834 0.9834 1.2383 1.2383 1.0143 1.0143 0.5842 0.5842 0.7344 0.7344 0.7613 0.3441 0.3441 0.6123 0.6123 0.6402 0.0306 0.5778 0.5268 0.5121 0.4409 0.4409 0.1109 0.3759 0.3418 0.1764 0.1866 0.1866 0.1949 0.2047 0.2685 0.2685 0.2823 0.2823 0.2753 0.2520 0.2520 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.06479180 Ewald energy TEWEN = 354218.73684762 -Hartree energ DENC = -404136.14885999 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.52364332 PAW double counting = 60937.14660124 -59315.47164498 entropy T*S EENTRO = 0.01155964 eigenvalues EBANDS = -2526.28266627 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.46909430 eV energy without entropy = -409.48065395 energy(sigma->0) = -409.47294752 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 78) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16390 total energy-change (2. order) :-0.5006709E+00 (-0.8427632E-02) number of electron 674.0000008 magnetization 3.6619380 augmentation part 200.0463850 magnetization 2.8358612 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.153592 electrons x Angstroem Tr[quadrupol] -14390.887626 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000690 eV added-field ion interaction 2.647875 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58095E+00 rms(broyden)= 0.58090E+00 rms(prec ) = 0.58237E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7166 3.2638 3.2638 1.7285 1.7285 1.4723 1.4723 1.2908 0.9452 0.9452 0.8713 0.8713 0.6240 0.6240 0.8856 0.8856 0.3774 0.3774 0.7057 0.7057 0.6364 0.6364 0.0307 0.5950 0.4685 0.4685 0.5363 0.5105 0.3794 0.1211 0.3413 0.2731 0.2731 0.1679 0.1764 0.1881 0.1982 0.1982 0.2148 0.2897 0.2897 0.2753 0.2481 0.2571 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.29947733 Ewald energy TEWEN = 354218.73684762 -Hartree energ DENC = -404130.26734407 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.30728364 PAW double counting = 60933.44223496 -59311.79762238 entropy T*S EENTRO = 0.00947139 eigenvalues EBANDS = -2532.65074703 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.96976522 eV energy without entropy = -409.97923661 energy(sigma->0) = -409.97292235 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 79) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15877 total energy-change (2. order) :-0.2769574E+00 (-0.2395923E-02) number of electron 674.0000008 magnetization 2.5648847 augmentation part 200.0546842 magnetization 2.0794299 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.152791 electrons x Angstroem Tr[quadrupol] -14391.172132 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000683 eV added-field ion interaction 6.736931 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48650E+00 rms(broyden)= 0.48648E+00 rms(prec ) = 0.48773E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7121 3.2358 3.2358 1.9060 1.9060 1.8026 1.3578 1.1264 0.8451 0.8451 0.6836 0.6836 0.9288 0.9288 0.7957 0.7957 0.6948 0.6948 0.7282 0.7282 0.3629 0.3629 0.6022 0.4780 0.4780 0.5358 0.5040 0.0306 0.3816 0.1304 0.1304 0.3425 0.2695 0.2695 0.2917 0.2917 0.1764 0.1992 0.1992 0.1966 0.1966 0.1953 0.2755 0.2483 0.2607 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.38854075 Ewald energy TEWEN = 354218.73684762 -Hartree energ DENC = -404126.67640960 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.10190844 PAW double counting = 60927.48169030 -59305.89331007 entropy T*S EENTRO = 0.00180842 eigenvalues EBANDS = -2540.33843180 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.24672262 eV energy without entropy = -410.24853104 energy(sigma->0) = -410.24732543 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 80) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14405 total energy-change (2. order) :-0.1292480E+00 (-0.7811318E-03) number of electron 674.0000008 magnetization 2.6657425 augmentation part 200.0621192 magnetization 2.4084573 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.164884 electrons x Angstroem Tr[quadrupol] -14391.176603 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000795 eV added-field ion interaction 9.237936 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43945E+00 rms(broyden)= 0.43944E+00 rms(prec ) = 0.44082E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6782 2.4187 2.4187 1.8690 1.3036 1.3036 0.8961 0.8961 1.2041 1.2041 0.8114 0.8114 0.7942 0.7942 0.8248 0.8248 0.7282 0.7282 0.3466 0.3466 0.6146 0.6146 0.5178 0.5178 0.5257 0.0326 0.3887 0.3887 0.1250 0.3118 0.2942 0.2785 0.2785 0.1762 0.1762 0.1815 0.2009 0.2194 0.2265 0.2735 0.2596 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.88943364 Ewald energy TEWEN = 354218.73684762 -Hartree energ DENC = -404121.93167021 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.00278349 PAW double counting = 60922.80575011 -59301.24434049 entropy T*S EENTRO = -0.00055872 eigenvalues EBANDS = -2547.58484938 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.37597061 eV energy without entropy = -410.37541190 energy(sigma->0) = -410.37578437 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 81) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14865 total energy-change (2. order) :-0.1340960E+00 (-0.1396391E-02) number of electron 674.0000008 magnetization 2.5282939 augmentation part 200.0679624 magnetization 2.2359542 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.198744 electrons x Angstroem Tr[quadrupol] -14390.725955 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001156 eV added-field ion interaction 12.320996 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37692E+00 rms(broyden)= 0.37691E+00 rms(prec ) = 0.37781E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6988 2.7064 2.7064 1.0573 1.0573 1.7579 1.3063 1.3063 0.8600 0.8600 1.1012 1.1012 1.0103 1.0103 0.7842 0.7842 0.3901 0.3901 0.7423 0.7423 0.6001 0.6001 0.5439 0.5439 0.5536 0.0332 0.3941 0.3941 0.1114 0.3198 0.3198 0.2975 0.2975 0.2700 0.2700 0.2581 0.2188 0.2188 0.1971 0.1757 0.1757 0.1816 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.97213308 Ewald energy TEWEN = 354218.73684762 -Hartree energ DENC = -404110.96526958 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.92006690 PAW double counting = 60920.69626313 -59299.15923844 entropy T*S EENTRO = -0.00059322 eigenvalues EBANDS = -2561.66090938 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.51006657 eV energy without entropy = -410.50947335 energy(sigma->0) = -410.50986883 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 82) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16635 total energy-change (2. order) :-0.2124283E+00 (-0.6926737E-02) number of electron 674.0000008 magnetization 1.3120272 augmentation part 200.0835391 magnetization 0.9775525 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.256732 electrons x Angstroem Tr[quadrupol] -14390.104309 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001928 eV added-field ion interaction 16.681882 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23120E+00 rms(broyden)= 0.23112E+00 rms(prec ) = 0.23292E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7078 2.8395 2.8395 1.2391 1.2391 1.6174 1.4958 1.4958 1.1475 1.1475 1.1073 0.8799 0.8799 0.7854 0.7854 0.7489 0.7411 0.7411 0.4033 0.4033 0.6193 0.6193 0.5468 0.5468 0.5571 0.0334 0.1169 0.3908 0.3908 0.1598 0.3239 0.3239 0.1757 0.1819 0.1869 0.1980 0.2178 0.2178 0.2931 0.2931 0.2583 0.2701 0.2701 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.33224656 Ewald energy TEWEN = 354218.73684762 -Hartree energ DENC = -404093.37747483 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.82374311 PAW double counting = 60917.20534236 -59295.69474040 entropy T*S EENTRO = -0.00087100 eigenvalues EBANDS = -2583.69822162 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.72249489 eV energy without entropy = -410.72162389 energy(sigma->0) = -410.72220455 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 83) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16560 total energy-change (2. order) :-0.1238263E+00 (-0.5909269E-02) number of electron 674.0000008 magnetization 1.2470178 augmentation part 200.1124590 magnetization 1.1585488 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.316648 electrons x Angstroem Tr[quadrupol] -14389.294982 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002933 eV added-field ion interaction 20.575145 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13936E+00 rms(broyden)= 0.13919E+00 rms(prec ) = 0.14471E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7115 2.8985 2.8985 2.0228 1.6208 1.4555 1.4555 0.5771 1.2659 1.2659 0.9059 0.9059 0.8268 0.8268 1.0481 0.5105 0.5105 0.7568 0.7293 0.7293 0.6225 0.6225 0.5577 0.0333 0.4640 0.4640 0.3448 0.3448 0.1155 0.3816 0.3816 0.1736 0.1736 0.1766 0.1824 0.1999 0.2174 0.2220 0.3105 0.3105 0.2578 0.2768 0.2768 0.2728 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.22450442 Ewald energy TEWEN = 354218.73684762 -Hartree energ DENC = -404071.60084811 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.75988365 PAW double counting = 60905.76703817 -59284.31134160 entropy T*S EENTRO = -0.00252553 eigenvalues EBANDS = -2609.37051309 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.84632117 eV energy without entropy = -410.84379564 energy(sigma->0) = -410.84547932 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 84) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11464 total energy-change (2. order) : 0.6604309E-02 (-0.1079048E-03) number of electron 674.0000008 magnetization 0.7644326 augmentation part 200.1181898 magnetization 0.6927863 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.331146 electrons x Angstroem Tr[quadrupol] -14389.171645 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003208 eV added-field ion interaction 21.517160 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13935E+00 rms(broyden)= 0.13934E+00 rms(prec ) = 0.14599E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7416 3.4946 2.8959 2.8959 1.7197 1.5829 1.5829 1.2385 1.2385 0.8501 0.8501 0.9083 0.9083 1.0294 0.2465 0.6262 0.6262 0.7548 0.7156 0.7156 0.6413 0.6413 0.3482 0.3482 0.5552 0.4770 0.4770 0.0335 0.3886 0.3886 0.1134 0.3285 0.3179 0.1672 0.1774 0.1821 0.1821 0.1949 0.2141 0.2141 0.2831 0.2831 0.2748 0.2582 0.2582 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.16624409 Ewald energy TEWEN = 354218.73684762 -Hartree energ DENC = -404068.45074732 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.76887274 PAW double counting = 60902.66627525 -59281.21443680 entropy T*S EENTRO = -0.00279247 eigenvalues EBANDS = -2613.46061328 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.83971686 eV energy without entropy = -410.83692439 energy(sigma->0) = -410.83878603 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 85) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12096 total energy-change (2. order) :-0.8156992E-02 (-0.1617479E-03) number of electron 674.0000008 magnetization 0.4730259 augmentation part 200.1305887 magnetization 0.5222187 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.350538 electrons x Angstroem Tr[quadrupol] -14388.950639 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003595 eV added-field ion interaction 22.777225 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13992E+00 rms(broyden)= 0.13992E+00 rms(prec ) = 0.14833E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7085 2.8342 2.0604 2.0604 1.7743 1.7743 1.3275 1.3275 0.8513 0.8513 0.9086 0.9086 0.8914 0.8914 0.7845 0.7845 0.5264 0.5264 0.6424 0.6424 0.2404 0.2404 0.5642 0.5113 0.5113 0.0761 0.0761 0.3802 0.3608 0.3608 0.3214 0.3214 0.2803 0.2782 0.2570 0.2391 0.2252 0.2015 0.1688 0.1773 0.1812 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1376.42592263 Ewald energy TEWEN = 354218.73684762 -Hartree energ DENC = -404062.35035441 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.76033894 PAW double counting = 60897.21468740 -59275.77265701 entropy T*S EENTRO = -0.00277047 eigenvalues EBANDS = -2620.81052186 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.84787385 eV energy without entropy = -410.84510338 energy(sigma->0) = -410.84695036 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 86) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16500 total energy-change (2. order) : 0.1631297E-01 (-0.4280194E-02) number of electron 674.0000008 magnetization 0.5170621 augmentation part 200.1796519 magnetization 0.6228536 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.420514 electrons x Angstroem Tr[quadrupol] -14387.926203 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005173 eV added-field ion interaction 26.069417 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19667E+00 rms(broyden)= 0.19651E+00 rms(prec ) = 0.21166E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7040 2.6765 2.0795 2.0795 1.8877 1.8877 1.3080 1.3080 1.0343 1.0343 0.7230 0.7230 0.8553 0.8553 0.3193 0.3193 0.5880 0.5880 0.7320 0.7320 0.6666 0.6666 0.5650 0.5650 0.0659 0.0659 0.4276 0.4276 0.3812 0.3812 0.3438 0.3033 0.3033 0.1671 0.1747 0.1796 0.2034 0.2251 0.2471 0.2471 0.2525 0.2737 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1379.71653670 Ewald energy TEWEN = 354218.73684762 -Hartree energ DENC = -404037.25807588 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.83861220 PAW double counting = 60887.63175132 -59266.20646709 entropy T*S EENTRO = -0.00254759 eigenvalues EBANDS = -2649.23885147 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.83156088 eV energy without entropy = -410.82901329 energy(sigma->0) = -410.83071168 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 87) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14214 total energy-change (2. order) : 0.4530498E-01 (-0.6756220E-03) number of electron 674.0000008 magnetization 0.5067440 augmentation part 200.2070298 magnetization 0.6256500 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.450013 electrons x Angstroem Tr[quadrupol] -14387.564080 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005925 eV added-field ion interaction 27.898225 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23991E+00 rms(broyden)= 0.23979E+00 rms(prec ) = 0.26070E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6967 2.6762 1.9325 1.9325 1.8888 1.8888 1.3595 1.3595 1.0883 1.0883 0.3200 0.3200 0.8541 0.8541 0.7672 0.7672 0.7008 0.7008 0.5980 0.5980 0.7064 0.7064 0.5892 0.5892 0.0269 0.4267 0.4267 0.1016 0.4062 0.3969 0.2795 0.2795 0.3121 0.2992 0.2992 0.1718 0.1718 0.1813 0.2042 0.2303 0.2303 0.2739 0.2563 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1381.54459271 Ewald energy TEWEN = 354218.73684762 -Hartree energ DENC = -404028.10020331 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.91976449 PAW double counting = 60883.05920594 -59261.63174020 entropy T*S EENTRO = -0.00052493 eigenvalues EBANDS = -2660.26483155 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.78625590 eV energy without entropy = -410.78573098 energy(sigma->0) = -410.78608093 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 88) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10932 total energy-change (2. order) : 0.2985435E-01 (-0.4226503E-04) number of electron 674.0000008 magnetization 0.4312623 augmentation part 200.2155346 magnetization 0.5705975 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.453013 electrons x Angstroem Tr[quadrupol] -14387.523227 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006004 eV added-field ion interaction 28.084191 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25029E+00 rms(broyden)= 0.25026E+00 rms(prec ) = 0.27299E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7023 2.6811 1.9393 1.9393 2.0700 2.0700 1.2887 1.2887 0.5218 0.5218 1.0936 1.0936 0.8683 0.8683 0.7233 0.7233 0.5951 0.5951 0.7061 0.7061 0.7035 0.7035 0.5791 0.5791 0.0322 0.3582 0.3582 0.1025 0.4473 0.3938 0.3938 0.3511 0.3149 0.3149 0.3087 0.1693 0.1717 0.1754 0.2056 0.2200 0.2739 0.2371 0.2554 0.2554 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1381.73047939 Ewald energy TEWEN = 354218.73684762 -Hartree energ DENC = -404026.89037989 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.95660736 PAW double counting = 60881.74865143 -59260.32075456 entropy T*S EENTRO = -0.00059075 eigenvalues EBANDS = -2661.66789547 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.75640155 eV energy without entropy = -410.75581080 energy(sigma->0) = -410.75620463 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 89) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12638 total energy-change (2. order) :-0.6636524E-02 (-0.1966059E-03) number of electron 674.0000008 magnetization 0.4707176 augmentation part 200.3198162 magnetization 0.9144236 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.460901 electrons x Angstroem Tr[quadrupol] -14387.449640 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006215 eV added-field ion interaction 28.573215 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43375E+00 rms(broyden)= 0.43292E+00 rms(prec ) = 0.47708E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7099 3.1593 2.0706 2.0706 2.0450 2.0450 0.6549 0.6549 1.1386 1.1386 1.2023 1.2023 0.8360 0.8360 0.8166 0.8166 0.7369 0.7369 0.7067 0.7067 0.0538 0.5321 0.5321 0.5746 0.5746 0.0292 0.4386 0.4386 0.4456 0.0937 0.3312 0.3312 0.3730 0.3131 0.3131 0.3135 0.1699 0.1699 0.1850 0.2056 0.2056 0.2720 0.2446 0.2626 0.2561 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1382.21929260 Ewald energy TEWEN = 354218.73684762 -Hartree energ DENC = -404024.54471235 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.97985129 PAW double counting = 60879.33802880 -59257.91009019 entropy T*S EENTRO = -0.00474758 eigenvalues EBANDS = -2664.52814158 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.76303807 eV energy without entropy = -410.75829050 energy(sigma->0) = -410.76145555 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 90) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11689 total energy-change (2. order) : 0.1371314E+00 (-0.1571879E-03) number of electron 674.0000008 magnetization 0.5614311 augmentation part 200.2958738 magnetization 0.9278063 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.460188 electrons x Angstroem Tr[quadrupol] -14387.461248 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006196 eV added-field ion interaction 28.529028 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38482E+00 rms(broyden)= 0.38481E+00 rms(prec ) = 0.42440E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6879 2.5378 2.5378 2.3326 1.4776 1.4776 1.1627 1.1627 1.0063 1.0063 0.5677 0.5677 1.1223 1.1223 0.7166 0.7166 0.0722 0.5449 0.5449 0.6326 0.6326 0.6005 0.0564 0.0564 0.3433 0.3433 0.4192 0.4192 0.3846 0.3846 0.3549 0.1687 0.1744 0.1879 0.1879 0.2127 0.2127 0.2829 0.2695 0.2590 0.2552 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1382.17512518 Ewald energy TEWEN = 354218.73684762 -Hartree energ DENC = -404024.73524838 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.10167463 PAW double counting = 60879.46103845 -59258.03301573 entropy T*S EENTRO = -0.00450852 eigenvalues EBANDS = -2664.27845320 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.62590664 eV energy without entropy = -410.62139812 energy(sigma->0) = -410.62440380 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 91) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13380 total energy-change (2. order) : 0.1494268E-03 (-0.1967526E-03) number of electron 674.0000008 magnetization 0.5266980 augmentation part 200.4223021 magnetization 1.2348677 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.469369 electrons x Angstroem Tr[quadrupol] -14387.358630 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006445 eV added-field ion interaction 29.098150 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66354E+00 rms(broyden)= 0.66277E+00 rms(prec ) = 0.72538E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6820 2.5516 2.5516 2.3708 1.4283 1.4283 0.5945 0.5945 1.2191 1.2191 1.1069 1.1069 0.9974 0.9974 0.1067 0.6914 0.6914 0.5413 0.5413 0.6359 0.6359 0.4270 0.4270 0.0148 0.5396 0.0655 0.4475 0.4475 0.3927 0.3927 0.3259 0.1699 0.1743 0.1873 0.1873 0.2307 0.2741 0.2741 0.2582 0.2582 0.2535 0.2026 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1382.74399747 Ewald energy TEWEN = 354218.73684762 -Hartree energ DENC = -404022.78374193 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.15012431 PAW double counting = 60875.88870904 -59254.46959266 entropy T*S EENTRO = -0.00085306 eigenvalues EBANDS = -2666.84188133 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.62575721 eV energy without entropy = -410.62490415 energy(sigma->0) = -410.62547286 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 92) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14608 total energy-change (2. order) : 0.1058453E+00 (-0.3841549E-03) number of electron 674.0000008 magnetization -0.1892372 augmentation part 200.4576916 magnetization 0.5729115 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.490449 electrons x Angstroem Tr[quadrupol] -14387.105516 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007037 eV added-field ion interaction 30.405036 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73562E+00 rms(broyden)= 0.73550E+00 rms(prec ) = 0.80629E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6830 2.5627 2.5627 2.2781 0.7391 0.7391 1.6047 1.6047 1.0011 1.0011 1.1102 1.1102 1.1425 1.1425 0.0934 0.5593 0.5593 0.3807 0.3807 0.6531 0.6531 0.6383 0.6383 0.0201 0.5369 0.0790 0.4335 0.4335 0.3650 0.3650 0.3869 0.3869 0.3156 0.1690 0.1744 0.1860 0.1860 0.2021 0.2249 0.2822 0.2680 0.2541 0.2613 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1384.05029135 Ewald energy TEWEN = 354218.73684762 -Hartree energ DENC = -404016.05724814 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.33155697 PAW double counting = 60870.87809788 -59249.46291474 entropy T*S EENTRO = -0.00254530 eigenvalues EBANDS = -2674.94463086 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.51991191 eV energy without entropy = -410.51736661 energy(sigma->0) = -410.51906347 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 93) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16775 total energy-change (2. order) :-0.2756756E+00 (-0.2001788E-02) number of electron 674.0000008 magnetization -0.6968269 augmentation part 200.5325957 magnetization 0.3152006 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.541377 electrons x Angstroem Tr[quadrupol] -14386.470880 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008575 eV added-field ion interaction 33.562288 eV (added to PSCEN) Broyden mixing: rms(total) = 0.80096E+00 rms(broyden)= 0.80086E+00 rms(prec ) = 0.88953E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6872 2.8458 2.8458 1.4299 1.8115 1.8115 1.3759 1.0867 1.0867 1.1645 1.1645 0.3935 1.0746 0.4195 0.4195 0.8473 0.0941 0.7466 0.7466 0.5562 0.5562 0.0040 0.6249 0.6249 0.0797 0.4323 0.4323 0.4261 0.4261 0.4097 0.4097 0.3956 0.3134 0.1689 0.1743 0.1858 0.1858 0.2781 0.2781 0.2136 0.2242 0.2681 0.2549 0.2618 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1387.20600559 Ewald energy TEWEN = 354218.73684762 -Hartree energ DENC = -403998.06897944 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.40464361 PAW double counting = 60856.65497367 -59235.25584721 entropy T*S EENTRO = -0.00044398 eigenvalues EBANDS = -2696.42342067 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.79558748 eV energy without entropy = -410.79514350 energy(sigma->0) = -410.79543949 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 94) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14360 total energy-change (2. order) :-0.1063340E+00 (-0.3969651E-03) number of electron 674.0000008 magnetization -0.8422818 augmentation part 200.5403488 magnetization 0.3245226 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.547955 electrons x Angstroem Tr[quadrupol] -14386.392767 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008784 eV added-field ion interaction 33.970074 eV (added to PSCEN) Broyden mixing: rms(total) = 0.80269E+00 rms(broyden)= 0.80268E+00 rms(prec ) = 0.89490E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6712 2.7423 2.7423 1.8503 1.8503 1.0650 0.6352 1.3275 1.1941 1.1941 1.0958 1.0958 1.0673 0.3692 0.8459 0.7141 0.7141 0.3740 0.3740 0.1020 0.5569 0.5569 0.6234 0.6234 0.0113 0.5503 0.4697 0.4697 0.0794 0.3575 0.3575 0.3728 0.3728 0.3107 0.1688 0.1826 0.1791 0.1791 0.2146 0.2270 0.2654 0.2654 0.2716 0.2509 0.2609 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1387.61358247 Ewald energy TEWEN = 354218.73684762 -Hartree energ DENC = -403995.28465012 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.38228069 PAW double counting = 60852.73156691 -59231.34039903 entropy T*S EENTRO = -0.00050315 eigenvalues EBANDS = -2699.69128021 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.90192150 eV energy without entropy = -410.90141836 energy(sigma->0) = -410.90175379 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 95) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10949 total energy-change (2. order) :-0.2109401E-01 (-0.2885026E-04) number of electron 674.0000008 magnetization 0.8239615 augmentation part 200.5426902 magnetization 2.0410649 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.548936 electrons x Angstroem Tr[quadrupol] -14386.371374 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008816 eV added-field ion interaction 34.030875 eV (added to PSCEN) Broyden mixing: rms(total) = 0.80275E+00 rms(broyden)= 0.80275E+00 rms(prec ) = 0.89550E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6033 1.8354 1.8354 0.9249 0.9249 1.5769 1.4259 1.4259 0.5431 1.1663 0.9470 0.9470 0.8771 0.4493 0.4493 0.7008 0.7008 0.0991 0.5299 0.5299 0.5871 0.5871 0.5649 0.0199 0.4698 0.4045 0.3653 0.3653 0.1030 0.3192 0.2679 0.2679 0.2700 0.2624 0.2376 0.2376 0.2045 0.1831 0.1831 0.1714 0.1714 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1387.67435196 Ewald energy TEWEN = 354218.73684762 -Hartree energ DENC = -403994.68471162 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.37702799 PAW double counting = 60851.62896625 -59230.23879811 entropy T*S EENTRO = -0.00059106 eigenvalues EBANDS = -2700.36674186 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.92301552 eV energy without entropy = -410.92242445 energy(sigma->0) = -410.92281850 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 96) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17750 total energy-change (2. order) : 0.6232241E+00 (-0.1655738E-01) number of electron 674.0000008 magnetization -0.0932957 augmentation part 200.1798400 magnetization -0.0287956 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.450561 electrons x Angstroem Tr[quadrupol] -14387.612887 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005939 eV added-field ion interaction 29.276493 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19564E+00 rms(broyden)= 0.18242E+00 rms(prec ) = 0.19932E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6249 1.9735 1.9735 1.0995 1.0995 1.5487 1.5487 1.4082 1.1874 1.0556 1.0556 0.8839 0.6358 0.6358 0.1750 0.7764 0.7764 0.5709 0.5709 0.0660 0.5921 0.5921 0.5962 0.0145 0.5182 0.0950 0.4116 0.3676 0.3676 0.1516 0.1710 0.1789 0.1789 0.3215 0.2751 0.2751 0.2117 0.2117 0.2790 0.2457 0.2631 0.2631 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1382.92284643 Ewald energy TEWEN = 354218.73684762 -Hartree energ DENC = -404031.50529612 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.35120758 PAW double counting = 60872.68834101 -59251.26327592 entropy T*S EENTRO = -0.00267568 eigenvalues EBANDS = -2658.17841963 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.29979139 eV energy without entropy = -410.29711572 energy(sigma->0) = -410.29889950 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 97) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17693 total energy-change (2. order) :-0.7999552E+00 (-0.6094104E-02) number of electron 674.0000008 magnetization -1.1232938 augmentation part 200.6061192 magnetization -0.3147989 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.563933 electrons x Angstroem Tr[quadrupol] -14385.904571 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009304 eV added-field ion interaction 36.643202 eV (added to PSCEN) Broyden mixing: rms(total) = 0.93539E+00 rms(broyden)= 0.93356E+00 rms(prec ) = 0.10400E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6337 2.7222 1.0692 1.0692 1.6136 1.6136 1.6356 1.3722 1.1617 1.1617 0.6950 0.6950 0.9768 0.9104 0.9104 0.6047 0.6047 0.0953 0.0953 0.6528 0.6528 0.5832 0.5832 0.0126 0.5086 0.4445 0.0910 0.3890 0.3890 0.2615 0.2615 0.3212 0.3075 0.1721 0.1721 0.1679 0.1937 0.2088 0.2088 0.2810 0.2617 0.2531 0.2324 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1390.28619021 Ewald energy TEWEN = 354218.73684762 -Hartree energ DENC = -403988.26937208 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.99920995 PAW double counting = 60842.60804990 -59221.19630915 entropy T*S EENTRO = -0.00525198 eigenvalues EBANDS = -2709.20974441 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.09974662 eV energy without entropy = -411.09449464 energy(sigma->0) = -411.09799596 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 98) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16990 total energy-change (2. order) :-0.3576890E-01 (-0.1560223E-02) number of electron 674.0000008 magnetization -1.4740558 augmentation part 200.6656746 magnetization -0.4741292 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.576994 electrons x Angstroem Tr[quadrupol] -14385.601988 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009740 eV added-field ion interaction 37.491855 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10090E+01 rms(broyden)= 0.10088E+01 rms(prec ) = 0.11310E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6338 2.9300 1.6225 1.6225 1.0413 1.0413 1.5708 1.2042 1.2042 1.3042 1.1570 0.7002 0.7002 0.8243 0.8243 0.6138 0.6138 0.1290 0.0763 0.6769 0.6769 0.5648 0.5648 0.5773 0.0108 0.0804 0.3520 0.3520 0.4190 0.3709 0.3709 0.3304 0.1574 0.1722 0.1722 0.1796 0.2057 0.2057 0.2917 0.2917 0.2709 0.2709 0.2449 0.2616 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1391.13440778 Ewald energy TEWEN = 354218.73684762 -Hartree energ DENC = -403978.56692806 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.07283928 PAW double counting = 60839.04955818 -59217.64533335 entropy T*S EENTRO = -0.00559096 eigenvalues EBANDS = -2719.86194934 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.13551553 eV energy without entropy = -411.12992457 energy(sigma->0) = -411.13365187 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 99) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14261 total energy-change (2. order) :-0.3112459E-01 (-0.2121192E-03) number of electron 674.0000008 magnetization -2.2691885 augmentation part 200.6280462 magnetization -1.0647760 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.573108 electrons x Angstroem Tr[quadrupol] -14385.537975 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009609 eV added-field ion interaction 37.239328 eV (added to PSCEN) Broyden mixing: rms(total) = 0.94492E+00 rms(broyden)= 0.94488E+00 rms(prec ) = 0.10557E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6538 3.2207 1.9686 1.6411 1.6411 1.1043 1.1043 1.6282 1.2973 0.9655 0.9655 0.8931 0.8931 0.9493 0.1339 0.4471 0.4471 0.6856 0.6856 0.6710 0.6710 0.5512 0.5512 0.0301 0.5499 0.5223 0.0331 0.0830 0.3909 0.3909 0.2800 0.2800 0.3522 0.3038 0.3038 0.1553 0.1729 0.1729 0.1834 0.2041 0.2041 0.2708 0.2708 0.2554 0.2404 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1390.88201173 Ewald energy TEWEN = 354218.73684762 -Hartree energ DENC = -403976.61177467 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.04542295 PAW double counting = 60840.63841211 -59219.23329616 entropy T*S EENTRO = -0.00461009 eigenvalues EBANDS = -2721.57028692 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.16664012 eV energy without entropy = -411.16203003 energy(sigma->0) = -411.16510342 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 100) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16654 total energy-change (2. order) :-0.2972914E+00 (-0.2482961E-02) number of electron 674.0000008 magnetization -2.0224499 augmentation part 200.5628562 magnetization -0.3735734 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.576550 electrons x Angstroem Tr[quadrupol] -14385.300442 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009725 eV added-field ion interaction 34.022559 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83599E+00 rms(broyden)= 0.83565E+00 rms(prec ) = 0.93196E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6250 3.0203 1.8952 1.5976 0.9156 0.9156 1.3794 1.3794 1.1081 0.9753 0.9753 0.7888 0.7888 0.7417 0.7417 0.4679 0.4679 0.1079 0.0480 0.6331 0.6331 0.4352 0.4352 0.5398 0.0322 0.0891 0.3904 0.3669 0.3107 0.3107 0.1711 0.1733 0.2013 0.2013 0.1882 0.1913 0.2997 0.2746 0.2746 0.2751 0.2594 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1387.66512657 Ewald energy TEWEN = 354218.73684762 -Hartree energ DENC = -403972.87302321 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.98676813 PAW double counting = 60840.51597186 -59219.08862014 entropy T*S EENTRO = -0.00004420 eigenvalues EBANDS = -2722.35759142 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.46393147 eV energy without entropy = -411.46388727 energy(sigma->0) = -411.46391674 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 101) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14064 total energy-change (2. order) :-0.3125949E-01 (-0.2546802E-03) number of electron 674.0000008 magnetization -1.7025982 augmentation part 200.5554385 magnetization -0.1360909 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.572874 electrons x Angstroem Tr[quadrupol] -14385.155048 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009601 eV added-field ion interaction 32.096421 eV (added to PSCEN) Broyden mixing: rms(total) = 0.82762E+00 rms(broyden)= 0.82760E+00 rms(prec ) = 0.92230E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6344 3.1005 2.1943 1.6598 0.9315 0.9315 1.3677 1.3677 1.0995 0.8131 0.8131 0.9847 0.9847 0.1213 0.0456 0.4985 0.4985 0.4524 0.4524 0.7266 0.7266 0.6297 0.6333 0.6333 0.0315 0.0853 0.3905 0.3391 0.3391 0.3665 0.1673 0.1734 0.1821 0.1821 0.2013 0.3083 0.2505 0.2505 0.2860 0.2676 0.2766 0.2471 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1385.73911180 Ewald energy TEWEN = 354218.73684762 -Hartree energ DENC = -403972.77937722 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.91079421 PAW double counting = 60846.23531533 -59224.78953124 entropy T*S EENTRO = -0.00054934 eigenvalues EBANDS = -2720.49843545 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.49519096 eV energy without entropy = -411.49464162 energy(sigma->0) = -411.49500785 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 102) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14840 total energy-change (2. order) : 0.1040819E+00 (-0.6558077E-03) number of electron 674.0000008 magnetization -1.6028742 augmentation part 200.5338186 magnetization -0.1363975 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.560331 electrons x Angstroem Tr[quadrupol] -14385.089518 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009185 eV added-field ion interaction 29.721848 eV (added to PSCEN) Broyden mixing: rms(total) = 0.82064E+00 rms(broyden)= 0.82064E+00 rms(prec ) = 0.90888E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6332 3.1322 2.3155 1.6715 0.9350 0.9350 1.4597 1.4597 1.1460 0.8517 0.8517 0.9723 0.9723 0.7341 0.7341 0.5100 0.5100 0.3968 0.3968 0.6642 0.5862 0.5862 0.0735 0.0387 0.4276 0.0831 0.0831 0.3751 0.3751 0.3354 0.1955 0.1955 0.1701 0.1701 0.1867 0.2201 0.2201 0.2985 0.2603 0.2603 0.2778 0.2641 0.2641 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1383.36495520 Ewald energy TEWEN = 354218.73684762 -Hartree energ DENC = -403974.96994668 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.85578293 PAW double counting = 60850.45737351 -59229.00648797 entropy T*S EENTRO = 0.00012614 eigenvalues EBANDS = -2715.78039312 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.39110906 eV energy without entropy = -411.39123520 energy(sigma->0) = -411.39115111 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 103) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12780 total energy-change (2. order) :-0.1437997E-01 (-0.1131424E-03) number of electron 674.0000008 magnetization -1.4663469 augmentation part 200.5305089 magnetization -0.0399169 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.554729 electrons x Angstroem Tr[quadrupol] -14385.087381 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009003 eV added-field ion interaction 29.424676 eV (added to PSCEN) Broyden mixing: rms(total) = 0.81310E+00 rms(broyden)= 0.81309E+00 rms(prec ) = 0.90043E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6597 3.1134 2.2896 1.2065 1.2065 1.6284 1.4882 1.4882 1.2611 0.9375 0.9375 0.9621 0.9621 0.4791 0.4791 0.7139 0.7139 0.7186 0.7124 0.7124 0.0831 0.0831 0.6066 0.6066 0.0175 0.4490 0.0829 0.3797 0.3797 0.3214 0.3214 0.1811 0.1811 0.1714 0.1685 0.1870 0.2728 0.2728 0.2943 0.2943 0.2545 0.2545 0.2473 0.2473 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1383.06796612 Ewald energy TEWEN = 354218.73684762 -Hartree energ DENC = -403975.15033074 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.81251964 PAW double counting = 60853.21503477 -59231.75924283 entropy T*S EENTRO = -0.00041139 eigenvalues EBANDS = -2715.27850554 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.40548903 eV energy without entropy = -411.40507764 energy(sigma->0) = -411.40535190 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 104) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14716 total energy-change (2. order) : 0.2897797E-01 (-0.2928917E-03) number of electron 674.0000008 magnetization -1.4234873 augmentation part 200.5143821 magnetization -0.0777245 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.535247 electrons x Angstroem Tr[quadrupol] -14385.236563 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008381 eV added-field ion interaction 28.391267 eV (added to PSCEN) Broyden mixing: rms(total) = 0.79299E+00 rms(broyden)= 0.79299E+00 rms(prec ) = 0.87709E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6838 3.9024 1.9921 1.9921 1.2900 1.2900 1.6466 1.2621 1.2621 0.8627 0.8627 1.0044 1.0044 0.8985 0.8985 0.5041 0.5041 0.7392 0.7392 0.7220 0.6129 0.6129 0.0739 0.0739 0.4975 0.0207 0.0788 0.3804 0.3804 0.3277 0.3277 0.3249 0.2684 0.2684 0.1685 0.1872 0.1872 0.1725 0.1759 0.2807 0.2807 0.2441 0.2589 0.2534 0.2534 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1382.03517766 Ewald energy TEWEN = 354218.73684762 -Hartree energ DENC = -403978.34601690 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.74771532 PAW double counting = 60859.49120168 -59238.02910034 entropy T*S EENTRO = -0.00046994 eigenvalues EBANDS = -2710.96249947 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.37651106 eV energy without entropy = -411.37604112 energy(sigma->0) = -411.37635441 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 105) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13971 total energy-change (2. order) :-0.7482575E-01 (-0.1935385E-03) number of electron 674.0000008 magnetization -1.3077386 augmentation part 200.5185632 magnetization -0.0097140 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 0.533515 electrons x Angstroem Tr[quadrupol] -14386.251751 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008327 eV added-field ion interaction 48.992968 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78369E+00 rms(broyden)= 0.78369E+00 rms(prec ) = 0.86891E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6711 4.3662 1.7887 1.7887 1.6994 1.1513 1.1513 0.8562 0.8562 1.0902 0.9704 0.9704 0.9294 0.7487 0.7487 0.1113 0.5248 0.5248 0.6547 0.6547 0.0335 0.5188 0.1202 0.1202 0.1051 0.4107 0.3904 0.3904 0.1986 0.1986 0.3361 0.3361 0.1711 0.1825 0.1769 0.2296 0.2643 0.2643 0.2584 0.2798 0.2730 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1402.63693301 Ewald energy TEWEN = 354218.73684762 -Hartree energ DENC = -403976.52735570 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.65732832 PAW double counting = 60863.09119018 -59241.62791636 entropy T*S EENTRO = -0.00061911 eigenvalues EBANDS = -2733.36837809 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.45133681 eV energy without entropy = -411.45071770 energy(sigma->0) = -411.45113044 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 106) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15624 total energy-change (2. order) : 0.1447537E-01 (-0.4659942E-03) number of electron 674.0000008 magnetization -1.2729799 augmentation part 200.5023727 magnetization -0.0639017 DIPCOR: dipole corrections for dipol direction 3 min pos 280, dipolmoment 0.000000 0.000000 0.500469 electrons x Angstroem Tr[quadrupol] -14386.825174 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007328 eV added-field ion interaction 54.917671 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76014E+00 rms(broyden)= 0.76014E+00 rms(prec ) = 0.84106E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6861 4.8960 1.8527 1.8527 1.7043 0.9247 0.9247 1.1055 1.1055 1.0803 0.9721 0.9721 0.9433 0.6438 0.6438 0.7284 0.7284 0.1133 0.6574 0.6574 0.0176 0.1681 0.1681 0.5416 0.1034 0.4106 0.3816 0.3816 0.3506 0.1765 0.1765 0.1730 0.1865 0.2262 0.2262 0.3203 0.2730 0.2730 0.2864 0.2482 0.2602 0.2751 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1408.56263543 Ewald energy TEWEN = 354218.73684762 -Hartree energ DENC = -403979.86696858 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.54888615 PAW double counting = 60871.37451197 -59249.90661536 entropy T*S EENTRO = -0.00085335 eigenvalues EBANDS = -2735.83593864 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.43686144 eV energy without entropy = -411.43600809 energy(sigma->0) = -411.43657699 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 107) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14937 total energy-change (2. order) : 0.1475965E-01 (-0.3262521E-03) number of electron 674.0000008 magnetization -0.9792315 augmentation part 200.4905310 magnetization 0.1871383 DIPCOR: dipole corrections for dipol direction 3 min pos 283, dipolmoment 0.000000 0.000000 0.479376 electrons x Angstroem Tr[quadrupol] -14387.072110 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006723 eV added-field ion interaction 56.893993 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74066E+00 rms(broyden)= 0.74066E+00 rms(prec ) = 0.81961E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7003 5.1195 1.8628 1.8628 1.8683 1.0036 1.0036 1.3751 1.0689 1.0689 0.9923 0.9923 0.8165 0.8165 0.8053 0.7581 0.5857 0.5857 0.6671 0.6378 0.0606 0.0361 0.1513 0.1513 0.4185 0.4185 0.3929 0.3929 0.0909 0.3435 0.1834 0.1834 0.1714 0.1797 0.2057 0.3099 0.2313 0.2784 0.2784 0.2847 0.2557 0.2557 0.2488 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1410.53956280 Ewald energy TEWEN = 354218.73684762 -Hartree energ DENC = -403982.44819340 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.45781796 PAW double counting = 60877.96999054 -59256.49898888 entropy T*S EENTRO = -0.00131386 eigenvalues EBANDS = -2735.12845787 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.42210179 eV energy without entropy = -411.42078793 energy(sigma->0) = -411.42166383 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 108) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16710 total energy-change (2. order) : 0.1846017E+00 (-0.1317918E-02) number of electron 674.0000008 magnetization -1.0056123 augmentation part 200.4246587 magnetization -0.0613955 DIPCOR: dipole corrections for dipol direction 3 min pos 284, dipolmoment 0.000000 0.000000 0.437139 electrons x Angstroem Tr[quadrupol] -14387.383603 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005590 eV added-field ion interaction 53.185419 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62330E+00 rms(broyden)= 0.62320E+00 rms(prec ) = 0.68939E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6985 5.3521 1.8733 1.8733 1.8547 1.1158 1.1158 1.3981 0.9308 0.9308 0.9032 0.9032 0.9800 0.9800 0.8359 0.6814 0.6814 0.6255 0.6255 0.0825 0.5018 0.5018 0.0330 0.4717 0.0457 0.1541 0.1541 0.3945 0.3945 0.3412 0.1714 0.1714 0.1912 0.1912 0.1753 0.1753 0.3104 0.3104 0.2696 0.2696 0.2851 0.2744 0.2488 0.2550 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1406.83212081 Ewald energy TEWEN = 354218.73684762 -Hartree energ DENC = -403992.09561593 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.36939630 PAW double counting = 60889.75517657 -59268.28439166 entropy T*S EENTRO = -0.00359779 eigenvalues EBANDS = -2721.49806931 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.23750007 eV energy without entropy = -411.23390228 energy(sigma->0) = -411.23630081 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 109) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12844 total energy-change (2. order) : 0.2318804E-02 (-0.1107101E-03) number of electron 674.0000008 magnetization -1.0291611 augmentation part 200.2776515 magnetization -0.5155763 DIPCOR: dipole corrections for dipol direction 3 min pos 284, dipolmoment 0.000000 0.000000 0.428263 electrons x Angstroem Tr[quadrupol] -14387.409328 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005366 eV added-field ion interaction 52.105474 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31341E+00 rms(broyden)= 0.31099E+00 rms(prec ) = 0.34809E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6959 5.3950 1.8806 1.8806 1.8250 1.2891 1.2891 0.9436 0.9436 1.3050 0.9817 0.9817 0.8743 0.8743 0.8009 0.7233 0.7233 0.0561 0.0561 0.6195 0.5117 0.5117 0.5369 0.5158 0.0518 0.1444 0.1444 0.3013 0.3013 0.3921 0.3568 0.3568 0.3470 0.1755 0.1755 0.1926 0.1926 0.1705 0.1830 0.2759 0.2759 0.2855 0.2717 0.2574 0.2494 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1405.75240108 Ewald energy TEWEN = 354218.73684762 -Hartree energ DENC = -403993.96926944 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.33663363 PAW double counting = 60891.10125964 -59269.63396819 entropy T*S EENTRO = -0.00562877 eigenvalues EBANDS = -2718.50409015 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.23518127 eV energy without entropy = -411.22955250 energy(sigma->0) = -411.23330501 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 110) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13038 total energy-change (2. order) :-0.4065440E-01 (-0.2291886E-03) number of electron 674.0000008 magnetization -0.7853272 augmentation part 200.2652392 magnetization -0.2947983 DIPCOR: dipole corrections for dipol direction 3 min pos 284, dipolmoment 0.000000 0.000000 0.429652 electrons x Angstroem Tr[quadrupol] -14387.393920 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005401 eV added-field ion interaction 52.274412 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29412E+00 rms(broyden)= 0.29392E+00 rms(prec ) = 0.32815E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6830 3.2763 2.5280 2.0281 2.0281 1.4375 1.4375 1.2794 0.5869 0.5869 0.9713 0.6929 0.6929 0.9075 0.6833 0.6833 0.7370 0.7370 0.4480 0.4480 0.5534 0.0259 0.0259 0.4298 0.0835 0.3936 0.3433 0.1926 0.1926 0.2705 0.2705 0.1684 0.1684 0.1859 0.2793 0.2793 0.2419 0.2419 0.2802 0.2457 0.2571 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1405.92130358 Ewald energy TEWEN = 354218.73684762 -Hartree energ DENC = -403993.82901155 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.31934434 PAW double counting = 60889.07424673 -59267.60703712 entropy T*S EENTRO = -0.00507317 eigenvalues EBANDS = -2718.83708942 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.27583567 eV energy without entropy = -411.27076250 energy(sigma->0) = -411.27414461 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 111) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14663 total energy-change (2. order) : 0.1356221E-01 (-0.4209028E-03) number of electron 674.0000008 magnetization -0.8758937 augmentation part 200.1842050 magnetization -0.6551855 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.418496 electrons x Angstroem Tr[quadrupol] -14386.802654 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005124 eV added-field ion interaction 34.684819 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20014E+00 rms(broyden)= 0.19894E+00 rms(prec ) = 0.21329E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6780 3.2954 2.5421 2.0874 2.0874 1.4633 1.4633 1.2181 0.5417 0.5417 0.7326 0.7326 0.9918 0.9003 0.6837 0.6837 0.7409 0.7409 0.4790 0.4790 0.5534 0.0327 0.0327 0.0658 0.4247 0.4151 0.2199 0.2199 0.3196 0.3196 0.3182 0.1658 0.1658 0.1657 0.1803 0.2751 0.2751 0.2401 0.2401 0.2327 0.2773 0.2515 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1388.33198778 Ewald energy TEWEN = 354218.73684762 -Hartree energ DENC = -404000.45717727 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.31636444 PAW double counting = 60892.07005408 -59270.59998483 entropy T*S EENTRO = -0.00089629 eigenvalues EBANDS = -2694.61010231 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.26227346 eV energy without entropy = -411.26137717 energy(sigma->0) = -411.26197470 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 112) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13040 total energy-change (2. order) :-0.1728704E-01 (-0.1820363E-03) number of electron 674.0000008 magnetization -0.8653488 augmentation part 200.1838762 magnetization -0.6342503 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.423026 electrons x Angstroem Tr[quadrupol] -14386.307512 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005235 eV added-field ion interaction 26.225146 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21094E+00 rms(broyden)= 0.21089E+00 rms(prec ) = 0.22402E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6767 3.5835 2.4210 2.0709 2.0709 1.3908 1.3908 1.2047 0.8957 0.8957 1.1123 0.4924 0.4924 0.8992 0.6768 0.6768 0.7418 0.7418 0.4665 0.4665 0.5560 0.0060 0.4357 0.0372 0.2797 0.2797 0.0965 0.0965 0.4152 0.3322 0.3039 0.3039 0.3086 0.3086 0.2632 0.2632 0.2075 0.2075 0.2473 0.2573 0.1671 0.1799 0.1775 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1379.87220281 Ewald energy TEWEN = 354218.73684762 -Hartree energ DENC = -403998.78820499 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.31086207 PAW double counting = 60889.48499332 -59268.01420430 entropy T*S EENTRO = 0.00096906 eigenvalues EBANDS = -2687.83365941 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.27956050 eV energy without entropy = -411.28052956 energy(sigma->0) = -411.27988352 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 113) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9580 total energy-change (2. order) :-0.5587354E-02 (-0.1205853E-04) number of electron 674.0000008 magnetization -0.9131185 augmentation part 200.1835497 magnetization -0.6884058 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.419788 electrons x Angstroem Tr[quadrupol] -14386.026773 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005155 eV added-field ion interaction 21.014468 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20998E+00 rms(broyden)= 0.20998E+00 rms(prec ) = 0.22257E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6917 3.7988 2.5529 1.9187 1.9187 1.5054 1.5054 1.2761 1.0959 1.0959 0.5644 0.5644 0.9463 0.8966 0.6922 0.6922 0.7286 0.7286 0.4927 0.4927 0.5761 0.0246 0.0246 0.4535 0.4535 0.0856 0.4140 0.1509 0.1509 0.2606 0.2606 0.3453 0.3453 0.1671 0.1801 0.2190 0.2190 0.3117 0.3117 0.2945 0.2945 0.2170 0.2664 0.2498 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.66160467 Ewald energy TEWEN = 354218.73684762 -Hartree energ DENC = -403998.79224671 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.30444867 PAW double counting = 60889.58535269 -59268.11443819 entropy T*S EENTRO = 0.00077760 eigenvalues EBANDS = -2682.61812752 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.28514786 eV energy without entropy = -411.28592546 energy(sigma->0) = -411.28540706 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 114) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12070 total energy-change (2. order) :-0.2523196E-02 (-0.8778471E-04) number of electron 674.0000008 magnetization -0.9521874 augmentation part 200.1842320 magnetization -0.7279274 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.415620 electrons x Angstroem Tr[quadrupol] -14385.944721 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005054 eV added-field ion interaction 18.325708 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22528E+00 rms(broyden)= 0.22528E+00 rms(prec ) = 0.23760E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7024 3.9063 2.2655 2.2655 2.0094 2.0094 1.2076 1.2076 1.2594 1.2594 0.5560 0.5560 0.9326 0.8911 0.7511 0.7511 0.6525 0.6525 0.4509 0.4509 0.5745 0.5162 0.5162 0.0003 0.0640 0.1231 0.1231 0.4187 0.4187 0.3040 0.3040 0.3621 0.1601 0.1687 0.1800 0.2147 0.2147 0.3257 0.2733 0.2733 0.2911 0.2911 0.2325 0.2523 0.2694 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.97294694 Ewald energy TEWEN = 354218.73684762 -Hartree energ DENC = -403999.11320050 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.29905136 PAW double counting = 60889.39918916 -59267.92773806 entropy T*S EENTRO = 0.00134181 eigenvalues EBANDS = -2679.60674271 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.28767105 eV energy without entropy = -411.28901287 energy(sigma->0) = -411.28811832 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 115) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12429 total energy-change (2. order) :-0.3212083E-02 (-0.1008997E-03) number of electron 674.0000008 magnetization -0.2452432 augmentation part 200.2568444 magnetization 0.2019065 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.416179 electrons x Angstroem Tr[quadrupol] -14385.864408 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005067 eV added-field ion interaction 17.108595 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29299E+00 rms(broyden)= 0.29237E+00 rms(prec ) = 0.32582E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6622 2.6276 2.6276 2.3693 1.2224 1.2224 1.2606 1.2606 1.1393 1.1393 0.9114 0.9114 0.6603 0.6603 0.6971 0.5834 0.5834 0.5551 0.5551 0.3729 0.3729 0.0126 0.0888 0.0888 0.4451 0.4049 0.3586 0.3586 0.2882 0.2882 0.1640 0.1640 0.1632 0.1857 0.1857 0.1919 0.2417 0.2544 0.2729 0.3058 0.2944 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.75582067 Ewald energy TEWEN = 354218.73684762 -Hartree energ DENC = -403998.35341704 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.30363166 PAW double counting = 60887.69001384 -59266.21816506 entropy T*S EENTRO = -0.00587897 eigenvalues EBANDS = -2679.15036917 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.29088313 eV energy without entropy = -411.28500417 energy(sigma->0) = -411.28892348 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 116) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17637 total energy-change (2. order) : 0.1900636E-01 (-0.5086712E-02) number of electron 674.0000008 magnetization -0.2751806 augmentation part 200.1570916 magnetization -0.2275743 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.357744 electrons x Angstroem Tr[quadrupol] -14386.459596 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003744 eV added-field ion interaction 14.706435 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14682E+00 rms(broyden)= 0.14556E+00 rms(prec ) = 0.15373E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6559 2.6279 2.6279 2.5587 1.2236 1.2236 1.2459 1.2459 1.1153 1.1153 0.9166 0.9166 0.7110 0.7110 0.6872 0.6490 0.6490 0.5386 0.5386 0.0325 0.0369 0.0369 0.4504 0.4504 0.3808 0.3808 0.1387 0.1387 0.3502 0.3502 0.1618 0.2228 0.2228 0.1879 0.1879 0.1904 0.3106 0.2928 0.2928 0.2475 0.2475 0.2770 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.35498325 Ewald energy TEWEN = 354218.73684762 -Hartree energ DENC = -404012.64019644 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.25466954 PAW double counting = 60907.47153695 -59285.98570247 entropy T*S EENTRO = -0.00252452 eigenvalues EBANDS = -2662.41212402 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.27187678 eV energy without entropy = -411.26935226 energy(sigma->0) = -411.27103527 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 117) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14785 total energy-change (2. order) :-0.1184884E-01 (-0.2341060E-03) number of electron 674.0000008 magnetization -0.2695539 augmentation part 200.1500108 magnetization -0.2255504 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.343299 electrons x Angstroem Tr[quadrupol] -14386.564497 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003448 eV added-field ion interaction 14.112589 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14458E+00 rms(broyden)= 0.14452E+00 rms(prec ) = 0.15060E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6877 3.2047 3.2047 2.0233 1.7625 1.7625 1.1810 1.1810 1.0810 1.0810 0.9423 0.9423 0.7235 0.7235 0.7704 0.7704 0.4426 0.4426 0.5936 0.4490 0.4490 0.0001 0.0905 0.0905 0.4523 0.4523 0.1250 0.1250 0.2526 0.2526 0.3344 0.3344 0.3311 0.1676 0.1967 0.1967 0.1904 0.2300 0.2300 0.2932 0.2666 0.2666 0.2758 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.76143327 Ewald energy TEWEN = 354218.73684762 -Hartree energ DENC = -404016.01326856 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.24799971 PAW double counting = 60907.54984228 -59286.06812000 entropy T*S EENTRO = -0.00253662 eigenvalues EBANDS = -2658.44655664 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.28372561 eV energy without entropy = -411.28118900 energy(sigma->0) = -411.28288007 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 118) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14063 total energy-change (2. order) : 0.1376477E-02 (-0.1492934E-03) number of electron 674.0000008 magnetization -0.2699498 augmentation part 200.1384158 magnetization -0.2326621 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.323708 electrons x Angstroem Tr[quadrupol] -14386.787947 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003066 eV added-field ion interaction 13.307253 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13784E+00 rms(broyden)= 0.13783E+00 rms(prec ) = 0.14240E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7138 3.6823 3.6823 1.9852 1.9852 1.7630 1.1838 1.1838 0.9764 0.9764 0.7314 0.7314 0.9020 0.9020 0.8803 0.8803 0.5180 0.5180 0.6012 0.6012 0.0025 0.4068 0.4068 0.0844 0.0844 0.0695 0.4302 0.4302 0.3260 0.3260 0.3352 0.3352 0.1561 0.1711 0.1977 0.1977 0.1900 0.3129 0.2303 0.2303 0.2620 0.2620 0.2824 0.2785 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.95647951 Ewald energy TEWEN = 354218.73684762 -Hartree energ DENC = -404022.21331987 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.24704893 PAW double counting = 60908.74038751 -59287.26503114 entropy T*S EENTRO = -0.00247652 eigenvalues EBANDS = -2651.43291848 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.28234914 eV energy without entropy = -411.27987261 energy(sigma->0) = -411.28152363 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 119) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12344 total energy-change (2. order) : 0.4114142E-02 (-0.5156202E-04) number of electron 674.0000008 magnetization -0.2594570 augmentation part 200.1317213 magnetization -0.2247596 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.310792 electrons x Angstroem Tr[quadrupol] -14386.945756 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002826 eV added-field ion interaction 12.776270 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13253E+00 rms(broyden)= 0.13253E+00 rms(prec ) = 0.13631E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7212 3.7932 3.7932 1.9708 1.9708 1.7826 1.3050 1.3050 0.9762 0.9762 0.8819 0.8819 0.6004 0.6004 0.7334 0.7334 0.9068 0.8862 0.6464 0.6464 0.0011 0.0603 0.0603 0.3819 0.3819 0.4398 0.4398 0.3589 0.3589 0.1096 0.3763 0.1979 0.1979 0.1615 0.1691 0.1901 0.3179 0.3179 0.2249 0.2333 0.2890 0.2692 0.2692 0.2769 0.2581 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.42573688 Ewald energy TEWEN = 354218.73684762 -Hartree energ DENC = -404026.26713431 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.24866384 PAW double counting = 60909.91149554 -59288.43980242 entropy T*S EENTRO = -0.00241129 eigenvalues EBANDS = -2646.84226417 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.27823499 eV energy without entropy = -411.27582371 energy(sigma->0) = -411.27743123 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 120) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10501 total energy-change (2. order) :-0.1444458E-03 (-0.1657461E-04) number of electron 674.0000008 magnetization -0.2717140 augmentation part 200.1280077 magnetization -0.2401693 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.302911 electrons x Angstroem Tr[quadrupol] -14387.023206 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002684 eV added-field ion interaction 12.452310 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12852E+00 rms(broyden)= 0.12852E+00 rms(prec ) = 0.13170E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6877 3.3323 1.9061 1.9061 1.8507 1.7106 1.7106 1.2611 0.7203 0.7203 0.9166 0.9166 0.8817 0.8817 0.8092 0.6513 0.6352 0.5644 0.5644 0.0044 0.0428 0.0428 0.4467 0.4467 0.2702 0.2702 0.4156 0.2785 0.2785 0.3427 0.3427 0.1746 0.1857 0.1857 0.2101 0.2999 0.2999 0.2442 0.2700 0.2557 0.2616 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.10191840 Ewald energy TEWEN = 354218.73684762 -Hartree energ DENC = -404028.43735300 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.24758246 PAW double counting = 60910.38484815 -59288.91710774 entropy T*S EENTRO = -0.00236212 eigenvalues EBANDS = -2644.34338653 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.27837944 eV energy without entropy = -411.27601732 energy(sigma->0) = -411.27759207 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 121) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13347 total energy-change (2. order) : 0.3578179E-01 (-0.1146951E-03) number of electron 674.0000008 magnetization -0.2791480 augmentation part 200.1243640 magnetization -0.2423098 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.296697 electrons x Angstroem Tr[quadrupol] -14387.181430 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002575 eV added-field ion interaction 12.196861 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13300E+00 rms(broyden)= 0.13300E+00 rms(prec ) = 0.13593E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6974 3.3222 1.9358 1.9358 1.8513 1.8513 1.8228 1.2541 0.9924 0.9924 0.8955 0.8955 0.7486 0.7486 0.7719 0.7719 0.5940 0.5940 0.6113 0.5120 0.5120 0.0032 0.0471 0.0471 0.4316 0.2892 0.2892 0.2302 0.2302 0.3558 0.3558 0.3103 0.3103 0.1744 0.1865 0.1865 0.2149 0.3015 0.2450 0.2450 0.2609 0.2658 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.84657827 Ewald energy TEWEN = 354218.73684762 -Hartree energ DENC = -404031.76402556 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.28318141 PAW double counting = 60912.21680038 -59290.75149236 entropy T*S EENTRO = -0.00233599 eigenvalues EBANDS = -2640.75878474 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.24259765 eV energy without entropy = -411.24026166 energy(sigma->0) = -411.24181899 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 122) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11403 total energy-change (2. order) :-0.7444602E-02 (-0.2967674E-04) number of electron 674.0000008 magnetization -0.2687658 augmentation part 200.1203795 magnetization -0.2365202 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.285675 electrons x Angstroem Tr[quadrupol] -14387.279106 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002388 eV added-field ion interaction 11.743765 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13152E+00 rms(broyden)= 0.13152E+00 rms(prec ) = 0.13386E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7164 3.2294 2.4675 2.4675 1.8276 1.5553 1.5553 1.3604 1.1861 1.1861 0.9365 0.9365 0.8922 0.8922 0.6828 0.6828 0.6718 0.6718 0.6114 0.5167 0.5167 0.0045 0.0484 0.0484 0.4332 0.2966 0.2966 0.2169 0.2169 0.3656 0.3571 0.3121 0.3121 0.1743 0.1977 0.1834 0.1846 0.3026 0.2801 0.2629 0.2446 0.2518 0.2518 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.39367001 Ewald energy TEWEN = 354218.73684762 -Hartree energ DENC = -404034.30477513 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.27198714 PAW double counting = 60913.41741863 -59291.95719926 entropy T*S EENTRO = -0.00228309 eigenvalues EBANDS = -2637.75634148 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.25004225 eV energy without entropy = -411.24775916 energy(sigma->0) = -411.24928122 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 123) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11648 total energy-change (2. order) :-0.7131791E-02 (-0.3574659E-04) number of electron 674.0000008 magnetization -0.2705786 augmentation part 200.1156422 magnetization -0.2444681 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.274020 electrons x Angstroem Tr[quadrupol] -14387.393099 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002197 eV added-field ion interaction 11.264622 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12522E+00 rms(broyden)= 0.12522E+00 rms(prec ) = 0.12707E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7359 3.1151 3.1151 2.1981 2.1981 1.7604 1.4018 1.4018 1.2781 1.1229 1.1229 1.0841 0.8886 0.8886 0.6903 0.6903 0.6349 0.6349 0.6271 0.5992 0.5992 0.0059 0.0466 0.0466 0.4322 0.3968 0.3968 0.2148 0.2148 0.2967 0.2967 0.1729 0.1776 0.1898 0.1898 0.3184 0.3184 0.3242 0.2219 0.3037 0.2499 0.2499 0.2674 0.2625 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.91471759 Ewald energy TEWEN = 354218.73684762 -Hartree energ DENC = -404037.33402401 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.26233706 PAW double counting = 60914.67387231 -59293.21708302 entropy T*S EENTRO = -0.00217054 eigenvalues EBANDS = -2634.24230436 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.25717404 eV energy without entropy = -411.25500351 energy(sigma->0) = -411.25645053 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 124) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10413 total energy-change (2. order) :-0.1136811E-01 (-0.1629245E-04) number of electron 674.0000008 magnetization -0.2661109 augmentation part 200.1133817 magnetization -0.2426619 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.267111 electrons x Angstroem Tr[quadrupol] -14387.435315 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002087 eV added-field ion interaction 10.980594 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12067E+00 rms(broyden)= 0.12067E+00 rms(prec ) = 0.12219E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7515 3.7618 3.2866 2.2326 2.2326 1.7543 1.4508 1.4508 1.3506 1.1109 1.1109 1.0417 0.9049 0.9049 0.6758 0.6758 0.6484 0.6484 0.5922 0.5922 0.5975 0.0021 0.0507 0.0507 0.4394 0.4394 0.3028 0.3028 0.4053 0.2309 0.2309 0.3715 0.3320 0.3218 0.3218 0.1865 0.1865 0.1725 0.1958 0.1793 0.2874 0.2495 0.2553 0.2634 0.2634 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.63079947 Ewald energy TEWEN = 354218.73684762 -Hartree energ DENC = -404038.69399510 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.24948643 PAW double counting = 60915.19769836 -59293.74108617 entropy T*S EENTRO = -0.00215576 eigenvalues EBANDS = -2632.59677031 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.26854215 eV energy without entropy = -411.26638639 energy(sigma->0) = -411.26782357 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 125) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10561 total energy-change (2. order) :-0.1234519E-01 (-0.2666926E-04) number of electron 674.0000008 magnetization -0.2257798 augmentation part 200.1108318 magnetization -0.2012066 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.262895 electrons x Angstroem Tr[quadrupol] -14387.458099 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002022 eV added-field ion interaction 10.807311 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11098E+00 rms(broyden)= 0.11098E+00 rms(prec ) = 0.11234E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7706 4.2773 3.3140 2.4050 2.4050 1.3904 1.3904 1.2527 1.2527 1.0516 1.0516 0.8719 0.8213 0.8213 0.5628 0.5628 0.6317 0.6317 0.5724 0.0066 0.0556 0.0556 0.4758 0.3553 0.3553 0.2524 0.2524 0.3937 0.3469 0.3469 0.1885 0.1885 0.1736 0.1805 0.3022 0.3096 0.2765 0.2765 0.2476 0.2560 0.2613 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.45758110 Ewald energy TEWEN = 354218.73684762 -Hartree energ DENC = -404039.75401117 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.23745911 PAW double counting = 60915.32214143 -59293.86284586 entropy T*S EENTRO = -0.00210104 eigenvalues EBANDS = -2631.36659186 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.28088734 eV energy without entropy = -411.27878630 energy(sigma->0) = -411.28018700 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 126) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14624 total energy-change (2. order) :-0.3199553E-01 (-0.2022384E-03) number of electron 674.0000008 magnetization -0.2205877 augmentation part 200.1027324 magnetization -0.2059737 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.241701 electrons x Angstroem Tr[quadrupol] -14387.543826 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001709 eV added-field ion interaction 8.493731 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87175E-01 rms(broyden)= 0.87169E-01 rms(prec ) = 0.87921E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7752 4.2771 3.5832 2.4317 2.4317 1.3999 1.3999 1.2825 1.2825 1.0664 1.0664 0.8880 0.8136 0.8136 0.5603 0.5603 0.6859 0.6859 0.5717 0.4896 0.0049 0.0498 0.0498 0.3537 0.3537 0.2819 0.2819 0.4156 0.3932 0.3491 0.3491 0.1727 0.1807 0.1807 0.1834 0.2991 0.2787 0.2787 0.2748 0.2464 0.2562 0.2604 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.14431450 Ewald energy TEWEN = 354218.73684762 -Hartree energ DENC = -404044.84951892 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.20418278 PAW double counting = 60917.39062038 -59295.93246664 entropy T*S EENTRO = -0.00189258 eigenvalues EBANDS = -2623.95560333 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.31288287 eV energy without entropy = -411.31099030 energy(sigma->0) = -411.31225202 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 127) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11480 total energy-change (2. order) :-0.1249393E-01 (-0.3756710E-04) number of electron 674.0000008 magnetization -0.2149029 augmentation part 200.1041333 magnetization -0.1976067 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.246315 electrons x Angstroem Tr[quadrupol] -14387.418697 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001775 eV added-field ion interaction 7.920981 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77315E-01 rms(broyden)= 0.77314E-01 rms(prec ) = 0.78202E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7847 4.1893 3.9761 2.4103 2.4103 1.4465 1.4465 1.3045 1.3045 1.0864 1.0864 1.0409 0.8293 0.8293 0.5611 0.5611 0.7701 0.7701 0.0047 0.5462 0.5462 0.0442 0.0512 0.3748 0.3748 0.4523 0.2862 0.2862 0.3935 0.3691 0.3509 0.1706 0.1773 0.1773 0.1889 0.2393 0.2393 0.3014 0.2838 0.2838 0.2772 0.2568 0.2587 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.57149888 Ewald energy TEWEN = 354218.73684762 -Hartree energ DENC = -404043.15102579 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.19037793 PAW double counting = 60917.34453112 -59295.87912010 entropy T*S EENTRO = -0.00191250 eigenvalues EBANDS = -2625.08720728 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.32537681 eV energy without entropy = -411.32346431 energy(sigma->0) = -411.32473931 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 128) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13034 total energy-change (2. order) :-0.1972087E-01 (-0.1095453E-03) number of electron 674.0000008 magnetization -0.1786151 augmentation part 200.1002179 magnetization -0.1569044 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.236452 electrons x Angstroem Tr[quadrupol] -14387.946516 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001636 eV added-field ion interaction 17.480637 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57642E-01 rms(broyden)= 0.57639E-01 rms(prec ) = 0.58270E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8038 5.0472 3.8406 2.4906 2.4906 1.4449 1.4449 1.4616 1.1382 1.1382 1.2084 1.2084 0.8390 0.8390 0.5693 0.5693 0.7262 0.7262 0.6317 0.5611 0.0061 0.0530 0.0530 0.4836 0.4025 0.4025 0.2398 0.2398 0.4202 0.3947 0.3521 0.1661 0.1782 0.1782 0.2027 0.2027 0.2403 0.3083 0.2999 0.2872 0.2872 0.2761 0.2564 0.2598 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.13129425 Ewald energy TEWEN = 354218.73684762 -Hartree energ DENC = -404044.60205360 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.16950632 PAW double counting = 60918.62704378 -59297.15576084 entropy T*S EENTRO = -0.00184345 eigenvalues EBANDS = -2633.20076508 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.34509768 eV energy without entropy = -411.34325423 energy(sigma->0) = -411.34448320 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 129) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11809 total energy-change (2. order) :-0.1255579E-01 (-0.5662165E-04) number of electron 674.0000008 magnetization -0.1009088 augmentation part 200.0994128 magnetization -0.0813791 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 0.233914 electrons x Angstroem Tr[quadrupol] -14388.159777 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001601 eV added-field ion interaction 22.178415 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44249E-01 rms(broyden)= 0.44246E-01 rms(prec ) = 0.44912E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8346 5.8425 3.8632 2.5076 2.5076 1.8904 1.4487 1.4487 1.4393 1.4393 1.0073 1.0073 0.8836 0.8453 0.8453 0.7314 0.7314 0.5592 0.5592 0.5516 0.5516 0.0038 0.0550 0.0550 0.4064 0.4064 0.4613 0.3902 0.2406 0.2406 0.3634 0.1667 0.1770 0.1770 0.1904 0.2113 0.3017 0.3017 0.3008 0.2886 0.2886 0.2762 0.2493 0.2493 0.2597 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.82910664 Ewald energy TEWEN = 354218.73684762 -Hartree energ DENC = -404044.48584831 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.15699143 PAW double counting = 60918.66662409 -59297.18902176 entropy T*S EENTRO = -0.00183275 eigenvalues EBANDS = -2638.02115374 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.35765347 eV energy without entropy = -411.35582072 energy(sigma->0) = -411.35704255 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 130) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12672 total energy-change (2. order) :-0.1265802E-01 (-0.5922447E-04) number of electron 674.0000008 magnetization -0.0087853 augmentation part 200.0982731 magnetization -0.0041021 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.238196 electrons x Angstroem Tr[quadrupol] -14387.695958 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001660 eV added-field ion interaction 13.345422 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34700E-01 rms(broyden)= 0.34696E-01 rms(prec ) = 0.37271E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8037 4.9283 2.8332 2.8332 1.9522 1.8186 1.5712 1.4809 1.4809 1.1712 1.1712 0.8118 0.8118 0.6632 0.6632 0.4966 0.4966 0.6017 0.6017 0.5425 0.5425 0.0041 0.0476 0.0476 0.4452 0.3617 0.3495 0.3495 0.1736 0.1736 0.1687 0.2031 0.1935 0.3160 0.2405 0.2405 0.2879 0.2879 0.2671 0.2671 0.2510 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.99605502 Ewald energy TEWEN = 354218.73684762 -Hartree energ DENC = -404045.10671040 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.14465268 PAW double counting = 60919.77567271 -59298.29530896 entropy T*S EENTRO = -0.00178000 eigenvalues EBANDS = -2628.57037348 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.37031149 eV energy without entropy = -411.36853149 energy(sigma->0) = -411.36971815 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 131) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13210 total energy-change (2. order) :-0.1532844E-01 (-0.9793751E-04) number of electron 674.0000008 magnetization 0.0008130 augmentation part 200.0952226 magnetization -0.0103104 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.233756 electrons x Angstroem Tr[quadrupol] -14387.499291 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001599 eV added-field ion interaction 8.911967 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21908E-01 rms(broyden)= 0.21897E-01 rms(prec ) = 0.25051E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8068 5.0120 3.4057 2.5318 1.9768 1.9768 1.5413 1.5413 1.4222 1.1925 1.1925 0.7965 0.7965 0.6264 0.6264 0.6013 0.6013 0.5904 0.5904 0.5376 0.5376 0.0036 0.0484 0.0484 0.4391 0.3481 0.3481 0.3658 0.1742 0.1742 0.1692 0.1954 0.1954 0.3269 0.3133 0.2577 0.2577 0.2351 0.2567 0.2509 0.2865 0.2865 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.56266053 Ewald energy TEWEN = 354218.73684762 -Hartree energ DENC = -404046.73889762 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.13377903 PAW double counting = 60919.76664519 -59298.28382968 entropy T*S EENTRO = -0.00176246 eigenvalues EBANDS = -2622.51171585 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.38563992 eV energy without entropy = -411.38387746 energy(sigma->0) = -411.38505244 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 132) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10051 total energy-change (2. order) :-0.3868337E-02 (-0.1350970E-04) number of electron 674.0000008 magnetization 0.0251742 augmentation part 200.0981123 magnetization 0.0127313 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.238868 electrons x Angstroem Tr[quadrupol] -14387.282002 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001669 eV added-field ion interaction 6.968800 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20546E-01 rms(broyden)= 0.20544E-01 rms(prec ) = 0.22754E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8285 5.3347 4.2505 2.1942 1.9336 1.9336 1.6300 1.6300 1.3348 1.2159 1.2159 0.7179 0.7179 0.8082 0.8082 0.7964 0.7964 0.4825 0.4825 0.5166 0.5166 0.5125 0.0038 0.0470 0.0470 0.4381 0.3770 0.3770 0.1677 0.1745 0.1745 0.1895 0.2188 0.2188 0.3191 0.3191 0.2767 0.2767 0.2414 0.2517 0.2918 0.2757 0.2806 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.61942312 Ewald energy TEWEN = 354218.73684762 -Hartree energ DENC = -404044.57185242 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.13019614 PAW double counting = 60918.98108936 -59297.49942915 entropy T*S EENTRO = -0.00180725 eigenvalues EBANDS = -2622.73460900 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.38950826 eV energy without entropy = -411.38770101 energy(sigma->0) = -411.38890584 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 133) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12065 total energy-change (2. order) :-0.6229895E-02 (-0.4170981E-04) number of electron 674.0000008 magnetization 0.0514190 augmentation part 200.1025515 magnetization 0.0369970 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.249906 electrons x Angstroem Tr[quadrupol] -14387.505356 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001827 eV added-field ion interaction 15.492743 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21518E-01 rms(broyden)= 0.21515E-01 rms(prec ) = 0.23426E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8429 5.5707 4.4962 2.0409 1.9675 1.9675 1.7565 1.7565 1.3119 1.3119 0.9737 0.9737 1.0218 0.7495 0.7495 0.8269 0.5147 0.5147 0.6544 0.6544 0.0035 0.5059 0.5059 0.4810 0.0485 0.0485 0.4286 0.3733 0.3430 0.2936 0.2936 0.1696 0.1747 0.1758 0.1895 0.2160 0.2160 0.2474 0.3112 0.2811 0.2811 0.2723 0.2907 0.2828 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.14320883 Ewald energy TEWEN = 354218.73684762 -Hartree energ DENC = -404040.69558819 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.12474488 PAW double counting = 60917.61589863 -59296.13397885 entropy T*S EENTRO = -0.00191967 eigenvalues EBANDS = -2635.13558472 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.39573816 eV energy without entropy = -411.39381849 energy(sigma->0) = -411.39509827 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 134) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11188 total energy-change (2. order) :-0.5361472E-02 (-0.2824391E-04) number of electron 674.0000008 magnetization 0.0652334 augmentation part 200.1058271 magnetization 0.0442184 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.259111 electrons x Angstroem Tr[quadrupol] -14387.536286 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001964 eV added-field ion interaction 19.155770 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24689E-01 rms(broyden)= 0.24687E-01 rms(prec ) = 0.27222E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8472 5.7325 4.2633 2.1150 2.1150 1.9161 1.9161 1.8238 1.3170 1.3170 1.1629 1.1629 0.9313 0.6884 0.6884 0.7882 0.5580 0.5580 0.6716 0.6716 0.5431 0.5431 0.0033 0.0498 0.0498 0.5167 0.4379 0.3661 0.3661 0.2998 0.2998 0.1707 0.1720 0.1818 0.1893 0.2145 0.2145 0.3340 0.2445 0.2610 0.2866 0.2866 0.2938 0.2743 0.2824 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.80609791 Ewald energy TEWEN = 354218.73684762 -Hartree energ DENC = -404037.82581156 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.12071039 PAW double counting = 60916.92804864 -59295.44745368 entropy T*S EENTRO = -0.00201391 eigenvalues EBANDS = -2641.66815837 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.40109963 eV energy without entropy = -411.39908572 energy(sigma->0) = -411.40042833 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 135) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9311 total energy-change (2. order) :-0.3226326E-02 (-0.1106658E-04) number of electron 674.0000008 magnetization 0.0766526 augmentation part 200.1064058 magnetization 0.0557373 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.262775 electrons x Angstroem Tr[quadrupol] -14387.518981 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002020 eV added-field ion interaction 20.210661 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23865E-01 rms(broyden)= 0.23864E-01 rms(prec ) = 0.26397E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8540 4.3298 4.7740 2.3264 2.3264 1.4748 1.4748 1.6531 1.6006 1.6006 1.0494 1.0494 0.7892 0.7892 0.7558 0.7180 0.7180 0.5110 0.5110 0.0129 0.0290 0.0557 0.4809 0.4557 0.4557 0.3500 0.3500 0.3673 0.3352 0.1713 0.1713 0.1859 0.1923 0.2216 0.2216 0.2426 0.3039 0.2710 0.2710 0.2878 0.2739 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.86093365 Ewald energy TEWEN = 354218.73684762 -Hartree energ DENC = -404036.66224077 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.11762776 PAW double counting = 60916.34354026 -59294.86274470 entropy T*S EENTRO = -0.00206885 eigenvalues EBANDS = -2643.88685424 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.40432596 eV energy without entropy = -411.40225711 energy(sigma->0) = -411.40363634 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 136) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11922 total energy-change (2. order) :-0.3472840E-03 (-0.6154518E-04) number of electron 674.0000008 magnetization 0.0636707 augmentation part 200.1028197 magnetization 0.0462886 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.258593 electrons x Angstroem Tr[quadrupol] -14387.402849 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001956 eV added-field ion interaction 17.574362 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19573E-01 rms(broyden)= 0.19570E-01 rms(prec ) = 0.21405E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8616 5.4136 4.1193 2.2364 2.2364 1.8748 1.8748 1.4718 1.4718 1.4761 1.0558 1.0558 0.7679 0.7679 0.5737 0.5737 0.8070 0.7200 0.7200 0.0136 0.0266 0.0564 0.4725 0.4725 0.4779 0.4438 0.1696 0.1696 0.3602 0.3271 0.3271 0.3418 0.1852 0.1916 0.2284 0.2284 0.2212 0.2654 0.2654 0.3008 0.2877 0.2751 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.22469825 Ewald energy TEWEN = 354218.73684762 -Hartree energ DENC = -404037.47518968 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.11479161 PAW double counting = 60916.65580149 -59295.17418597 entropy T*S EENTRO = -0.00205458 eigenvalues EBANDS = -2640.43601531 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.40467324 eV energy without entropy = -411.40261865 energy(sigma->0) = -411.40398838 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 137) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7735 total energy-change (2. order) :-0.1303418E-02 (-0.4318987E-05) number of electron 674.0000008 magnetization 0.0594492 augmentation part 200.1018654 magnetization 0.0458037 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.257090 electrons x Angstroem Tr[quadrupol] -14387.389976 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001934 eV added-field ion interaction 16.705145 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18892E-01 rms(broyden)= 0.18892E-01 rms(prec ) = 0.20548E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8784 5.6909 4.5494 2.3260 2.3260 1.9530 1.9530 1.4512 1.4512 1.4722 1.0923 1.0923 0.8945 0.6534 0.6534 0.7156 0.7156 0.6884 0.5921 0.5496 0.5496 0.0136 0.0267 0.0559 0.4688 0.4338 0.3999 0.1680 0.1709 0.1802 0.1914 0.3403 0.3403 0.3358 0.3358 0.2276 0.2276 0.2957 0.2650 0.2650 0.2854 0.2748 0.2224 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.35550371 Ewald energy TEWEN = 354218.73684762 -Hartree energ DENC = -404037.88050593 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.11193394 PAW double counting = 60916.61279517 -59295.12963844 entropy T*S EENTRO = -0.00201848 eigenvalues EBANDS = -2639.16152757 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.40597666 eV energy without entropy = -411.40395818 energy(sigma->0) = -411.40530383 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 138) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7781 total energy-change (2. order) :-0.1811187E-02 (-0.4254419E-05) number of electron 674.0000008 magnetization 0.0619503 augmentation part 200.1018975 magnetization 0.0515316 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.259544 electrons x Angstroem Tr[quadrupol] -14387.425948 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001971 eV added-field ion interaction 17.639014 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19660E-01 rms(broyden)= 0.19660E-01 rms(prec ) = 0.21391E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8887 5.5398 5.0770 2.2313 2.2313 2.2384 1.4570 1.4570 1.6784 1.6784 1.1343 1.0878 1.0878 0.7770 0.7770 0.8207 0.6044 0.6044 0.6743 0.6743 0.0139 0.0256 0.0560 0.4693 0.4693 0.4517 0.4517 0.3645 0.3546 0.3277 0.3277 0.1681 0.1707 0.1802 0.1916 0.2275 0.2275 0.2239 0.2638 0.2638 0.3032 0.2959 0.2829 0.2735 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.28933606 Ewald energy TEWEN = 354218.73684762 -Hartree energ DENC = -404037.51883227 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.10880751 PAW double counting = 60916.14950205 -59294.66491973 entropy T*S EENTRO = -0.00203456 eigenvalues EBANDS = -2640.45712784 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.40778785 eV energy without entropy = -411.40575329 energy(sigma->0) = -411.40710966 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 139) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7074 total energy-change (2. order) :-0.5988894E-03 (-0.2272971E-05) number of electron 674.0000008 magnetization 0.0535131 augmentation part 200.1012205 magnetization 0.0441397 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.259942 electrons x Angstroem Tr[quadrupol] -14387.549768 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001977 eV added-field ion interaction 19.992764 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19692E-01 rms(broyden)= 0.19692E-01 rms(prec ) = 0.21394E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8957 5.3484 5.3484 2.3988 2.3988 2.1670 1.6968 1.6968 1.4826 1.4826 1.3787 1.0865 1.0865 0.7877 0.7877 0.8410 0.6148 0.6148 0.7141 0.7141 0.0147 0.0250 0.0568 0.4952 0.4532 0.4532 0.4716 0.3895 0.3468 0.3468 0.3307 0.3307 0.1680 0.1708 0.1791 0.1907 0.2282 0.2282 0.2226 0.2633 0.2633 0.2972 0.2880 0.2774 0.2734 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.64308006 Ewald energy TEWEN = 354218.73684762 -Hartree energ DENC = -404037.59639732 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.10665482 PAW double counting = 60916.18318683 -59294.69833941 entropy T*S EENTRO = -0.00201896 eigenvalues EBANDS = -2642.73203369 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.40838673 eV energy without entropy = -411.40636777 energy(sigma->0) = -411.40771375 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 140) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6674 total energy-change (2. order) :-0.3178340E-03 (-0.1236287E-05) number of electron 674.0000008 magnetization 0.0554900 augmentation part 200.1007207 magnetization 0.0477701 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.259294 electrons x Angstroem Tr[quadrupol] -14387.635564 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001967 eV added-field ion interaction 21.490168 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18972E-01 rms(broyden)= 0.18972E-01 rms(prec ) = 0.20590E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8202 5.4831 3.9612 2.1387 1.9822 1.6148 1.6148 1.4898 1.4898 0.9970 0.9970 0.8616 0.8616 0.5940 0.5940 0.6604 0.6604 0.0003 0.5602 0.5602 0.0448 0.4491 0.4491 0.1051 0.4129 0.1660 0.1736 0.1840 0.1880 0.3720 0.3489 0.3347 0.3347 0.2163 0.2375 0.2971 0.2925 0.2925 0.2589 0.2589 0.2702 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.14049315 Ewald energy TEWEN = 354218.73684762 -Hartree energ DENC = -404037.65223097 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.10519458 PAW double counting = 60916.33045626 -59294.84559285 entropy T*S EENTRO = -0.00200543 eigenvalues EBANDS = -2644.17250024 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.40870457 eV energy without entropy = -411.40669913 energy(sigma->0) = -411.40803609 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 141) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7826 total energy-change (2. order) : 0.5101790E-03 (-0.7079003E-05) number of electron 674.0000008 magnetization 0.0442399 augmentation part 200.1003028 magnetization 0.0380566 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 0.259270 electrons x Angstroem Tr[quadrupol] -14387.710261 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001967 eV added-field ion interaction 23.035355 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20698E-01 rms(broyden)= 0.20697E-01 rms(prec ) = 0.22109E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8364 5.5410 4.4858 2.2190 2.0216 1.6429 1.6429 1.4770 1.4770 1.1647 1.0143 1.0143 0.5993 0.5993 0.8137 0.7218 0.0008 0.6450 0.5966 0.0443 0.5380 0.1034 0.4489 0.4489 0.4207 0.4207 0.1656 0.1736 0.1835 0.1880 0.2123 0.3598 0.3427 0.3427 0.2397 0.3185 0.2984 0.2911 0.2911 0.2581 0.2581 0.2670 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1376.68568111 Ewald energy TEWEN = 354218.73684762 -Hartree energ DENC = -404037.54064602 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.10318518 PAW double counting = 60916.73589519 -59295.24978717 entropy T*S EENTRO = -0.00199103 eigenvalues EBANDS = -2645.82801259 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.40819439 eV energy without entropy = -411.40620336 energy(sigma->0) = -411.40753071 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 142) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7046 total energy-change (2. order) :-0.1956697E-03 (-0.1734929E-05) number of electron 674.0000008 magnetization 0.0397401 augmentation part 200.1002695 magnetization 0.0354837 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 0.259053 electrons x Angstroem Tr[quadrupol] -14387.705688 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001963 eV added-field ion interaction 23.016053 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20278E-01 rms(broyden)= 0.20278E-01 rms(prec ) = 0.21543E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8683 6.1063 4.9670 2.5527 2.0379 1.6418 1.6418 1.4546 1.4546 1.3881 1.0509 1.0509 0.6011 0.6011 0.8080 0.7584 0.0008 0.6240 0.6240 0.0448 0.5454 0.4867 0.4867 0.4333 0.4333 0.1180 0.3720 0.3720 0.1656 0.1728 0.1828 0.1866 0.2122 0.3399 0.3399 0.3229 0.2391 0.2977 0.2899 0.2831 0.2572 0.2572 0.2654 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1376.66638218 Ewald energy TEWEN = 354218.73684762 -Hartree energ DENC = -404037.23599622 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.10185203 PAW double counting = 60916.93425970 -59295.44776828 entropy T*S EENTRO = -0.00199952 eigenvalues EBANDS = -2646.11260088 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.40839006 eV energy without entropy = -411.40639054 energy(sigma->0) = -411.40772355 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 143) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6163 total energy-change (2. order) :-0.3863469E-03 (-0.6641356E-06) number of electron 674.0000008 magnetization 0.0380269 augmentation part 200.1005933 magnetization 0.0351224 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.259687 electrons x Angstroem Tr[quadrupol] -14387.656263 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001973 eV added-field ion interaction 22.297554 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20654E-01 rms(broyden)= 0.20654E-01 rms(prec ) = 0.21873E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8844 6.6609 5.0542 2.8501 2.0412 1.6221 1.6221 1.4603 1.4603 1.4587 1.0253 1.0253 0.5969 0.5969 0.8242 0.8242 0.0006 0.6846 0.6846 0.0443 0.5353 0.5353 0.5394 0.1181 0.4391 0.4391 0.4004 0.1656 0.1728 0.1844 0.1813 0.2110 0.3653 0.3465 0.3255 0.3255 0.3284 0.3013 0.2943 0.2440 0.2443 0.2699 0.2658 0.2586 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.94787353 Ewald energy TEWEN = 354218.73684762 -Hartree energ DENC = -404036.80904402 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.10099883 PAW double counting = 60916.96839334 -59295.48188836 entropy T*S EENTRO = -0.00199849 eigenvalues EBANDS = -2645.82059218 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.40877641 eV energy without entropy = -411.40677792 energy(sigma->0) = -411.40811024 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 144) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4717 total energy-change (2. order) :-0.2324478E-03 (-0.2908639E-06) number of electron 674.0000008 magnetization 0.0383731 augmentation part 200.1006575 magnetization 0.0359539 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.259945 electrons x Angstroem Tr[quadrupol] -14387.653895 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001977 eV added-field ion interaction 22.319783 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20784E-01 rms(broyden)= 0.20784E-01 rms(prec ) = 0.22004E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8972 7.2294 5.0931 2.8718 2.0444 1.6349 1.6349 1.5437 1.4369 1.4369 1.1117 1.0176 1.0176 0.5970 0.5970 0.8133 0.7221 0.6757 0.0004 0.0448 0.5755 0.5103 0.5103 0.5240 0.1178 0.4374 0.4374 0.3811 0.3811 0.1657 0.1723 0.1845 0.1792 0.2194 0.2194 0.3397 0.3286 0.3286 0.3139 0.2961 0.2913 0.2541 0.2607 0.2607 0.2665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.97009879 Ewald energy TEWEN = 354218.73684762 -Hartree energ DENC = -404036.68196680 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.10065377 PAW double counting = 60916.99460661 -59295.50819979 entropy T*S EENTRO = -0.00200614 eigenvalues EBANDS = -2645.96967622 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.40900885 eV energy without entropy = -411.40700271 energy(sigma->0) = -411.40834014 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 145) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4152 total energy-change (2. order) :-0.1703214E-03 (-0.1736531E-06) number of electron 674.0000008 magnetization 0.0413698 augmentation part 200.1007120 magnetization 0.0390569 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.260218 electrons x Angstroem Tr[quadrupol] -14387.652530 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001981 eV added-field ion interaction 22.343206 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20925E-01 rms(broyden)= 0.20925E-01 rms(prec ) = 0.22163E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8477 7.5060 2.4468 2.4468 2.0429 1.7711 1.4770 1.2506 1.2506 1.1366 1.1366 0.9777 0.8697 0.7545 0.6866 0.6866 0.0063 0.6366 0.5616 0.0515 0.4619 0.4419 0.3775 0.3775 0.3373 0.3373 0.1702 0.1702 0.1971 0.1843 0.1837 0.2485 0.2485 0.2645 0.2645 0.2842 0.2966 0.3559 0.3456 0.3287 0.3357 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.99351767 Ewald energy TEWEN = 354218.73684762 -Hartree energ DENC = -404036.60319887 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.10052405 PAW double counting = 60916.97476631 -59295.48840345 entropy T*S EENTRO = -0.00200376 eigenvalues EBANDS = -2646.07186207 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.40917918 eV energy without entropy = -411.40717542 energy(sigma->0) = -411.40851126 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 146) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5143 total energy-change (2. order) :-0.1623035E-03 (-0.3498863E-06) number of electron 674.0000008 magnetization 0.0420713 augmentation part 200.1009034 magnetization 0.0396233 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.260945 electrons x Angstroem Tr[quadrupol] -14387.647813 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001992 eV added-field ion interaction 22.405575 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21326E-01 rms(broyden)= 0.21326E-01 rms(prec ) = 0.22604E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8629 7.8523 2.5305 2.5305 2.2494 1.8224 1.5037 1.3049 1.3049 1.1806 1.0538 1.0538 0.7967 0.7967 0.7376 0.7376 0.0033 0.6512 0.0511 0.5617 0.5129 0.4681 0.3393 0.3393 0.4141 0.4141 0.1687 0.1687 0.1799 0.1856 0.1931 0.2209 0.3566 0.3566 0.2554 0.2665 0.2665 0.3275 0.3275 0.3114 0.2975 0.2864 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1376.05587554 Ewald energy TEWEN = 354218.73684762 -Hartree energ DENC = -404036.44705249 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.10049064 PAW double counting = 60916.90239615 -59295.41618313 entropy T*S EENTRO = -0.00200967 eigenvalues EBANDS = -2646.29033945 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.40934148 eV energy without entropy = -411.40733181 energy(sigma->0) = -411.40867159 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 147) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3539 total energy-change (2. order) :-0.3281515E-04 (-0.9076355E-07) number of electron 674.0000008 magnetization 0.0430764 augmentation part 200.1009728 magnetization 0.0405886 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.261166 electrons x Angstroem Tr[quadrupol] -14387.646141 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001995 eV added-field ion interaction 22.424576 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21450E-01 rms(broyden)= 0.21450E-01 rms(prec ) = 0.22743E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8740 8.1252 2.5639 2.5639 2.5525 1.8536 1.4919 1.3667 1.3667 1.1803 1.0092 1.0092 0.8809 0.8359 0.7710 0.7710 0.0058 0.6666 0.0510 0.5456 0.5456 0.4613 0.4613 0.4075 0.4075 0.3382 0.3382 0.1690 0.1690 0.1784 0.1858 0.1919 0.2213 0.3564 0.3564 0.2453 0.3298 0.3190 0.3123 0.2650 0.2650 0.2868 0.2868 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1376.07487297 Ewald energy TEWEN = 354218.73684762 -Hartree energ DENC = -404036.38501684 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.10049495 PAW double counting = 60916.88872518 -59295.40252271 entropy T*S EENTRO = -0.00201063 eigenvalues EBANDS = -2646.37139815 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.40937429 eV energy without entropy = -411.40736366 energy(sigma->0) = -411.40870408 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 148) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3571 total energy-change (2. order) :-0.2388289E-04 (-0.7608447E-07) number of electron 674.0000008 magnetization 0.0438374 augmentation part 200.1010378 magnetization 0.0412444 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.261337 electrons x Angstroem Tr[quadrupol] -14387.645028 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001998 eV added-field ion interaction 22.439252 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21586E-01 rms(broyden)= 0.21586E-01 rms(prec ) = 0.22886E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8826 8.1530 2.8102 2.4541 2.4541 1.8938 1.6444 1.6444 1.4203 1.1705 1.0476 1.0476 0.9854 0.7931 0.7931 0.7938 0.0076 0.6659 0.0509 0.5418 0.5418 0.5239 0.3522 0.3522 0.4755 0.4121 0.4121 0.1695 0.1721 0.1759 0.1871 0.1871 0.2187 0.3979 0.2496 0.2661 0.2661 0.2855 0.2895 0.3126 0.3126 0.3442 0.3442 0.3340 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1376.08954658 Ewald energy TEWEN = 354218.73684762 -Hartree energ DENC = -404036.33132840 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.10052208 PAW double counting = 60916.88489963 -59295.39874948 entropy T*S EENTRO = -0.00201210 eigenvalues EBANDS = -2646.43975743 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.40939818 eV energy without entropy = -411.40738607 energy(sigma->0) = -411.40872748 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 149) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3195 total energy-change (2. order) :-0.4919682E-05 (-0.4656877E-07) number of electron 674.0000008 magnetization 0.0438374 augmentation part 200.1010378 magnetization 0.0412444 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.261446 electrons x Angstroem Tr[quadrupol] -14387.644229 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002000 eV added-field ion interaction 22.448658 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1376.09895076 Ewald energy TEWEN = 354218.73684762 -Hartree energ DENC = -404036.29616874 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.10056218 PAW double counting = 60916.87328709 -59295.38714353 entropy T*S EENTRO = -0.00201335 eigenvalues EBANDS = -2646.48435844 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 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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) -37.83295 E6 (eV) : -20.0151 E8 (eV) : -17.8178 % E8 : 47.10 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65229 1353.65229 1353.65229 Ewald 389916.01436388913.68447************ -496.60259 -131.90808 121.07664 Hartree400051.18351399291.61061************ -326.84062 -98.69519 116.42028 E(xc) -2988.83329 -2989.92988 -3007.64635 -0.76445 -0.14220 -0.05640 Local ************************807709.14656 812.74424 230.26627 -239.58414 n-local 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-.190E+02 0.197E+00 -.752E-01 -.273E+00 ----------------------------------------------------------------------------------------------- -.492E+02 -.143E+02 -.796E+01 0.540E-12 0.114E-12 -.150E-10 0.486E+02 0.144E+02 0.176E+00 0.584E+00 -.123E+00 0.778E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00744 6.36659 0.03664 -0.004970 0.009770 -0.078093 9.62121 8.76666 0.03439 0.000319 0.000733 -0.084271 8.23550 6.36589 0.03796 0.006639 0.010777 -0.068175 6.84913 8.76723 0.03719 0.014059 0.005517 -0.096538 12.39314 3.96534 0.03764 0.000502 -0.001233 -0.072002 11.00681 1.56520 0.03775 0.006789 0.009551 -0.087827 9.62168 3.96568 0.03717 0.001311 0.006206 -0.095989 2.69108 1.56568 0.03667 0.001624 0.009675 -0.084443 15.16505 8.76661 0.04047 -0.001240 0.013363 -0.095007 13.77970 6.36670 0.03933 -0.021973 0.000270 -0.104334 12.39347 8.76666 0.03765 -0.016288 0.000865 -0.088485 5.46261 6.36686 0.03980 0.017559 -0.006774 -0.101309 8.23591 1.56465 0.03782 -0.000533 0.005690 -0.091010 6.84968 3.96582 0.03806 0.002994 0.003335 -0.067640 5.46450 1.56587 0.03793 -0.008394 -0.001072 -0.069405 4.07764 3.96641 0.03810 0.000595 -0.009031 -0.086856 12.39432 7.16477 2.32118 -0.032925 -0.001892 0.002630 11.00778 4.76542 2.32060 0.002475 -0.003767 0.000043 9.62128 7.16553 2.32234 0.002487 0.014669 0.029737 13.78153 4.76625 2.32391 0.009820 -0.021136 0.018288 11.00682 9.56626 2.32078 -0.016229 -0.011800 0.016667 4.07830 2.36777 2.32367 0.016182 -0.007900 0.025730 8.23567 9.56673 2.31968 0.024139 0.004639 -0.030984 12.39562 2.36717 2.32474 0.040307 0.008667 0.037601 8.23391 4.76579 2.32232 -0.014359 0.018271 0.021886 6.84794 7.16455 2.32212 0.012606 -0.011759 0.047175 5.46208 4.76628 2.32523 0.002560 -0.015518 0.032138 15.16472 7.16285 2.32201 0.016638 -0.025386 0.046916 9.62132 2.36545 2.32081 0.009457 -0.008869 0.004925 13.77936 9.56532 2.32108 -0.011529 0.006096 0.031997 6.84803 2.36661 2.32347 -0.035628 -0.004411 0.012263 16.55066 9.56358 2.32226 0.011335 -0.030519 0.059867 5.46320 3.16167 4.58174 0.031600 0.005498 0.072186 4.07953 5.55888 4.57877 -0.017525 0.011724 -0.004478 2.69936 3.16241 4.58186 -0.005208 -0.018189 0.103604 12.39105 5.55700 4.56688 -0.020951 -0.001519 0.098869 6.85328 0.76132 4.56941 0.010308 0.001434 0.124324 11.00699 7.95882 4.57013 -0.005433 0.002857 0.080780 4.07703 0.75763 4.56957 0.007402 -0.010797 0.066315 13.77904 7.96153 4.56517 0.002522 0.024594 0.112140 9.62011 5.55495 4.57241 0.007670 -0.011363 0.118388 8.23771 3.15911 4.56580 0.015478 -0.019433 0.142471 6.84929 5.55889 4.58077 0.025267 -0.026143 0.046586 11.00646 3.15742 4.56963 -0.008313 0.015057 0.130042 8.23438 7.96105 4.56930 0.005170 0.015790 0.061245 1.30312 0.76016 4.56656 0.001000 -0.002773 0.095313 5.46271 7.95607 4.57623 0.017421 -0.000255 0.110857 9.62095 0.76207 4.57060 -0.013922 -0.006426 0.131561 6.87087 3.93669 6.87466 -0.023271 -0.036621 -0.023322 5.46379 1.53691 6.86655 -0.002297 0.039590 0.018091 4.06543 3.94199 6.88269 -0.010027 0.077781 -0.150214 8.23773 1.55084 6.89142 0.006725 0.023235 0.118302 5.46885 6.37047 6.86901 0.014388 -0.042359 -0.226625 15.15879 8.76121 6.87051 -0.000581 -0.005556 0.014955 13.75769 6.36241 6.85644 -0.003067 0.018753 -0.115061 12.38946 8.75251 6.87206 0.006352 0.022312 -0.028259 2.68687 1.54030 6.86769 0.007429 0.013480 0.020715 12.38277 3.94981 6.87021 -0.005334 0.012684 0.007041 11.00777 1.54968 6.87456 -0.011889 0.006094 -0.034924 9.62455 3.94775 6.89151 -0.028114 -0.015712 0.115989 9.62121 8.74834 6.87339 -0.002315 -0.000202 -0.021491 8.24876 6.35669 6.87977 -0.015117 -0.075496 0.236729 6.85521 8.75703 6.87026 0.005518 0.002234 0.002313 11.00473 6.35170 6.87616 -0.008694 -0.009346 -0.036831 8.19224 3.34459 9.28664 0.559414 1.408517 0.767856 8.06747 5.48072 8.94457 -0.233557 -0.920515 1.717973 5.55302 4.74034 9.43724 -0.148772 0.033929 0.126969 4.79417 6.03397 9.39722 -0.308681 0.671083 0.255330 7.55411 4.89472 9.72923 0.769117 0.408228 -4.818945 4.68573 5.11231 9.12923 0.166930 -0.616767 -0.146568 8.96564 3.58711 10.94107 -3.085660 -0.718841 -0.034834 6.16144 4.99194 11.29718 0.817662 -2.242492 2.047575 7.61257 4.43117 11.38284 1.445024 1.998906 -0.288465 ----------------------------------------------------------------------------------- total drift: 0.002713 -0.009642 -0.004237 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -449.2423544726 eV energy without entropy= -449.2403411225 energy(sigma->0) = -449.24168336 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.376 0.215 7.202 7.793 2 0.376 0.215 7.203 7.793 3 0.375 0.215 7.202 7.793 4 0.376 0.215 7.203 7.794 5 0.376 0.215 7.203 7.794 6 0.376 0.215 7.205 7.796 7 0.376 0.215 7.203 7.794 8 0.375 0.215 7.203 7.794 9 0.376 0.216 7.203 7.795 10 0.376 0.216 7.203 7.795 11 0.376 0.216 7.202 7.794 12 0.376 0.216 7.203 7.794 13 0.376 0.215 7.203 7.794 14 0.376 0.215 7.203 7.794 15 0.376 0.215 7.203 7.794 16 0.376 0.215 7.203 7.794 17 0.367 0.276 7.198 7.841 18 0.367 0.276 7.198 7.840 19 0.366 0.275 7.198 7.840 20 0.366 0.275 7.200 7.841 21 0.366 0.275 7.199 7.840 22 0.366 0.275 7.199 7.840 23 0.366 0.275 7.200 7.841 24 0.366 0.275 7.197 7.839 25 0.366 0.275 7.199 7.840 26 0.366 0.275 7.199 7.840 27 0.366 0.275 7.199 7.841 28 0.366 0.276 7.199 7.842 29 0.367 0.276 7.197 7.839 30 0.367 0.276 7.197 7.840 31 0.366 0.275 7.199 7.840 32 0.367 0.276 7.197 7.840 33 0.365 0.274 7.196 7.835 34 0.366 0.273 7.201 7.840 35 0.366 0.275 7.192 7.834 36 0.366 0.274 7.198 7.838 37 0.365 0.273 7.199 7.837 38 0.365 0.273 7.198 7.836 39 0.366 0.274 7.198 7.837 40 0.366 0.274 7.198 7.838 41 0.365 0.273 7.199 7.837 42 0.366 0.273 7.199 7.838 43 0.366 0.273 7.199 7.838 44 0.366 0.274 7.199 7.838 45 0.366 0.272 7.202 7.840 46 0.366 0.274 7.198 7.838 47 0.366 0.275 7.192 7.834 48 0.366 0.273 7.199 7.838 49 0.368 0.213 7.218 7.799 50 0.375 0.214 7.205 7.794 51 0.357 0.210 7.211 7.777 52 0.373 0.215 7.201 7.789 53 0.363 0.215 7.216 7.793 54 0.375 0.214 7.205 7.794 55 0.374 0.212 7.213 7.799 56 0.376 0.215 7.201 7.792 57 0.375 0.214 7.204 7.793 58 0.375 0.213 7.205 7.793 59 0.375 0.214 7.203 7.792 60 0.372 0.216 7.203 7.790 61 0.376 0.215 7.201 7.793 62 0.382 0.223 7.208 7.814 63 0.375 0.215 7.203 7.793 64 0.376 0.215 7.202 7.792 65 0.615 0.101 0.034 0.750 66 0.991 0.510 0.244 1.745 67 1.141 0.659 0.351 2.150 68 1.186 0.653 0.366 2.205 69 0.153 0.624 0.000 0.778 70 0.148 0.639 0.000 0.787 71 0.158 0.603 0.000 0.762 72 0.157 0.616 0.000 0.772 73 0.534 0.634 0.089 1.257 -------------------------------------------------- tot 28.78 20.70 461.97 511.45 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 -0.002 -0.000 0.000 -0.003 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 0.001 -0.000 0.001 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): 14939.642 User time (sec): 11836.117 System time (sec): 3103.525 Elapsed time (sec): 14964.932 Maximum memory used (kb): 216788. Average memory used (kb): N/A Minor page faults: 497383 Major page faults: 7 Voluntary context switches: 5998