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 2024.09.17 07:37:28 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 10 2.77 7 2.77 5 2.77 17 2.78 18 2.78 19 2.78 2 0.411 0.913 0.001- 1 2.77 3 2.77 11 2.77 4 2.77 15 2.77 8 2.77 23 2.78 21 2.78 19 2.78 3 0.411 0.663 0.001- 1 2.77 2 2.77 7 2.77 14 2.77 4 2.77 12 2.77 25 2.78 19 2.78 26 2.78 4 0.161 0.913 0.001- 8 2.77 2 2.77 6 2.77 9 2.77 3 2.77 12 2.77 23 2.78 32 2.78 26 2.78 5 0.911 0.413 0.001- 7 2.77 6 2.77 8 2.77 16 2.77 1 2.77 10 2.77 18 2.78 24 2.78 20 2.78 6 0.911 0.163 0.001- 5 2.77 8 2.77 9 2.77 13 2.77 4 2.77 7 2.77 29 2.78 32 2.78 24 2.78 7 0.661 0.413 0.001- 5 2.77 6 2.77 14 2.77 3 2.77 1 2.77 13 2.77 18 2.78 29 2.78 25 2.78 8 0.161 0.163 0.001- 4 2.77 6 2.77 5 2.77 16 2.77 2 2.77 15 2.77 23 2.78 24 2.78 22 2.78 9 0.911 0.913 0.001- 13 2.77 6 2.77 4 2.77 11 2.77 12 2.77 10 2.77 30 2.78 32 2.78 28 2.78 10 0.911 0.663 0.001- 11 2.77 1 2.77 12 2.77 9 2.77 16 2.77 5 2.77 17 2.78 28 2.78 20 2.78 11 0.661 0.913 0.001- 1 2.77 15 2.77 2 2.77 10 2.77 13 2.77 9 2.77 30 2.78 21 2.78 17 2.78 12 0.161 0.663 0.001- 16 2.77 10 2.77 9 2.77 14 2.77 3 2.77 4 2.77 26 2.78 28 2.78 27 2.78 13 0.661 0.163 0.001- 9 2.77 6 2.77 11 2.77 15 2.77 14 2.77 7 2.77 29 2.78 30 2.78 31 2.78 14 0.411 0.413 0.001- 7 2.77 3 2.77 15 2.77 13 2.77 12 2.77 16 2.77 25 2.78 31 2.78 27 2.78 15 0.411 0.163 0.001- 11 2.77 2 2.77 14 2.77 13 2.77 16 2.77 8 2.77 21 2.78 31 2.78 22 2.78 16 0.161 0.413 0.001- 12 2.77 15 2.77 8 2.77 5 2.77 10 2.77 14 2.77 22 2.78 20 2.78 27 2.78 17 0.745 0.746 0.080- 40 2.76 38 2.76 36 2.77 18 2.77 19 2.77 30 2.77 28 2.77 20 2.77 21 2.77 10 2.78 1 2.78 11 2.78 18 0.745 0.496 0.080- 36 2.76 41 2.76 44 2.77 17 2.77 24 2.77 29 2.77 19 2.77 25 2.77 20 2.77 5 2.78 7 2.78 1 2.78 19 0.495 0.746 0.080- 38 2.76 45 2.76 41 2.77 21 2.77 23 2.77 17 2.77 18 2.77 25 2.77 26 2.77 3 2.78 1 2.78 2 2.78 20 0.995 0.496 0.080- 36 2.76 27 2.77 28 2.77 22 2.77 24 2.77 17 2.77 18 2.77 35 2.77 34 2.77 16 2.78 10 2.78 5 2.78 21 0.495 0.996 0.080- 39 2.76 37 2.76 38 2.77 23 2.77 19 2.77 31 2.77 17 2.77 30 2.77 22 2.77 11 2.78 15 2.78 2 2.78 22 0.245 0.247 0.080- 39 2.77 35 2.77 31 2.77 27 2.77 20 2.77 24 2.77 33 2.77 21 2.77 23 2.77 16 2.78 15 2.78 8 2.78 23 0.245 0.996 0.080- 39 2.76 46 2.76 45 2.77 21 2.77 19 2.77 24 2.77 32 2.77 22 2.77 26 2.77 2 2.78 8 2.78 4 2.78 24 0.995 0.247 0.080- 44 2.76 46 2.76 22 2.77 20 2.77 18 2.77 23 2.77 29 2.77 35 2.77 32 2.77 5 2.78 8 2.78 6 2.78 25 0.495 0.496 0.080- 41 2.76 42 2.77 26 2.77 31 2.77 27 2.77 19 2.77 43 2.77 29 2.77 18 2.77 14 2.78 3 2.78 7 2.78 26 0.245 0.746 0.080- 45 2.76 47 2.77 25 2.77 32 2.77 28 2.77 27 2.77 19 2.77 23 2.77 43 2.78 12 2.78 3 2.78 4 2.78 27 0.245 0.496 0.080- 20 2.77 28 2.77 43 2.77 22 2.77 34 2.77 31 2.77 26 2.77 25 2.77 33 2.78 16 2.78 12 2.78 14 2.78 28 0.995 0.746 0.080- 40 2.76 47 2.76 20 2.77 27 2.77 26 2.77 32 2.77 17 2.77 30 2.77 34 2.78 12 2.78 10 2.78 9 2.78 29 0.745 0.246 0.080- 42 2.76 44 2.76 48 2.77 18 2.77 30 2.77 25 2.77 31 2.77 32 2.77 24 2.77 13 2.78 6 2.78 7 2.78 30 0.745 0.996 0.080- 37 2.76 48 2.76 40 2.76 32 2.77 29 2.77 17 2.77 21 2.77 31 2.77 28 2.77 9 2.78 11 2.78 13 2.78 31 0.495 0.247 0.080- 42 2.76 37 2.77 22 2.77 27 2.77 25 2.77 21 2.77 29 2.77 30 2.77 33 2.77 15 2.78 14 2.78 13 2.78 32 0.995 0.996 0.080- 46 2.76 48 2.76 26 2.77 30 2.77 28 2.77 23 2.77 47 2.77 29 2.77 24 2.77 9 2.78 4 2.78 6 2.78 33 0.328 0.329 0.158- 35 2.76 34 2.77 43 2.77 22 2.77 31 2.77 37 2.77 42 2.77 27 2.78 39 2.78 49 2.80 50 2.80 51 2.81 34 0.079 0.579 0.158- 33 2.77 35 2.77 43 2.77 47 2.77 27 2.77 20 2.77 40 2.78 36 2.78 28 2.78 55 2.79 53 2.80 51 2.82 35 0.079 0.329 0.158- 33 2.76 34 2.77 22 2.77 36 2.77 39 2.77 24 2.77 20 2.77 44 2.78 46 2.78 51 2.80 58 2.80 57 2.80 36 0.828 0.579 0.157- 18 2.76 20 2.76 17 2.77 44 2.77 41 2.77 35 2.77 38 2.77 40 2.78 34 2.78 55 2.79 64 2.81 58 2.81 37 0.579 0.079 0.157- 30 2.76 21 2.76 31 2.77 48 2.77 42 2.77 40 2.77 33 2.77 38 2.78 39 2.78 50 2.79 52 2.81 56 2.81 38 0.578 0.829 0.157- 19 2.76 17 2.76 21 2.77 36 2.77 39 2.77 40 2.77 45 2.77 41 2.77 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 2.77 45 2.77 38 2.77 35 2.77 46 2.77 33 2.78 37 2.78 50 2.80 57 2.80 61 2.81 40 0.828 0.829 0.157- 28 2.76 17 2.76 30 2.76 47 2.77 37 2.77 38 2.77 48 2.77 34 2.78 36 2.78 55 2.80 54 2.80 56 2.81 41 0.579 0.579 0.157- 25 2.76 18 2.76 42 2.77 19 2.77 36 2.77 44 2.77 43 2.77 38 2.77 45 2.77 62 2.80 64 2.80 60 2.82 42 0.579 0.329 0.157- 29 2.76 31 2.76 25 2.77 41 2.77 48 2.77 37 2.77 44 2.77 43 2.77 33 2.77 49 2.79 60 2.82 52 2.82 43 0.328 0.579 0.158- 34 2.77 47 2.77 27 2.77 45 2.77 33 2.77 41 2.77 25 2.77 42 2.77 26 2.78 53 2.80 49 2.81 62 2.81 44 0.829 0.329 0.157- 24 2.76 29 2.76 48 2.77 46 2.77 18 2.77 42 2.77 36 2.77 41 2.77 35 2.78 58 2.80 60 2.81 59 2.81 45 0.328 0.829 0.157- 26 2.76 19 2.76 23 2.77 39 2.77 43 2.77 47 2.77 38 2.77 46 2.77 41 2.77 63 2.80 61 2.80 62 2.81 46 0.078 0.079 0.157- 32 2.76 23 2.76 24 2.76 44 2.77 48 2.77 45 2.77 39 2.77 47 2.77 35 2.78 57 2.80 59 2.81 63 2.81 47 0.078 0.829 0.157- 28 2.76 26 2.77 43 2.77 34 2.77 40 2.77 45 2.77 32 2.77 46 2.77 48 2.77 53 2.80 54 2.80 63 2.80 48 0.828 0.079 0.157- 32 2.76 30 2.76 29 2.77 44 2.77 46 2.77 42 2.77 37 2.77 40 2.77 47 2.77 54 2.80 59 2.80 52 2.81 49 0.415 0.410 0.236- 52 2.76 60 2.76 62 2.78 50 2.78 42 2.79 33 2.80 51 2.80 43 2.81 53 2.81 50 0.413 0.160 0.236- 56 2.76 61 2.76 52 2.77 57 2.78 51 2.78 49 2.78 37 2.79 39 2.80 33 2.80 51 0.162 0.410 0.237- 57 2.77 58 2.77 50 2.78 55 2.80 35 2.80 49 2.80 53 2.80 33 2.81 34 2.82 52 0.663 0.161 0.237- 49 2.76 54 2.76 59 2.77 56 2.77 50 2.77 60 2.77 48 2.81 37 2.81 42 2.82 53 0.162 0.663 0.237- 68 2.64 63 2.76 54 2.77 62 2.78 55 2.79 47 2.80 34 2.80 43 2.80 51 2.80 49 2.81 54 0.911 0.913 0.236- 52 2.76 59 2.77 56 2.77 53 2.77 55 2.78 63 2.78 40 2.80 47 2.80 48 2.80 55 0.910 0.663 0.236- 64 2.75 56 2.75 58 2.78 54 2.78 36 2.79 34 2.79 53 2.79 51 2.80 40 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 0.412 0.236- 60 2.75 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 0.162 0.237- 58 2.77 57 2.77 54 2.77 60 2.77 63 2.77 52 2.77 48 2.80 46 2.81 44 2.81 60 0.663 0.411 0.237- 58 2.75 49 2.76 59 2.77 64 2.77 62 2.77 52 2.77 44 2.81 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 57 2.77 56 2.77 38 2.80 45 2.80 39 2.81 62 0.413 0.662 0.237- 66 2.40 64 2.75 61 2.76 60 2.77 63 2.78 49 2.78 53 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 2.75 61 2.77 58 2.77 60 2.77 56 2.77 41 2.80 36 2.81 38 2.81 65 0.563 0.345 0.320- 66 2.11 66 0.437 0.561 0.312- 69 0.91 65 2.11 62 2.40 67 0.255 0.492 0.325- 70 1.01 68 1.51 68 0.118 0.628 0.324- 70 1.03 67 1.51 53 2.64 69 0.428 0.514 0.336- 66 0.91 70 0.156 0.526 0.314- 67 1.01 68 1.03 71 0.615 0.385 0.377- 72 0.292 0.529 0.387- 73 0.463 0.451 0.391- 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) 0.661417670 0.663150830 0.001442710 0.411429680 0.913130150 0.001429970 0.411440400 0.663137920 0.001451000 0.161428080 0.913156450 0.001428420 0.911425160 0.413117220 0.001445410 0.911426310 0.163136560 0.001432800 0.661440960 0.413133570 0.001430110 0.161409340 0.163131160 0.001435780 0.911416470 0.913159080 0.001448110 0.911410410 0.663147630 0.001441140 0.661415110 0.913133870 0.001440870 0.161424450 0.663138330 0.001444100 0.661451760 0.163117450 0.001434830 0.411447230 0.413130380 0.001450020 0.411439710 0.163127120 0.001447650 0.161427400 0.413129970 0.001441050 0.744785460 0.746416020 0.079662150 0.744780050 0.496442030 0.079653590 0.494771710 0.746452240 0.079685680 0.994875110 0.496461100 0.079709760 0.494754420 0.996434280 0.079666250 0.244762070 0.246530170 0.079697480 0.244804970 0.996441640 0.079639780 0.994838650 0.246541030 0.079702820 0.494695710 0.496477360 0.079682190 0.244766270 0.746393270 0.079688540 0.244704390 0.496460480 0.079736020 0.994865900 0.746294970 0.079697740 0.744755410 0.246458780 0.079654910 0.744781000 0.996433910 0.079664730 0.494649940 0.246505360 0.079691200 0.994827050 0.996327960 0.079683440 0.328174620 0.329409320 0.157687670 0.078766080 0.578997530 0.157773960 0.078796730 0.329428020 0.157620600 0.828383680 0.578904370 0.157182750 0.578605540 0.079306030 0.157190390 0.578464490 0.829012180 0.157240520 0.328402770 0.078982180 0.157197270 0.828377270 0.829258150 0.157136910 0.578501900 0.578793410 0.157289010 0.578576040 0.329159300 0.157152030 0.328221180 0.579292200 0.157642080 0.828552050 0.328892010 0.157208170 0.328311470 0.829141790 0.157221680 0.078120930 0.079227570 0.157108680 0.078459490 0.828849660 0.157426200 0.828391680 0.079359130 0.157248120 0.414637330 0.410415350 0.236427510 0.413160280 0.159975750 0.236325810 0.161830660 0.410433140 0.237122420 0.662541570 0.161269950 0.236844620 0.161500190 0.663436150 0.236662050 0.911062260 0.912668790 0.236377360 0.909831510 0.662676210 0.236089450 0.661877490 0.911631690 0.236506280 0.162291510 0.160397600 0.236358430 0.911170540 0.411515420 0.236433510 0.912254490 0.161540690 0.236604990 0.662835570 0.411405880 0.236930650 0.412402120 0.911213820 0.236541590 0.413311320 0.662054460 0.236788130 0.162439540 0.912176200 0.236444490 0.661979390 0.661649650 0.236629670 0.562934650 0.344621870 0.320269210 0.437123220 0.561403900 0.311719350 0.254924730 0.492452360 0.324782230 0.117605390 0.628172880 0.323722710 0.428042190 0.514494990 0.336059870 0.156390440 0.526451900 0.313607050 0.614547540 0.384504360 0.377044340 0.291943330 0.529016940 0.387071580 0.463152780 0.451478330 0.391131770 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) 0.66141767 0.66315083 0.00144271 0.41142968 0.91313015 0.00142997 0.41144040 0.66313792 0.00145100 0.16142808 0.91315645 0.00142842 0.91142516 0.41311722 0.00144541 0.91142631 0.16313656 0.00143280 0.66144096 0.41313357 0.00143011 0.16140934 0.16313116 0.00143578 0.91141647 0.91315908 0.00144811 0.91141041 0.66314763 0.00144114 0.66141511 0.91313387 0.00144087 0.16142445 0.66313833 0.00144410 0.66145176 0.16311745 0.00143483 0.41144723 0.41313038 0.00145002 0.41143971 0.16312712 0.00144765 0.16142740 0.41312997 0.00144105 0.74478546 0.74641602 0.07966215 0.74478005 0.49644203 0.07965359 0.49477171 0.74645224 0.07968568 0.99487511 0.49646110 0.07970976 0.49475442 0.99643428 0.07966625 0.24476207 0.24653017 0.07969748 0.24480497 0.99644164 0.07963978 0.99483865 0.24654103 0.07970282 0.49469571 0.49647736 0.07968219 0.24476627 0.74639327 0.07968854 0.24470439 0.49646048 0.07973602 0.99486590 0.74629497 0.07969774 0.74475541 0.24645878 0.07965491 0.74478100 0.99643391 0.07966473 0.49464994 0.24650536 0.07969120 0.99482705 0.99632796 0.07968344 0.32817462 0.32940932 0.15768767 0.07876608 0.57899753 0.15777396 0.07879673 0.32942802 0.15762060 0.82838368 0.57890437 0.15718275 0.57860554 0.07930603 0.15719039 0.57846449 0.82901218 0.15724052 0.32840277 0.07898218 0.15719727 0.82837727 0.82925815 0.15713691 0.57850190 0.57879341 0.15728901 0.57857604 0.32915930 0.15715203 0.32822118 0.57929220 0.15764208 0.82855205 0.32889201 0.15720817 0.32831147 0.82914179 0.15722168 0.07812093 0.07922757 0.15710868 0.07845949 0.82884966 0.15742620 0.82839168 0.07935913 0.15724812 0.41463733 0.41041535 0.23642751 0.41316028 0.15997575 0.23632581 0.16183066 0.41043314 0.23712242 0.66254157 0.16126995 0.23684462 0.16150019 0.66343615 0.23666205 0.91106226 0.91266879 0.23637736 0.90983151 0.66267621 0.23608945 0.66187749 0.91163169 0.23650628 0.16229151 0.16039760 0.23635843 0.91117054 0.41151542 0.23643351 0.91225449 0.16154069 0.23660499 0.66283557 0.41140588 0.23693065 0.41240212 0.91121382 0.23654159 0.41331132 0.66205446 0.23678813 0.16243954 0.91217620 0.23644449 0.66197939 0.66164965 0.23662967 0.56293465 0.34462187 0.32026921 0.43712322 0.56140390 0.31171935 0.25492473 0.49245236 0.32478223 0.11760539 0.62817288 0.32372271 0.42804219 0.51449499 0.33605987 0.15639044 0.52645190 0.31360705 0.61454754 0.38450436 0.37704434 0.29194333 0.52901694 0.38707158 0.46315278 0.45147833 0.39113177 position of ions in cartesian coordinates (Angst): 11.00921393 6.36726686 0.04191421 9.62336998 8.76745241 0.04154408 8.23766959 6.36714290 0.04215505 6.85177326 8.76770493 0.04149905 12.39497312 3.96656004 0.04199265 11.00923077 1.56636163 0.04162630 9.62351415 3.96671703 0.04154814 2.69383837 1.56630978 0.04171287 15.16683344 8.76773018 0.04207109 13.78084047 6.36723613 0.04186859 12.39495384 8.76748813 0.04186075 5.46577026 6.36714684 0.04195459 8.23768222 1.56617814 0.04168527 6.85184121 3.96668640 0.04212658 5.46587746 1.56627099 0.04205772 4.07989431 3.96668246 0.04186598 12.39508056 7.16674062 2.31437759 11.00930245 4.76660624 2.31412890 9.62340412 7.16708838 2.31506119 13.78218686 4.76678934 2.31576077 11.00897518 9.56730005 2.31449670 4.08027985 2.36706841 2.31540401 8.23785165 9.56737072 2.31372769 12.39636341 2.36717268 2.31555915 8.23683846 4.76694546 2.31495980 6.85129214 7.16652218 2.31514428 5.46511635 4.76678339 2.31652369 15.16702613 7.16557835 2.31541156 9.62325981 2.36638296 2.31416725 13.78099259 9.56729650 2.31445254 6.85062392 2.36683020 2.31522156 16.55264059 9.56627921 2.31499611 5.46450274 3.16283559 4.58120713 4.08291500 5.55926588 4.58371406 2.69977890 3.16301514 4.57925858 12.39333326 5.55837140 4.56653798 6.85457019 0.76145974 4.56675994 11.00896437 7.95979066 4.56821634 4.07880208 0.75835028 4.56695983 13.78108566 7.96215235 4.56520622 9.62230408 5.55730602 4.56962509 8.23929204 3.16043501 4.56564549 6.85023201 5.56209517 4.57988263 11.00926913 3.15786862 4.56727650 8.23626156 7.96103511 4.56766899 1.30531288 0.76070640 4.56438607 5.46455847 7.95823021 4.57361079 9.62421827 0.76196958 4.56843714 6.87215890 3.94061794 6.86878939 5.46748378 1.53601299 6.86583476 4.06941548 3.94078875 6.88897820 8.23952331 1.54843930 6.88090744 5.46826093 6.37000637 6.87560334 15.16018845 8.76302264 6.86733241 13.76072207 6.36270978 6.85896793 12.39175294 8.75306489 6.87107784 2.68846555 1.54006340 6.86678245 12.38327067 3.95118030 6.86896370 11.00956609 1.55103882 6.87394561 9.62939869 3.95012855 6.88340682 9.62352825 8.74905270 6.87210369 8.25240619 6.35674002 6.87926627 6.85755325 8.75829302 6.86928270 11.00711995 6.35285322 6.87466262 8.15159350 3.30889944 9.30459298 7.95845505 5.39034000 9.05619893 5.55620942 4.72829928 9.43570710 4.78612357 6.03142480 9.40492549 7.59773743 4.93994239 9.76334974 4.65224441 5.05474710 9.11104117 8.94490696 3.69183262 10.95404744 6.16932479 5.07937543 11.24536295 7.63767534 4.33488564 11.36332126 -------------------------------------------------------------------------------------------------------- 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 4637 (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 : 8992 total energy-change (2. order) : 0.4228720E+04 (-0.2537965E+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 233, dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem Tr[quadrupol] -14394.257153 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.010888 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66318074 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404901.02508711 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.78208004 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00166450 eigenvalues EBANDS = 2485.05315916 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4228.71951294 eV energy without entropy = 4228.72117743 energy(sigma->0) = 4228.72006777 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11000 total energy-change (2. order) :-0.4326529E+04 (-0.3920621E+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 233, dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem Tr[quadrupol] -14394.257153 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.010888 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66318074 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404901.02508711 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.78208004 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00034863 eigenvalues EBANDS = -1841.47752127 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -97.80985163 eV energy without entropy = -97.80950300 energy(sigma->0) = -97.80973542 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10208 total energy-change (2. order) :-0.3254364E+03 (-0.3030555E+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 233, dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem Tr[quadrupol] -14394.257153 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.010888 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66318074 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404901.02508711 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.78208004 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.02506124 eigenvalues EBANDS = -2166.93929408 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -423.24621456 eV energy without entropy = -423.27127580 energy(sigma->0) = -423.25456831 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10808 total energy-change (2. order) :-0.8807230E+01 (-0.8695189E+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 233, dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem Tr[quadrupol] -14394.257153 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.010888 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66318074 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404901.02508711 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.78208004 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01762572 eigenvalues EBANDS = -2175.73908815 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -432.05344415 eV energy without entropy = -432.07106987 energy(sigma->0) = -432.05931939 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11120 total energy-change (2. order) :-0.2829610E+00 (-0.2823434E+00) number of electron 674.0000008 magnetization 69.8926730 augmentation part 187.7737986 magnetization 53.3523466 DIPCOR: dipole corrections for dipol direction 3 min pos 233, dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem Tr[quadrupol] -14394.257153 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.010888 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98942E+01 rms(broyden)= 0.98938E+01 rms(prec ) = 0.99931E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66318074 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404901.02508711 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.78208004 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01754070 eigenvalues EBANDS = -2176.02196411 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -432.33640514 eV energy without entropy = -432.35394583 energy(sigma->0) = -432.34225203 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9651 total energy-change (2. order) : 0.4337923E+01 (-0.1049887E+02) number of electron 674.0000008 magnetization 68.3810442 augmentation part 201.4251587 magnetization 55.5456384 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 2.112269 electrons x Angstroem Tr[quadrupol] -14374.887514 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.130529 eV added-field ion interaction 5.033695 eV (added to PSCEN) Broyden mixing: rms(total) = 0.93095E+01 rms(broyden)= 0.93079E+01 rms(prec ) = 0.11008E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5990 0.5990 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.55545865 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -403896.54057483 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.22251443 PAW double counting = 51900.92117094 -50194.00771175 entropy T*S EENTRO = -0.00737360 eigenvalues EBANDS = -3095.53788735 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -427.99848261 eV energy without entropy = -427.99110901 energy(sigma->0) = -427.99602475 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11261 total energy-change (2. order) :-0.4176485E+03 (-0.3807296E+02) number of electron 674.0000008 magnetization 67.1830983 augmentation part 182.6257107 magnetization 48.6489729 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -7.146300 electrons x Angstroem Tr[quadrupol] -14389.791863 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.494070 eV added-field ion interaction -208.927800 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15993E+02 rms(broyden)= 0.15993E+02 rms(prec ) = 0.21880E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3973 0.7124 0.0823 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1143.23042214 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404662.24677722 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.40479929 PAW double counting = 53836.51995183 -52143.58388521 entropy T*S EENTRO = -0.01057908 eigenvalues EBANDS = -2511.35681720 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.64696456 eV energy without entropy = -845.63638548 energy(sigma->0) = -845.64343820 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10002 total energy-change (2. order) : 0.3732134E+03 (-0.8172718E+01) number of electron 674.0000008 magnetization 63.3599391 augmentation part 193.5528044 magnetization 51.1085535 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -1.189707 electrons x Angstroem Tr[quadrupol] -14398.817206 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.041408 eV added-field ion interaction -31.232372 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89321E+01 rms(broyden)= 0.89318E+01 rms(prec ) = 0.10148E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5120 1.1305 0.2724 0.1331 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1322.37851181 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404753.86349786 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.75506032 PAW double counting = 55335.04552802 -53660.95277469 entropy T*S EENTRO = -0.00559208 eigenvalues EBANDS = -2205.18667750 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -472.43352109 eV energy without entropy = -472.42792901 energy(sigma->0) = -472.43165707 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10390 total energy-change (2. order) :-0.6287585E+02 (-0.8294267E+01) number of electron 674.0000008 magnetization 59.3187736 augmentation part 196.8395892 magnetization 45.0642106 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -3.460258 electrons x Angstroem Tr[quadrupol] -14380.917122 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.350288 eV added-field ion interaction -121.811717 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10249E+02 rms(broyden)= 0.10249E+02 rms(prec ) = 0.14267E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7121 1.9218 0.5666 0.2567 0.1035 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1231.49028699 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404164.82988511 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.81974152 PAW double counting = 59210.45010746 -57575.32285532 entropy T*S EENTRO = 0.00593058 eigenvalues EBANDS = -2735.31861795 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -535.30937092 eV energy without entropy = -535.31530151 energy(sigma->0) = -535.31134778 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10414 total energy-change (2. order) : 0.1589776E+03 (-0.4516502E+01) number of electron 674.0000008 magnetization 57.7535188 augmentation part 199.0209523 magnetization 42.9366009 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -3.528190 electrons x Angstroem Tr[quadrupol] -14421.300653 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.364177 eV added-field ion interaction -145.256785 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43879E+01 rms(broyden)= 0.43877E+01 rms(prec ) = 0.58386E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6650 1.8645 0.5533 0.5533 0.2492 0.1048 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1208.03133031 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -405055.13358920 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 383.69882019 PAW double counting = 62471.84012444 -60853.38172416 entropy T*S EENTRO = 0.02822434 eigenvalues EBANDS = -1653.81086771 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.33176090 eV energy without entropy = -376.35998524 energy(sigma->0) = -376.34116901 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10279 total energy-change (2. order) : 0.1066488E+02 (-0.1680220E+01) number of electron 674.0000008 magnetization 56.6996701 augmentation part 199.7660511 magnetization 39.5064096 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -2.661307 electrons x Angstroem Tr[quadrupol] -14420.514997 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.207204 eV added-field ion interaction -117.507305 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29268E+01 rms(broyden)= 0.29265E+01 rms(prec ) = 0.31674E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6553 1.8417 0.6994 0.6994 0.1047 0.2413 0.3454 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1235.93778338 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404994.60175813 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 380.21837917 PAW double counting = 62220.45158873 -60598.92883965 entropy T*S EENTRO = 0.00217128 eigenvalues EBANDS = -1731.14212722 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -365.66688156 eV energy without entropy = -365.66905283 energy(sigma->0) = -365.66760532 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10320 total energy-change (2. order) : 0.5885802E+01 (-0.9346603E+00) number of electron 674.0000008 magnetization 55.4793837 augmentation part 201.2694675 magnetization 39.5674578 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -1.093496 electrons x Angstroem Tr[quadrupol] -14412.588918 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.034982 eV added-field ion interaction -38.494408 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17624E+01 rms(broyden)= 0.17614E+01 rms(prec ) = 0.18974E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6381 1.9720 0.6653 0.6653 0.1047 0.2517 0.4037 0.4037 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1315.12290270 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404739.39394283 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 377.39568186 PAW double counting = 62060.01205435 -60440.63286359 entropy T*S EENTRO = -0.00264785 eigenvalues EBANDS = -2054.67818505 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -359.78107952 eV energy without entropy = -359.77843167 energy(sigma->0) = -359.78019690 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10503 total energy-change (2. order) :-0.2661174E+01 (-0.3273617E+00) number of electron 674.0000008 magnetization 54.3822675 augmentation part 201.0379169 magnetization 38.1462834 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.743621 electrons x Angstroem Tr[quadrupol] -14409.208191 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016178 eV added-field ion interaction -28.396443 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13825E+01 rms(broyden)= 0.13823E+01 rms(prec ) = 0.14428E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6449 1.9507 0.7405 0.7405 0.5253 0.5253 0.1047 0.2485 0.3234 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.23967221 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404693.69922753 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.09885652 PAW double counting = 62169.72304576 -60551.52231770 entropy T*S EENTRO = -0.01135774 eigenvalues EBANDS = -2108.66684624 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -362.44225383 eV energy without entropy = -362.43089609 energy(sigma->0) = -362.43846791 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10256 total energy-change (2. order) :-0.3658694E+01 (-0.1719013E+00) number of electron 674.0000008 magnetization 52.2449211 augmentation part 200.8347565 magnetization 36.0910650 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.471907 electrons x Angstroem Tr[quadrupol] -14406.561319 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006515 eV added-field ion interaction -16.612583 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13916E+01 rms(broyden)= 0.13915E+01 rms(prec ) = 0.15123E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6732 1.8819 0.9400 0.9400 0.6556 0.6556 0.1047 0.3534 0.2536 0.2745 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.03319409 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404645.29859713 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.61272031 PAW double counting = 62002.17909847 -60382.65817748 entropy T*S EENTRO = -0.00657125 eigenvalues EBANDS = -2171.35853564 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -366.10094774 eV energy without entropy = -366.09437649 energy(sigma->0) = -366.09875732 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10852 total energy-change (2. order) :-0.6613279E+01 (-0.2295938E+00) number of electron 674.0000008 magnetization 49.2388761 augmentation part 200.7022320 magnetization 33.4402730 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.109024 electrons x Angstroem Tr[quadrupol] -14401.029439 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000348 eV added-field ion interaction 7.090857 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13311E+01 rms(broyden)= 0.13311E+01 rms(prec ) = 0.15476E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6967 1.8823 1.0395 1.0395 0.7423 0.7423 0.6229 0.1047 0.3229 0.2515 0.2194 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.74280197 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404529.97696105 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.99594466 PAW double counting = 61746.72993492 -60125.95649642 entropy T*S EENTRO = 0.00137820 eigenvalues EBANDS = -2313.64675007 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.71422689 eV energy without entropy = -372.71560509 energy(sigma->0) = -372.71468629 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11203 total energy-change (2. order) :-0.7793837E+01 (-0.2625319E+00) number of electron 674.0000008 magnetization 48.5029799 augmentation part 201.3878633 magnetization 34.0274666 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.761287 electrons x Angstroem Tr[quadrupol] -14394.881163 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016955 eV added-field ion interaction 60.870725 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18659E+01 rms(broyden)= 0.18629E+01 rms(prec ) = 0.21173E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6711 1.8654 1.0813 1.0813 0.9430 0.6737 0.6737 0.1047 0.3145 0.2562 0.2242 0.1642 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1414.50606269 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404375.11353651 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.61025458 PAW double counting = 61667.71141111 -60048.06932471 entropy T*S EENTRO = -0.00260375 eigenvalues EBANDS = -2523.54624848 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.50806418 eV energy without entropy = -380.50546043 energy(sigma->0) = -380.50719626 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10103 total energy-change (2. order) : 0.2047270E+01 (-0.5010040E-01) number of electron 674.0000008 magnetization 46.1620761 augmentation part 200.5252511 magnetization 31.1800606 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.657969 electrons x Angstroem Tr[quadrupol] -14395.190688 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012665 eV added-field ion interaction 54.572754 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86465E+00 rms(broyden)= 0.86090E+00 rms(prec ) = 0.94629E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6543 1.8180 1.1150 1.0251 1.0251 0.7442 0.7442 0.1047 0.3220 0.3220 0.2491 0.2206 0.1615 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1408.21238140 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404392.29341330 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.64828501 PAW double counting = 61629.29688935 -60009.33529515 entropy T*S EENTRO = -0.00643975 eigenvalues EBANDS = -2499.37912310 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.46079463 eV energy without entropy = -378.45435489 energy(sigma->0) = -378.45864805 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11767 total energy-change (2. order) :-0.5925993E+01 (-0.1413236E+00) number of electron 674.0000008 magnetization 44.9023031 augmentation part 201.1896402 magnetization 31.3162923 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.980789 electrons x Angstroem Tr[quadrupol] -14390.708323 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.028142 eV added-field ion interaction 81.347890 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16648E+01 rms(broyden)= 0.16628E+01 rms(prec ) = 0.18246E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6443 1.6637 1.6637 1.0155 0.7775 0.7775 0.8274 0.1047 0.3228 0.3147 0.3147 0.2513 0.2121 0.1298 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1434.97204000 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404294.27482405 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.73086185 PAW double counting = 61566.07968976 -59946.81966451 entropy T*S EENTRO = -0.01107530 eigenvalues EBANDS = -2625.45973677 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.38678813 eV energy without entropy = -384.37571283 energy(sigma->0) = -384.38309637 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10508 total energy-change (2. order) : 0.4281456E+00 (-0.4283717E-01) number of electron 674.0000008 magnetization 44.6084319 augmentation part 200.5892578 magnetization 31.2997149 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.924650 electrons x Angstroem Tr[quadrupol] -14389.716558 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.025013 eV added-field ion interaction 73.932837 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98605E+00 rms(broyden)= 0.98447E+00 rms(prec ) = 0.10882E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6017 1.6540 1.6540 1.0526 0.7754 0.7754 0.8150 0.3265 0.2979 0.2979 0.2523 0.1047 0.2132 0.1306 0.0745 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1427.56011705 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404288.87006162 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.17726024 PAW double counting = 61458.85662265 -59838.73854197 entropy T*S EENTRO = -0.00921793 eigenvalues EBANDS = -2624.33074181 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.95864248 eV energy without entropy = -383.94942456 energy(sigma->0) = -383.95556984 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10189 total energy-change (2. order) :-0.7268023E+00 (-0.9706420E-02) number of electron 674.0000008 magnetization 44.5744339 augmentation part 200.5890163 magnetization 31.5017201 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.932141 electrons x Angstroem Tr[quadrupol] -14389.337754 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.025420 eV added-field ion interaction 68.969467 eV (added to PSCEN) Broyden mixing: rms(total) = 0.95757E+00 rms(broyden)= 0.95746E+00 rms(prec ) = 0.10593E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5842 1.5893 1.5893 1.1860 0.7684 0.7684 0.7929 0.2168 0.2168 0.3193 0.3088 0.3088 0.2516 0.1047 0.2111 0.1304 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1422.59633951 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404287.14574460 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.63599855 PAW double counting = 61434.35050397 -59813.95488205 entropy T*S EENTRO = -0.00768333 eigenvalues EBANDS = -2621.55589772 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.68544478 eV energy without entropy = -384.67776145 energy(sigma->0) = -384.68288367 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11177 total energy-change (2. order) :-0.8451146E-01 (-0.2427113E-02) number of electron 674.0000008 magnetization 44.4739229 augmentation part 200.5854959 magnetization 31.4627483 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.934622 electrons x Angstroem Tr[quadrupol] -14389.155235 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.025555 eV added-field ion interaction 66.364414 eV (added to PSCEN) Broyden mixing: rms(total) = 0.95369E+00 rms(broyden)= 0.95367E+00 rms(prec ) = 0.10531E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5869 1.6714 1.6714 0.9265 0.9265 0.7614 0.7614 0.4013 0.4013 0.2389 0.1047 0.3262 0.3262 0.2827 0.2508 0.2098 0.1300 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1419.99115139 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404287.78520553 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.56045458 PAW double counting = 61433.50530022 -59813.08442520 entropy T*S EENTRO = -0.00736343 eigenvalues EBANDS = -2618.34578917 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.76995624 eV energy without entropy = -384.76259281 energy(sigma->0) = -384.76750177 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10430 total energy-change (2. order) :-0.3417968E+00 (-0.1800467E-02) number of electron 674.0000008 magnetization 44.0509587 augmentation part 200.6649483 magnetization 31.0670907 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.954401 electrons x Angstroem Tr[quadrupol] -14388.852391 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.026648 eV added-field ion interaction 64.921293 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10497E+01 rms(broyden)= 0.10495E+01 rms(prec ) = 0.11554E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5925 1.6767 1.6767 0.9323 0.9323 0.7076 0.7076 0.6314 0.6314 0.3565 0.3372 0.3372 0.1047 0.2823 0.2512 0.2106 0.1657 0.1307 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1418.54693709 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404286.10672145 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.38364597 PAW double counting = 61419.38891777 -59798.78865864 entropy T*S EENTRO = -0.00907682 eigenvalues EBANDS = -2618.92271781 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.11175301 eV energy without entropy = -385.10267618 energy(sigma->0) = -385.10872740 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12027 total energy-change (2. order) :-0.4350215E+00 (-0.6558931E-02) number of electron 674.0000008 magnetization 42.4285006 augmentation part 200.7257585 magnetization 29.4427721 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.953862 electrons x Angstroem Tr[quadrupol] -14389.080201 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.026618 eV added-field ion interaction 64.884619 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11069E+01 rms(broyden)= 0.11065E+01 rms(prec ) = 0.12131E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6169 1.7051 1.7051 0.8948 0.8948 0.9280 0.9280 0.6986 0.6986 0.3819 0.3733 0.3733 0.1047 0.3261 0.2718 0.2411 0.2411 0.2078 0.1304 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1418.51029295 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404291.83323884 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.19592738 PAW double counting = 61396.87119293 -59775.77334083 entropy T*S EENTRO = -0.01368465 eigenvalues EBANDS = -2613.89984434 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.54677450 eV energy without entropy = -385.53308985 energy(sigma->0) = -385.54221295 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15099 total energy-change (2. order) :-0.1894586E+01 (-0.3828596E-01) number of electron 674.0000008 magnetization 38.3036111 augmentation part 200.6432721 magnetization 25.6459310 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.903798 electrons x Angstroem Tr[quadrupol] -14389.619151 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.023897 eV added-field ion interaction 61.479141 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91740E+00 rms(broyden)= 0.91681E+00 rms(prec ) = 0.99403E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6772 2.0816 2.0816 1.2168 1.2168 0.8324 0.8324 0.3881 0.6738 0.6738 0.5009 0.5009 0.1047 0.3467 0.3467 0.2747 0.2501 0.2128 0.2020 0.1304 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1415.10753639 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404305.36725926 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.77882661 PAW double counting = 61330.02045995 -59708.04238404 entropy T*S EENTRO = -0.01415052 eigenvalues EBANDS = -2598.32031048 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.44136045 eV energy without entropy = -387.42720993 energy(sigma->0) = -387.43664361 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16599 total energy-change (2. order) :-0.5163855E+01 (-0.1694839E+00) number of electron 674.0000008 magnetization 36.1129914 augmentation part 200.6637445 magnetization 24.6528828 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.920202 electrons x Angstroem Tr[quadrupol] -14389.454140 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.024773 eV added-field ion interaction 57.103890 eV (added to PSCEN) Broyden mixing: rms(total) = 0.96447E+00 rms(broyden)= 0.96384E+00 rms(prec ) = 0.10619E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7119 2.5208 2.5208 1.2756 1.2756 0.3899 0.7344 0.7344 0.6765 0.6765 0.5547 0.5547 0.5043 0.1047 0.3408 0.3104 0.2733 0.2493 0.2106 0.1996 0.1304 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1410.73140926 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404313.58901317 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.39011707 PAW double counting = 61200.27725844 -59576.75194196 entropy T*S EENTRO = -0.01370304 eigenvalues EBANDS = -2589.04526257 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -392.60521508 eV energy without entropy = -392.59151204 energy(sigma->0) = -392.60064740 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15434 total energy-change (2. order) :-0.2887245E+01 (-0.7132853E-01) number of electron 674.0000008 magnetization 34.7542246 augmentation part 200.5339363 magnetization 23.7730335 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.975940 electrons x Angstroem Tr[quadrupol] -14388.574543 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.027865 eV added-field ion interaction 54.739031 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10037E+01 rms(broyden)= 0.10036E+01 rms(prec ) = 0.11029E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7317 3.1591 2.2869 1.3116 1.3116 0.8715 0.8715 0.3904 0.6737 0.6737 0.5888 0.5415 0.5415 0.1047 0.3596 0.3283 0.2911 0.2493 0.2697 0.2113 0.2005 0.1304 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1408.36345888 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404306.02867875 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.55725148 PAW double counting = 61169.15045669 -59545.41164559 entropy T*S EENTRO = -0.01097149 eigenvalues EBANDS = -2595.50825196 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -395.49245983 eV energy without entropy = -395.48148834 energy(sigma->0) = -395.48880267 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14944 total energy-change (2. order) :-0.1458566E+01 (-0.3706759E-01) number of electron 674.0000008 magnetization 32.4845491 augmentation part 200.4679349 magnetization 21.9069928 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.933882 electrons x Angstroem Tr[quadrupol] -14388.947813 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.025515 eV added-field ion interaction 52.380065 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92292E+00 rms(broyden)= 0.92287E+00 rms(prec ) = 0.10151E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7553 3.6953 2.1905 1.4055 1.4055 1.0037 1.0037 0.3905 0.6976 0.6976 0.5258 0.5258 0.5656 0.4578 0.1047 0.3313 0.3313 0.2727 0.2495 0.1304 0.1995 0.2225 0.2100 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1406.00684234 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404311.83123590 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.22014412 PAW double counting = 61192.65502047 -59569.34844165 entropy T*S EENTRO = -0.01064249 eigenvalues EBANDS = -2587.03863352 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.95102574 eV energy without entropy = -396.94038325 energy(sigma->0) = -396.94747824 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15610 total energy-change (2. order) :-0.2301251E+01 (-0.7042352E-01) number of electron 674.0000008 magnetization 30.3480953 augmentation part 200.3463440 magnetization 20.4677248 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.809979 electrons x Angstroem Tr[quadrupol] -14389.831914 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.019194 eV added-field ion interaction 38.180462 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71916E+00 rms(broyden)= 0.71888E+00 rms(prec ) = 0.78516E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7642 4.1024 2.1508 1.4594 1.4594 1.0673 1.0673 0.7162 0.7162 0.3905 0.5273 0.5273 0.5369 0.5369 0.1047 0.3394 0.3394 0.2749 0.2749 0.2490 0.1304 0.2105 0.1984 0.1969 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1391.81356095 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404330.49331523 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.86831045 PAW double counting = 61216.21848975 -59593.39747094 entropy T*S EENTRO = -0.01486754 eigenvalues EBANDS = -2553.64290559 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.25227724 eV energy without entropy = -399.23740970 energy(sigma->0) = -399.24732139 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14692 total energy-change (2. order) :-0.1884969E+01 (-0.3502873E-01) number of electron 674.0000008 magnetization 30.3477611 augmentation part 200.1195588 magnetization 21.5416912 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.707799 electrons x Angstroem Tr[quadrupol] -14390.485398 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014656 eV added-field ion interaction 31.252133 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56966E+00 rms(broyden)= 0.56785E+00 rms(prec ) = 0.58184E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7321 4.0960 2.1502 1.4520 1.4520 1.0677 1.0677 0.3905 0.7160 0.7160 0.5272 0.5272 0.5352 0.5352 0.1047 0.3382 0.3382 0.2739 0.2739 0.2489 0.1304 0.2105 0.1985 0.1960 0.0256 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1384.88976869 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404339.28795013 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.02932720 PAW double counting = 61214.60598750 -59592.00827705 entropy T*S EENTRO = -0.02352659 eigenvalues EBANDS = -2537.73849700 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.13724649 eV energy without entropy = -401.11371990 energy(sigma->0) = -401.12940429 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10824 total energy-change (2. order) :-0.3306790E+00 (-0.1663870E-02) number of electron 674.0000008 magnetization 30.2014062 augmentation part 200.1184957 magnetization 21.3908106 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.707805 electrons x Angstroem Tr[quadrupol] -14390.501693 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014657 eV added-field ion interaction 31.252420 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56737E+00 rms(broyden)= 0.56729E+00 rms(prec ) = 0.58111E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7025 4.0866 2.1495 1.4513 1.4513 1.0665 1.0665 0.7150 0.7150 0.3905 0.5271 0.5271 0.5365 0.5365 0.3380 0.3380 0.1047 0.2737 0.2737 0.2490 0.1304 0.2105 0.1990 0.1939 0.0156 0.0156 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1384.89005571 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404339.28660533 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.68781271 PAW double counting = 61214.61123506 -59592.02036072 entropy T*S EENTRO = -0.02335386 eigenvalues EBANDS = -2537.72262993 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.46792546 eV energy without entropy = -401.44457160 energy(sigma->0) = -401.46014084 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10494 total energy-change (2. order) :-0.1745280E+00 (-0.4216773E-03) number of electron 674.0000008 magnetization 29.7830645 augmentation part 200.0939665 magnetization 21.0676677 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.695525 electrons x Angstroem Tr[quadrupol] -14390.614548 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014153 eV added-field ion interaction 30.710188 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57479E+00 rms(broyden)= 0.57476E+00 rms(prec ) = 0.58648E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7066 4.3422 2.1422 1.4781 1.4781 1.0504 1.0504 0.6988 0.6988 0.3906 0.5523 0.5523 0.5252 0.5252 0.3501 0.3501 0.1047 0.2925 0.2794 0.2495 0.2491 0.2110 0.2000 0.1304 0.1907 0.1907 0.0881 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1384.34832840 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404341.42248491 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.51923054 PAW double counting = 61213.25883089 -59590.63844021 entropy T*S EENTRO = -0.02365938 eigenvalues EBANDS = -2535.08017965 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.64245342 eV energy without entropy = -401.61879404 energy(sigma->0) = -401.63456696 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15268 total energy-change (2. order) :-0.1399588E+00 (-0.9736163E-02) number of electron 674.0000008 magnetization 28.3882952 augmentation part 200.1917735 magnetization 19.6646181 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.702796 electrons x Angstroem Tr[quadrupol] -14390.336247 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014450 eV added-field ion interaction 31.031261 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58143E+00 rms(broyden)= 0.58129E+00 rms(prec ) = 0.60025E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7132 4.5675 2.1893 1.4934 1.4934 1.0546 1.0546 0.7048 0.7048 0.3908 0.5636 0.5636 0.5087 0.5087 0.3917 0.3917 0.2677 0.2677 0.3244 0.3244 0.1047 0.2721 0.2493 0.2368 0.2109 0.2000 0.1304 0.0873 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1384.66910377 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404332.90447195 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.42076117 PAW double counting = 61214.25522707 -59591.77168530 entropy T*S EENTRO = -0.02472563 eigenvalues EBANDS = -2543.82254224 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.78241222 eV energy without entropy = -401.75768659 energy(sigma->0) = -401.77417034 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16864 total energy-change (2. order) : 0.1124985E+00 (-0.2983015E-01) number of electron 674.0000008 magnetization 27.0099634 augmentation part 200.3377487 magnetization 18.4059890 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.657472 electrons x Angstroem Tr[quadrupol] -14390.727856 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012646 eV added-field ion interaction 29.029991 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73124E+00 rms(broyden)= 0.73030E+00 rms(prec ) = 0.78030E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7208 4.7053 2.2424 1.5715 1.5715 1.0687 1.0687 0.3908 0.6841 0.6841 0.6789 0.6789 0.4660 0.4660 0.5041 0.5041 0.2579 0.2579 0.1047 0.3260 0.3260 0.1304 0.2712 0.2497 0.2001 0.2111 0.2369 0.2369 0.0874 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1382.66963713 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404337.19814473 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.94434027 PAW double counting = 61196.25197545 -59573.39515818 entropy T*S EENTRO = -0.02485078 eigenvalues EBANDS = -2538.31363376 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.66991372 eV energy without entropy = -401.64506294 energy(sigma->0) = -401.66163013 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16732 total energy-change (2. order) : 0.6965020E+00 (-0.2802974E-01) number of electron 674.0000008 magnetization 25.7939110 augmentation part 200.3944504 magnetization 17.5294058 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.612202 electrons x Angstroem Tr[quadrupol] -14391.209955 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010965 eV added-field ion interaction 27.031161 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83883E+00 rms(broyden)= 0.83861E+00 rms(prec ) = 0.89849E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7338 4.8329 2.2821 1.6722 1.6722 1.1285 1.1285 0.7817 0.7817 0.3908 0.6829 0.6829 0.5158 0.5158 0.4888 0.4888 0.2485 0.2485 0.3936 0.1047 0.3352 0.3086 0.1304 0.2715 0.2483 0.2472 0.2112 0.2013 0.1989 0.0874 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1380.67248907 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404342.91359962 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.06648764 PAW double counting = 61188.94106916 -59565.82879036 entropy T*S EENTRO = -0.02539684 eigenvalues EBANDS = -2531.28159167 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.97341173 eV energy without entropy = -400.94801489 energy(sigma->0) = -400.96494611 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16373 total energy-change (2. order) : 0.3293626E+00 (-0.2065739E-01) number of electron 674.0000008 magnetization 23.9836700 augmentation part 200.4792130 magnetization 16.0229590 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.576857 electrons x Angstroem Tr[quadrupol] -14391.685650 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009735 eV added-field ion interaction 25.470526 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98443E+00 rms(broyden)= 0.98426E+00 rms(prec ) = 0.10542E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7665 5.2707 2.3435 1.6946 1.6946 1.3478 1.3478 0.8522 0.8522 0.3908 0.7291 0.7291 0.5713 0.5713 0.5240 0.4680 0.4680 0.2480 0.2480 0.1047 0.3294 0.3294 0.3055 0.2750 0.1304 0.2492 0.2382 0.2110 0.2000 0.1831 0.0874 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1379.11308363 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404348.32793878 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.78318087 PAW double counting = 61190.51292626 -59567.33750780 entropy T*S EENTRO = -0.02693759 eigenvalues EBANDS = -2524.75677660 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.64404910 eV energy without entropy = -400.61711151 energy(sigma->0) = -400.63506990 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16969 total energy-change (2. order) :-0.1119393E+01 (-0.3883489E-01) number of electron 674.0000008 magnetization 23.3567686 augmentation part 200.5553768 magnetization 16.0081911 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.508749 electrons x Angstroem Tr[quadrupol] -14392.169622 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007572 eV added-field ion interaction 19.427453 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12020E+01 rms(broyden)= 0.12018E+01 rms(prec ) = 0.12796E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7742 5.4685 2.3794 1.7993 1.7993 1.3916 1.3916 0.8876 0.8876 0.7563 0.7563 0.3908 0.5817 0.5817 0.5197 0.4512 0.4512 0.2485 0.2485 0.3845 0.1047 0.3443 0.3139 0.1304 0.2898 0.2709 0.2493 0.2415 0.2110 0.2001 0.1832 0.0874 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.07217313 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404360.90798865 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.24914260 PAW double counting = 61170.55156400 -59547.14412773 entropy T*S EENTRO = -0.02936653 eigenvalues EBANDS = -2506.95076030 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.76344257 eV energy without entropy = -401.73407605 energy(sigma->0) = -401.75365373 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15575 total energy-change (2. order) :-0.7728722E+00 (-0.1231602E-01) number of electron 674.0000008 magnetization 23.2796441 augmentation part 200.5529412 magnetization 16.2313886 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.486431 electrons x Angstroem Tr[quadrupol] -14392.770604 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006922 eV added-field ion interaction 20.026515 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13117E+01 rms(broyden)= 0.13116E+01 rms(prec ) = 0.13939E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7700 5.4744 2.3947 1.8506 1.8506 1.4396 1.4396 0.9147 0.9147 0.7692 0.7692 0.3908 0.5893 0.5893 0.5159 0.4650 0.4650 0.2487 0.2487 0.3781 0.3781 0.1047 0.3133 0.3133 0.1304 0.2648 0.2648 0.2491 0.2323 0.2109 0.2000 0.1818 0.0874 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.67188508 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404371.05560653 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.80350261 PAW double counting = 61159.73398582 -59536.17585041 entropy T*S EENTRO = -0.02862542 eigenvalues EBANDS = -2497.88152677 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.53631473 eV energy without entropy = -402.50768930 energy(sigma->0) = -402.52677292 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11769 total energy-change (2. order) :-0.1771475E+00 (-0.1233690E-02) number of electron 674.0000008 magnetization 23.2833699 augmentation part 200.5469374 magnetization 16.3086735 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.481503 electrons x Angstroem Tr[quadrupol] -14392.937566 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006783 eV added-field ion interaction 19.823640 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13405E+01 rms(broyden)= 0.13405E+01 rms(prec ) = 0.14239E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7477 5.4689 2.3957 1.8491 1.8491 1.4452 1.4452 0.9150 0.9150 0.7690 0.7690 0.3908 0.5886 0.5886 0.5164 0.4640 0.4640 0.2487 0.2487 0.3757 0.3757 0.1047 0.3137 0.3137 0.2664 0.2664 0.2492 0.1304 0.2322 0.2109 0.2000 0.1817 0.0342 0.0874 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.46915027 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404374.86499877 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.68924617 PAW double counting = 61160.47091741 -59536.91640298 entropy T*S EENTRO = -0.02862776 eigenvalues EBANDS = -2493.92866747 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.71346223 eV energy without entropy = -402.68483447 energy(sigma->0) = -402.70391964 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11509 total energy-change (2. order) : 0.1454084E-01 (-0.8674005E-04) number of electron 674.0000008 magnetization 23.2901176 augmentation part 200.5471018 magnetization 16.3106998 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.481670 electrons x Angstroem Tr[quadrupol] -14392.930748 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006787 eV added-field ion interaction 19.830515 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13391E+01 rms(broyden)= 0.13391E+01 rms(prec ) = 0.14225E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7277 5.4695 2.3961 1.8496 1.8496 1.4443 1.4443 0.9152 0.9152 0.7692 0.7692 0.3908 0.5889 0.5889 0.5163 0.4645 0.4645 0.2487 0.2487 0.3762 0.3762 0.3138 0.3138 0.1047 0.2666 0.2666 0.2492 0.2323 0.2109 0.2000 0.1304 0.1817 0.0364 0.0637 0.0874 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.47602055 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404374.70964084 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.70195462 PAW double counting = 61160.41710289 -59536.86220943 entropy T*S EENTRO = -0.02861550 eigenvalues EBANDS = -2494.08945458 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.69892139 eV energy without entropy = -402.67030589 energy(sigma->0) = -402.68938289 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10730 total energy-change (2. order) : 0.1130768E-01 (-0.2158290E-04) number of electron 674.0000008 magnetization 23.0159293 augmentation part 200.5478729 magnetization 16.0290524 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.481821 electrons x Angstroem Tr[quadrupol] -14392.920249 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006792 eV added-field ion interaction 19.836719 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13370E+01 rms(broyden)= 0.13370E+01 rms(prec ) = 0.14204E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8079 6.1786 2.4285 1.8987 1.8987 1.5674 1.4187 1.4187 0.9995 0.9995 0.8288 0.8288 0.3908 0.6379 0.6379 0.5423 0.5423 0.5275 0.4626 0.4626 0.2486 0.2486 0.1047 0.3336 0.3336 0.1304 0.2955 0.2759 0.2490 0.2455 0.2455 0.2000 0.2110 0.2134 0.1826 0.0874 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.48222019 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404374.39256116 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.70934958 PAW double counting = 61160.17914286 -59536.62317305 entropy T*S EENTRO = -0.02860154 eigenvalues EBANDS = -2494.40991149 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.68761371 eV energy without entropy = -402.65901217 energy(sigma->0) = -402.67807986 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17918 total energy-change (2. order) : 0.1304961E+00 (-0.1667479E-01) number of electron 674.0000008 magnetization 22.6104473 augmentation part 200.5797484 magnetization 15.5535537 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.442279 electrons x Angstroem Tr[quadrupol] -14392.947615 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005723 eV added-field ion interaction 18.208767 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13374E+01 rms(broyden)= 0.13374E+01 rms(prec ) = 0.14151E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8482 7.3008 2.4675 2.3716 1.7674 1.7674 1.4712 1.4712 1.0537 1.0537 0.8360 0.8360 0.3908 0.6447 0.6447 0.5484 0.5484 0.5016 0.4522 0.4522 0.2486 0.2486 0.1047 0.3557 0.3557 0.3041 0.3041 0.1304 0.2655 0.2655 0.2495 0.2358 0.2110 0.2000 0.2065 0.1827 0.0874 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.85533714 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404368.94209137 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.57211634 PAW double counting = 61163.17028888 -59539.75157532 entropy T*S EENTRO = -0.02872321 eigenvalues EBANDS = -2497.82839100 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.55711765 eV energy without entropy = -402.52839444 energy(sigma->0) = -402.54754324 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17920 total energy-change (2. order) : 0.7948117E+00 (-0.3495545E-01) number of electron 674.0000008 magnetization 22.2737228 augmentation part 200.7167350 magnetization 15.6675075 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.398957 electrons x Angstroem Tr[quadrupol] -14392.857134 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004657 eV added-field ion interaction 16.425181 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14405E+01 rms(broyden)= 0.14390E+01 rms(prec ) = 0.15420E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8597 8.1050 2.9609 2.1854 1.5812 1.5812 1.6175 1.6175 1.0498 1.0498 0.8293 0.8293 0.3908 0.6170 0.6170 0.5543 0.5543 0.5467 0.4505 0.4505 0.2486 0.2486 0.3742 0.3742 0.1047 0.3085 0.3085 0.1304 0.2736 0.2736 0.2492 0.2246 0.2246 0.2109 0.2004 0.1978 0.1827 0.0874 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.07281746 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404360.99080823 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.85271717 PAW double counting = 61161.68307816 -59538.30626374 entropy T*S EENTRO = -0.02866917 eigenvalues EBANDS = -2503.44109850 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.76230595 eV energy without entropy = -401.73363678 energy(sigma->0) = -401.75274956 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17803 total energy-change (2. order) :-0.5542385E-02 (-0.8573346E-02) number of electron 674.0000008 magnetization 22.0399350 augmentation part 200.5614418 magnetization 16.4138451 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.369804 electrons x Angstroem Tr[quadrupol] -14392.965239 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004001 eV added-field ion interaction 15.224948 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12666E+01 rms(broyden)= 0.12647E+01 rms(prec ) = 0.13269E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8438 8.3349 2.6889 2.2126 1.6463 1.6463 1.5317 1.5317 1.0705 1.0705 0.8259 0.8259 0.3908 0.6300 0.6300 0.5707 0.5707 0.5401 0.4694 0.4694 0.2486 0.2486 0.4212 0.1533 0.3485 0.1047 0.3055 0.3055 0.2787 0.2787 0.1304 0.2492 0.2270 0.2270 0.2109 0.1998 0.2019 0.1827 0.0874 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.87323994 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404362.31489128 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.73388694 PAW double counting = 61166.23963215 -59542.85462007 entropy T*S EENTRO = -0.02819085 eigenvalues EBANDS = -2500.81282605 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.76784834 eV energy without entropy = -401.73965749 energy(sigma->0) = -401.75845139 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17489 total energy-change (2. order) :-0.3249952E+00 (-0.6469576E-02) number of electron 674.0000008 magnetization 21.6563240 augmentation part 200.5946150 magnetization 16.0439605 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.351217 electrons x Angstroem Tr[quadrupol] -14392.938408 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003609 eV added-field ion interaction 12.363913 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13516E+01 rms(broyden)= 0.13515E+01 rms(prec ) = 0.14150E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8325 8.5909 2.3402 2.2336 1.6111 1.6111 1.5301 1.5301 1.0752 1.0752 0.8188 0.8188 0.6396 0.6396 0.3908 0.4396 0.5854 0.5854 0.5488 0.4782 0.4782 0.2486 0.2486 0.4036 0.3607 0.1047 0.3088 0.3088 0.2826 0.2826 0.1304 0.2490 0.2329 0.2329 0.2109 0.1998 0.2011 0.1825 0.0874 0.1708 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.01259668 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404363.20689657 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.36922194 PAW double counting = 61168.35968798 -59545.13038311 entropy T*S EENTRO = -0.02734271 eigenvalues EBANDS = -2496.86564870 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.09284359 eV energy without entropy = -402.06550088 energy(sigma->0) = -402.08372935 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17588 total energy-change (2. order) :-0.3737914E+00 (-0.6002806E-02) number of electron 674.0000008 magnetization 21.4845435 augmentation part 200.4605607 magnetization 15.1408315 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.312828 electrons x Angstroem Tr[quadrupol] -14393.407782 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002863 eV added-field ion interaction 10.079138 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12584E+01 rms(broyden)= 0.12564E+01 rms(prec ) = 0.12984E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8209 8.7386 2.2053 2.2836 1.6070 1.6070 1.5128 1.5128 1.0778 1.0778 0.8034 0.8034 0.5880 0.3908 0.6530 0.6530 0.5895 0.5895 0.5275 0.4778 0.4778 0.2486 0.2486 0.4050 0.3742 0.3141 0.3141 0.1047 0.2902 0.2792 0.1304 0.2491 0.2321 0.2321 0.2109 0.2000 0.2045 0.1827 0.1751 0.1751 0.0874 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.72856723 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404372.57686739 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.90078008 PAW double counting = 61170.57083189 -59547.38946222 entropy T*S EENTRO = -0.03156624 eigenvalues EBANDS = -2485.06483924 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.46663499 eV energy without entropy = -402.43506875 energy(sigma->0) = -402.45611291 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15865 total energy-change (2. order) :-0.6060281E-01 (-0.1503870E-02) number of electron 674.0000008 magnetization 20.9802522 augmentation part 200.4988089 magnetization 14.7536040 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.293112 electrons x Angstroem Tr[quadrupol] -14393.461166 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002513 eV added-field ion interaction 7.694836 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13066E+01 rms(broyden)= 0.13066E+01 rms(prec ) = 0.13561E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8187 8.9204 2.2873 1.3475 1.3475 1.6152 1.6152 1.4952 1.4952 1.0598 1.0598 0.8114 0.8114 0.3908 0.6306 0.6306 0.6043 0.6043 0.5037 0.5037 0.5283 0.4429 0.4429 0.2486 0.2486 0.4038 0.1047 0.3533 0.3090 0.3090 0.1304 0.2709 0.2709 0.2490 0.2322 0.2322 0.2109 0.1998 0.2017 0.1825 0.1753 0.0874 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.34461504 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404373.34787652 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.87341738 PAW double counting = 61163.50415811 -59540.28000713 entropy T*S EENTRO = -0.03164515 eigenvalues EBANDS = -2481.98582043 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.52723780 eV energy without entropy = -402.49559265 energy(sigma->0) = -402.51668942 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17500 total energy-change (2. order) :-0.4229373E+00 (-0.2698275E-02) number of electron 674.0000008 magnetization 20.3222957 augmentation part 200.5773009 magnetization 14.0888361 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.268174 electrons x Angstroem Tr[quadrupol] -14393.790986 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002104 eV added-field ion interaction 6.240007 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14574E+01 rms(broyden)= 0.14572E+01 rms(prec ) = 0.15192E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8323 9.2528 2.2764 1.4641 1.4641 1.6866 1.6866 1.4548 1.4548 1.0653 1.0653 0.7645 0.7645 0.8265 0.8265 0.3908 0.6215 0.6215 0.5436 0.5436 0.5209 0.4711 0.4711 0.2486 0.2486 0.4236 0.3503 0.1047 0.3116 0.3116 0.3032 0.1304 0.2754 0.2493 0.2336 0.2319 0.2319 0.2110 0.2008 0.1991 0.1828 0.1828 0.0874 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.89019518 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404381.12276736 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.56979146 PAW double counting = 61156.93858351 -59533.76474454 entropy T*S EENTRO = -0.02602424 eigenvalues EBANDS = -2472.83112997 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.95017507 eV energy without entropy = -402.92415082 energy(sigma->0) = -402.94150032 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17374 total energy-change (2. order) :-0.3899673E+00 (-0.2535087E-02) number of electron 674.0000008 magnetization 19.8477570 augmentation part 200.5827440 magnetization 14.0032835 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.241469 electrons x Angstroem Tr[quadrupol] -14394.357793 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001706 eV added-field ion interaction 6.339086 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15489E+01 rms(broyden)= 0.15489E+01 rms(prec ) = 0.16108E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8381 9.5536 2.3035 1.5089 1.5089 1.6316 1.6316 1.5260 1.5260 1.0788 1.0788 0.8605 0.8605 0.8297 0.8297 0.3908 0.6371 0.6371 0.5658 0.5658 0.4819 0.4819 0.4990 0.2486 0.2486 0.4460 0.3508 0.1047 0.3047 0.3047 0.2975 0.2975 0.1304 0.2698 0.2698 0.2490 0.2332 0.2332 0.0874 0.2110 0.1997 0.2012 0.1824 0.1784 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.98967317 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404390.66908289 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.22314910 PAW double counting = 61153.13927575 -59530.07979674 entropy T*S EENTRO = -0.02474854 eigenvalues EBANDS = -2463.31453309 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.34014235 eV energy without entropy = -403.31539380 energy(sigma->0) = -403.33189283 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16404 total energy-change (2. order) :-0.3137111E+00 (-0.1319116E-02) number of electron 674.0000008 magnetization 19.3917107 augmentation part 200.5781993 magnetization 13.7953044 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.220381 electrons x Angstroem Tr[quadrupol] -14394.715877 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001421 eV added-field ion interaction 6.443009 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15897E+01 rms(broyden)= 0.15897E+01 rms(prec ) = 0.16497E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8462 9.7799 2.3077 1.5425 1.5425 1.6185 1.6185 1.5626 1.5626 1.0922 1.0922 0.9890 0.9890 0.8145 0.8145 0.3908 0.6741 0.6741 0.5887 0.5887 0.5027 0.4745 0.4745 0.2486 0.2486 0.4442 0.4142 0.4142 0.3452 0.1047 0.3108 0.3108 0.1304 0.2763 0.2763 0.2493 0.2381 0.2319 0.2319 0.0874 0.2110 0.1995 0.2011 0.1819 0.1813 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.09388093 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404398.41770449 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.98812672 PAW double counting = 61145.48783670 -59522.41387444 entropy T*S EENTRO = -0.02274014 eigenvalues EBANDS = -2455.76529967 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.65385349 eV energy without entropy = -403.63111336 energy(sigma->0) = -403.64627345 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17138 total energy-change (2. order) :-0.3625957E+00 (-0.2466845E-02) number of electron 674.0000008 magnetization 19.4827497 augmentation part 200.5805464 magnetization 14.1500698 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.200353 electrons x Angstroem Tr[quadrupol] -14395.050879 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001174 eV added-field ion interaction 5.857491 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16415E+01 rms(broyden)= 0.16415E+01 rms(prec ) = 0.17019E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7770 7.9649 1.8910 1.8910 1.9686 1.1159 1.1159 1.3091 1.3091 0.9668 0.9668 0.3096 0.7321 0.7321 0.7296 0.6589 0.6589 0.5068 0.5068 0.2144 0.2144 0.4740 0.4740 0.4225 0.0969 0.3543 0.3306 0.3306 0.1336 0.1336 0.3021 0.2704 0.2682 0.2451 0.2451 0.2381 0.1831 0.2112 0.2037 0.2037 0.1979 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.50860946 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404407.45354059 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.79351295 PAW double counting = 61136.41585504 -59513.28811325 entropy T*S EENTRO = -0.01970672 eigenvalues EBANDS = -2446.36898699 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.01644920 eV energy without entropy = -403.99674248 energy(sigma->0) = -404.00988029 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17914 total energy-change (2. order) :-0.6599888E+00 (-0.1278214E-01) number of electron 674.0000008 magnetization 19.4656101 augmentation part 200.6610128 magnetization 14.4691019 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.203757 electrons x Angstroem Tr[quadrupol] -14395.449466 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001215 eV added-field ion interaction 5.957006 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18329E+01 rms(broyden)= 0.18329E+01 rms(prec ) = 0.18955E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7657 7.9605 1.9682 1.7067 1.7067 1.1033 1.3200 1.3200 0.9450 0.9450 0.9512 0.9512 0.7010 0.7010 0.6719 0.6719 0.7230 0.6337 0.6337 0.0541 0.4912 0.4912 0.4308 0.1002 0.1002 0.3925 0.1531 0.1531 0.1273 0.3386 0.3386 0.3078 0.2666 0.2666 0.2712 0.2476 0.2476 0.1833 0.1971 0.2048 0.2048 0.2120 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.60808376 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404416.87436763 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.33465675 PAW double counting = 61167.58743144 -59545.16053611 entropy T*S EENTRO = -0.01308469 eigenvalues EBANDS = -2436.55454245 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.67643803 eV energy without entropy = -404.66335335 energy(sigma->0) = -404.67207647 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13299 total energy-change (2. order) :-0.5500114E-01 (-0.1650865E-03) number of electron 674.0000008 magnetization 19.1223736 augmentation part 200.6617664 magnetization 14.1358567 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.203170 electrons x Angstroem Tr[quadrupol] -14395.468928 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001208 eV added-field ion interaction 5.939838 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18381E+01 rms(broyden)= 0.18381E+01 rms(prec ) = 0.19007E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7941 8.0585 2.4555 2.4555 1.8037 1.2648 1.2648 0.6897 0.7836 0.7836 0.9699 0.9699 0.9245 0.9245 0.7646 0.7646 0.7040 0.6280 0.6280 0.2107 0.2107 0.4896 0.4896 0.4594 0.3252 0.3252 0.0966 0.3695 0.1411 0.1411 0.3345 0.3345 0.3105 0.2754 0.2663 0.2497 0.2497 0.2357 0.1827 0.1980 0.2059 0.2059 0.2090 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.59092282 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404417.52219939 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.29726695 PAW double counting = 61167.40711401 -59544.98643818 entropy T*S EENTRO = -0.01281248 eigenvalues EBANDS = -2435.90121381 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.73143918 eV energy without entropy = -404.71862669 energy(sigma->0) = -404.72716835 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17811 total energy-change (2. order) :-0.3252234E+00 (-0.1058770E-01) number of electron 674.0000008 magnetization 18.2492064 augmentation part 200.6891098 magnetization 13.5191560 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.204180 electrons x Angstroem Tr[quadrupol] -14395.566886 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001220 eV added-field ion interaction 5.969372 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19507E+01 rms(broyden)= 0.19507E+01 rms(prec ) = 0.20154E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8961 9.3185 3.9253 3.9253 1.6023 1.4367 1.4367 0.9531 0.9531 1.1225 1.1225 0.4472 0.8605 0.8605 0.8128 0.8128 0.7066 0.6207 0.6207 0.2223 0.2223 0.4820 0.4820 0.4873 0.4136 0.4136 0.0973 0.3765 0.1360 0.1360 0.3365 0.3365 0.3103 0.2937 0.2770 0.2659 0.2351 0.2351 0.2438 0.1831 0.1997 0.1997 0.2012 0.2099 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.62044526 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404425.29267516 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.27211069 PAW double counting = 61144.03629150 -59521.65200299 entropy T*S EENTRO = -0.00743823 eigenvalues EBANDS = -2428.42931454 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.05666257 eV energy without entropy = -405.04922434 energy(sigma->0) = -405.05418316 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17920 total energy-change (2. order) : 0.9588233E-03 (-0.7155536E-01) number of electron 674.0000008 magnetization 18.5099078 augmentation part 200.7128127 magnetization 14.3006805 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.183715 electrons x Angstroem Tr[quadrupol] -14396.022558 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000987 eV added-field ion interaction 6.467337 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23630E+01 rms(broyden)= 0.23629E+01 rms(prec ) = 0.24300E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9034 9.5362 4.2240 4.2240 1.6683 1.4350 1.4350 0.9048 0.9048 1.1361 1.1361 0.5420 0.8681 0.8681 0.7929 0.7929 0.7279 0.6255 0.6255 0.2210 0.2210 0.4557 0.4557 0.4717 0.4717 0.4802 0.3749 0.0969 0.3484 0.1389 0.1389 0.3252 0.3061 0.2808 0.2808 0.2785 0.2657 0.2299 0.2299 0.2457 0.1833 0.1954 0.1954 0.2031 0.2095 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.11864189 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404454.13813833 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.89556244 PAW double counting = 61098.10268526 -59475.74701792 entropy T*S EENTRO = 0.00436566 eigenvalues EBANDS = -2400.68772364 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.05570375 eV energy without entropy = -405.06006941 energy(sigma->0) = -405.05715897 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17584 total energy-change (2. order) : 0.4632681E+00 (-0.1015036E-01) number of electron 674.0000008 magnetization 18.7011286 augmentation part 200.7077611 magnetization 14.4932750 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.173605 electrons x Angstroem Tr[quadrupol] -14396.090595 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000882 eV added-field ion interaction 6.629422 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24578E+01 rms(broyden)= 0.24578E+01 rms(prec ) = 0.25225E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8500 7.2383 4.1858 4.1858 1.8154 0.9518 0.9518 1.1140 1.1140 1.1146 0.4346 0.8274 0.8274 0.6138 0.6138 0.4915 0.4915 0.1602 0.1602 0.5896 0.5323 0.5323 0.4807 0.3746 0.3746 0.3400 0.3400 0.1012 0.1257 0.3314 0.3104 0.2831 0.2697 0.2431 0.2431 0.2326 0.2326 0.1821 0.1832 0.2001 0.2073 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.28083311 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404458.60348369 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.28603675 PAW double counting = 61103.58093337 -59481.25665281 entropy T*S EENTRO = 0.00450950 eigenvalues EBANDS = -2396.28053279 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.59243567 eV energy without entropy = -404.59694516 energy(sigma->0) = -404.59393883 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17461 total energy-change (2. order) : 0.7239669E+00 (-0.1220571E-01) number of electron 674.0000008 magnetization 18.8645410 augmentation part 200.7013480 magnetization 14.7031715 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.168567 electrons x Angstroem Tr[quadrupol] -14396.361009 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000831 eV added-field ion interaction 6.939969 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25121E+01 rms(broyden)= 0.25121E+01 rms(prec ) = 0.25762E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8489 7.5125 4.1632 4.1632 1.8235 1.1277 1.1277 1.1464 1.1464 1.1446 0.4642 0.8275 0.8275 0.6078 0.6078 0.6197 0.2223 0.2223 0.5509 0.5509 0.4715 0.4715 0.0172 0.4707 0.1012 0.3747 0.3747 0.1945 0.1945 0.3424 0.2885 0.2885 0.1832 0.1920 0.2142 0.2142 0.2083 0.2439 0.2439 0.3028 0.2719 0.2861 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.59143034 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404462.80960794 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.69793246 PAW double counting = 61114.52106176 -59492.16637613 entropy T*S EENTRO = 0.00594729 eigenvalues EBANDS = -2392.10477744 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.86846876 eV energy without entropy = -403.87441605 energy(sigma->0) = -403.87045119 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14679 total energy-change (2. order) : 0.1482296E+00 (-0.6415567E-03) number of electron 674.0000008 magnetization 18.5030120 augmentation part 200.7047809 magnetization 14.3138246 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.170076 electrons x Angstroem Tr[quadrupol] -14396.319451 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000846 eV added-field ion interaction 7.002108 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25227E+01 rms(broyden)= 0.25227E+01 rms(prec ) = 0.25862E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8432 7.5997 3.9408 3.9408 1.7783 1.2703 1.2703 1.1264 1.1264 1.1178 0.4234 0.4234 0.8358 0.8358 0.6394 0.6394 0.6898 0.5560 0.5560 0.3983 0.3983 0.4407 0.4407 0.1808 0.1808 0.4076 0.3929 0.3929 0.1015 0.1131 0.3460 0.3066 0.2981 0.2718 0.2531 0.2531 0.2373 0.2373 0.2065 0.2065 0.1832 0.1902 0.2073 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.65355389 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404461.36940718 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.78469034 PAW double counting = 61117.90935686 -59495.55758576 entropy T*S EENTRO = 0.00545166 eigenvalues EBANDS = -2393.54221982 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.72023912 eV energy without entropy = -403.72569078 energy(sigma->0) = -403.72205634 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17696 total energy-change (2. order) :-0.8717251E+00 (-0.1737924E-01) number of electron 674.0000008 magnetization 17.9076809 augmentation part 200.6892246 magnetization 13.6922819 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.164922 electrons x Angstroem Tr[quadrupol] -14396.426554 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000796 eV added-field ion interaction 6.789877 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24299E+01 rms(broyden)= 0.24299E+01 rms(prec ) = 0.24955E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8530 8.1838 3.6728 3.6728 1.8552 1.7407 0.8473 1.1000 1.1000 0.7238 0.7238 1.0511 0.8928 0.8928 0.6693 0.6693 0.3958 0.3958 0.6687 0.1966 0.1966 0.5468 0.5468 0.4945 0.4945 0.5230 0.0874 0.1034 0.3719 0.3719 0.3463 0.3241 0.3241 0.1828 0.1862 0.1929 0.1983 0.2054 0.2356 0.2356 0.2647 0.2647 0.2810 0.2499 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.44137337 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404464.10926079 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.22831032 PAW double counting = 61110.47118597 -59488.13955333 entropy T*S EENTRO = 0.00404678 eigenvalues EBANDS = -2390.88398740 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.59196418 eV energy without entropy = -404.59601096 energy(sigma->0) = -404.59331311 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17910 total energy-change (2. order) :-0.7188080E+00 (-0.1905013E-01) number of electron 674.0000008 magnetization 17.0103495 augmentation part 200.6767929 magnetization 12.7774362 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.159805 electrons x Angstroem Tr[quadrupol] -14396.495657 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000747 eV added-field ion interaction 6.579210 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23912E+01 rms(broyden)= 0.23912E+01 rms(prec ) = 0.24584E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8910 8.4373 3.3203 3.6256 3.6256 1.0608 1.7285 1.1498 1.1498 0.6710 0.6710 0.9012 0.9012 0.9097 0.7148 0.7148 0.6598 0.6598 0.6917 0.1585 0.1585 0.5443 0.5443 0.5283 0.4712 0.4712 0.3716 0.3716 0.1057 0.1244 0.3458 0.3292 0.3292 0.2708 0.2708 0.2827 0.2625 0.2476 0.2324 0.2324 0.1774 0.1834 0.1932 0.2022 0.2022 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.23075498 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404467.96728745 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.77803380 PAW double counting = 61090.39562298 -59468.06661619 entropy T*S EENTRO = 0.00278552 eigenvalues EBANDS = -2387.07998668 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.31077214 eV energy without entropy = -405.31355767 energy(sigma->0) = -405.31170065 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17920 total energy-change (2. order) :-0.6068624E+00 (-0.2809489E-01) number of electron 674.0000008 magnetization 15.3063632 augmentation part 200.6629189 magnetization 11.1053758 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.152971 electrons x Angstroem Tr[quadrupol] -14396.956225 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000685 eV added-field ion interaction 6.297852 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24828E+01 rms(broyden)= 0.24828E+01 rms(prec ) = 0.25549E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8593 6.4690 3.2420 3.2420 2.4779 2.4779 1.5871 0.9515 0.9515 1.0367 1.0367 0.7894 0.7894 0.4411 0.4411 0.7063 0.7063 0.6750 0.2073 0.2073 0.4787 0.4787 0.4698 0.0850 0.0850 0.4013 0.4013 0.3444 0.3444 0.3285 0.2935 0.1909 0.1909 0.1833 0.1990 0.2066 0.2766 0.2287 0.2592 0.2431 0.2473 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.94946005 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404482.48468656 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.62477279 PAW double counting = 61062.85537363 -59440.48402646 entropy T*S EENTRO = 0.00258176 eigenvalues EBANDS = -2372.77703066 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.91763456 eV energy without entropy = -405.92021632 energy(sigma->0) = -405.91849514 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17920 total energy-change (2. order) :-0.4384691E+00 (-0.4299819E-01) number of electron 674.0000008 magnetization 15.4631542 augmentation part 200.8982873 magnetization 12.0047086 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.155054 electrons x Angstroem Tr[quadrupol] -14397.629768 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000703 eV added-field ion interaction 5.458368 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27729E+01 rms(broyden)= 0.27722E+01 rms(prec ) = 0.28940E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8361 6.3847 3.2521 3.2521 2.4573 2.4573 1.5866 0.9517 0.9517 0.9869 0.9869 0.7934 0.7934 0.4622 0.4622 0.7088 0.7088 0.6968 0.4712 0.4712 0.0622 0.0622 0.4640 0.2295 0.2295 0.4034 0.4034 0.0833 0.3353 0.3353 0.3336 0.1838 0.1838 0.2949 0.1833 0.1990 0.2055 0.2355 0.2355 0.2459 0.2592 0.2748 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.10995742 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404497.57917274 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.57895543 PAW double counting = 61020.24521390 -59397.81536539 entropy T*S EENTRO = 0.00515892 eigenvalues EBANDS = -2357.29677213 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.35610369 eV energy without entropy = -406.36126261 energy(sigma->0) = -406.35782333 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16186 total energy-change (2. order) :-0.1887753E+00 (-0.1231803E-02) number of electron 674.0000008 magnetization 15.2234524 augmentation part 200.8774576 magnetization 11.6996696 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.155063 electrons x Angstroem Tr[quadrupol] -14397.524341 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000703 eV added-field ion interaction 5.921356 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27389E+01 rms(broyden)= 0.27389E+01 rms(prec ) = 0.28570E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8381 6.4268 3.2312 3.2312 2.4750 2.4750 1.5529 0.9719 0.9719 1.0171 1.0171 0.6980 0.6980 0.7526 0.7526 0.6546 0.6546 0.6401 0.4491 0.4491 0.1654 0.1654 0.4649 0.4649 0.4790 0.0846 0.0846 0.3575 0.3575 0.3391 0.3218 0.2818 0.2818 0.1828 0.1889 0.1980 0.1980 0.2057 0.2748 0.2596 0.2394 0.2394 0.2457 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.57294518 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404494.91114920 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.30388902 PAW double counting = 61024.32147595 -59401.90005748 entropy T*S EENTRO = 0.00382022 eigenvalues EBANDS = -2360.33172357 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.54487900 eV energy without entropy = -406.54869922 energy(sigma->0) = -406.54615240 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17763 total energy-change (2. order) :-0.1718796E-02 (-0.5702809E-02) number of electron 674.0000008 magnetization 15.3948369 augmentation part 200.7815385 magnetization 11.5991112 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.142980 electrons x Angstroem Tr[quadrupol] -14397.476822 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000598 eV added-field ion interaction 5.886520 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27154E+01 rms(broyden)= 0.27153E+01 rms(prec ) = 0.28120E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8421 6.6338 3.0933 3.0933 2.4809 2.4809 1.5595 0.9436 0.9436 1.0043 1.0043 1.0909 1.0909 0.7631 0.7631 0.3928 0.3928 0.6455 0.6455 0.6232 0.1954 0.1954 0.4779 0.4779 0.4807 0.0882 0.0882 0.3655 0.3655 0.3524 0.3524 0.3361 0.2496 0.2496 0.1805 0.1836 0.1989 0.2084 0.2320 0.2320 0.2790 0.2712 0.2487 0.2577 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.53821465 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404491.99104535 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.27848083 PAW double counting = 61015.35586108 -59393.03016447 entropy T*S EENTRO = 0.00359832 eigenvalues EBANDS = -2363.09746375 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.54659779 eV energy without entropy = -406.55019611 energy(sigma->0) = -406.54779723 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17882 total energy-change (2. order) : 0.1672282E+00 (-0.5373655E-02) number of electron 674.0000008 magnetization 15.5086482 augmentation part 200.7614775 magnetization 11.5419834 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.142053 electrons x Angstroem Tr[quadrupol] -14396.819190 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000590 eV added-field ion interaction 5.848377 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25893E+01 rms(broyden)= 0.25893E+01 rms(prec ) = 0.26723E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8576 6.7971 3.1957 3.1957 2.6878 2.6878 1.4908 1.1234 1.1234 0.9843 0.9843 1.0756 1.0756 0.3878 0.3878 0.7621 0.7621 0.7298 0.7298 0.6738 0.4802 0.4802 0.4799 0.1755 0.1755 0.0945 0.0945 0.3845 0.3845 0.3723 0.3723 0.3369 0.1836 0.1909 0.1909 0.2094 0.2094 0.2084 0.2894 0.2832 0.2516 0.2516 0.2457 0.2690 0.2676 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.50007930 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404471.71957002 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.95201908 PAW double counting = 61032.29614133 -59410.06486437 entropy T*S EENTRO = 0.00267758 eigenvalues EBANDS = -2382.74177340 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.37936961 eV energy without entropy = -406.38204719 energy(sigma->0) = -406.38026214 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17525 total energy-change (2. order) : 0.1737490E+00 (-0.5906868E-02) number of electron 674.0000008 magnetization 15.2212786 augmentation part 200.8662633 magnetization 11.4199319 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.165310 electrons x Angstroem Tr[quadrupol] -14396.310531 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000799 eV added-field ion interaction 5.819435 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25979E+01 rms(broyden)= 0.25978E+01 rms(prec ) = 0.26940E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7712 4.1108 3.2267 3.2267 2.3042 1.3340 1.2211 1.2211 0.9824 0.9824 1.0255 1.0255 0.4561 0.9694 0.8198 0.6545 0.6545 0.4851 0.4851 0.4839 0.3851 0.3851 0.0963 0.0963 0.1394 0.1394 0.2814 0.2814 0.3422 0.3422 0.3352 0.1830 0.1917 0.2031 0.2031 0.2643 0.2643 0.2875 0.2513 0.2546 0.2546 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.47092792 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404459.46183047 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.82627227 PAW double counting = 61045.41663569 -59423.25800658 entropy T*S EENTRO = -0.00097178 eigenvalues EBANDS = -2394.59456852 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.20562058 eV energy without entropy = -406.20464880 energy(sigma->0) = -406.20529666 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17892 total energy-change (2. order) : 0.1043182E+00 (-0.2190392E-01) number of electron 674.0000008 magnetization 15.2305579 augmentation part 200.8063706 magnetization 11.8845060 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.179557 electrons x Angstroem Tr[quadrupol] -14396.355460 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000943 eV added-field ion interaction 5.785210 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26477E+01 rms(broyden)= 0.26474E+01 rms(prec ) = 0.27375E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7922 4.0955 3.0587 3.3497 3.3497 1.7184 1.2081 1.2081 1.0565 1.0565 0.9939 0.9939 1.0062 0.1967 0.8149 0.2546 0.2546 0.6320 0.6320 0.0241 0.5201 0.5201 0.3982 0.3982 0.4619 0.2788 0.2788 0.1111 0.3512 0.3512 0.3248 0.2729 0.2729 0.2864 0.1801 0.1837 0.2009 0.2009 0.2191 0.2506 0.2506 0.2620 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.43655931 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404459.94955017 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.96112841 PAW double counting = 61041.36947565 -59419.26710320 entropy T*S EENTRO = -0.00139285 eigenvalues EBANDS = -2394.04634037 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.10130233 eV energy without entropy = -406.09990948 energy(sigma->0) = -406.10083805 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15951 total energy-change (2. order) :-0.7624916E-01 (-0.1362165E-02) number of electron 674.0000008 magnetization 15.2435268 augmentation part 200.7429217 magnetization 12.0972140 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.185197 electrons x Angstroem Tr[quadrupol] -14396.300764 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001003 eV added-field ion interaction 5.966936 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26280E+01 rms(broyden)= 0.26279E+01 rms(prec ) = 0.27081E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7814 4.1803 3.0334 3.3436 3.3436 1.6592 1.2024 1.2024 1.0526 1.0526 0.9814 0.9814 1.0167 0.3739 0.8137 0.3482 0.3482 0.6320 0.6320 0.0271 0.0271 0.5131 0.5131 0.4049 0.4049 0.4668 0.1012 0.2883 0.2883 0.3411 0.3411 0.3280 0.1821 0.1852 0.1997 0.1997 0.2147 0.2729 0.2729 0.2872 0.2491 0.2491 0.2637 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.61822545 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404458.74979963 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.93987186 PAW double counting = 61041.75577505 -59419.65914202 entropy T*S EENTRO = -0.00032657 eigenvalues EBANDS = -2395.47807654 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.17755149 eV energy without entropy = -406.17722492 energy(sigma->0) = -406.17744263 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11952 total energy-change (2. order) :-0.2583777E-01 (-0.1090982E-03) number of electron 674.0000008 magnetization 15.2589019 augmentation part 200.7456953 magnetization 12.1001181 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.187417 electrons x Angstroem Tr[quadrupol] -14396.280005 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001028 eV added-field ion interaction 6.038472 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26325E+01 rms(broyden)= 0.26325E+01 rms(prec ) = 0.27131E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7875 4.4820 3.2439 3.3294 3.3294 1.6554 1.2033 1.2033 1.0597 1.0597 1.1020 1.0322 1.0322 0.4381 0.4381 0.2562 0.7783 0.6193 0.6193 0.0352 0.0352 0.5178 0.5178 0.4207 0.4207 0.4595 0.2803 0.2803 0.2087 0.2087 0.3388 0.3388 0.3271 0.1798 0.1835 0.1902 0.2105 0.2105 0.2790 0.2790 0.2863 0.2549 0.2549 0.2616 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.68973740 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404458.42388678 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.94203015 PAW double counting = 61041.74783634 -59419.65050470 entropy T*S EENTRO = -0.00053390 eigenvalues EBANDS = -2395.90398867 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.20338926 eV energy without entropy = -406.20285536 energy(sigma->0) = -406.20321129 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9998 total energy-change (2. order) :-0.3026091E-02 (-0.1263724E-04) number of electron 674.0000008 magnetization 15.3375347 augmentation part 200.7462750 magnetization 12.1739912 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.187935 electrons x Angstroem Tr[quadrupol] -14396.273867 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001033 eV added-field ion interaction 6.055149 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26329E+01 rms(broyden)= 0.26329E+01 rms(prec ) = 0.27135E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7915 4.4496 3.4482 3.3746 3.3746 1.6457 1.2223 1.2223 1.0653 1.0653 1.0571 1.0571 0.6236 0.6236 1.0297 0.2613 0.8212 0.6124 0.6124 0.0721 0.0721 0.5249 0.5249 0.4268 0.4268 0.4624 0.2776 0.2776 0.1371 0.1371 0.3447 0.3447 0.3282 0.1843 0.1843 0.2036 0.2036 0.2407 0.2407 0.2919 0.2919 0.2794 0.2649 0.2649 0.2516 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.70640786 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404458.36377505 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.94227491 PAW double counting = 61041.92936210 -59419.83246132 entropy T*S EENTRO = -0.00057607 eigenvalues EBANDS = -2395.98356867 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.20641535 eV energy without entropy = -406.20583928 energy(sigma->0) = -406.20622333 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16197 total energy-change (2. order) :-0.2904029E-01 (-0.5672872E-03) number of electron 674.0000008 magnetization 25.0180525 augmentation part 200.7817537 magnetization 21.7246941 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.195735 electrons x Angstroem Tr[quadrupol] -14396.237391 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001121 eV added-field ion interaction 6.306478 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26868E+01 rms(broyden)= 0.26868E+01 rms(prec ) = 0.27724E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6682 2.2530 2.2530 1.5444 1.5444 1.0620 1.0620 1.0434 1.0434 1.2753 1.2753 1.0875 1.0875 0.9715 0.8196 0.4772 0.4772 0.6168 0.6168 0.0127 0.5585 0.4804 0.4804 0.0589 0.4174 0.4174 0.3817 0.1735 0.2067 0.2067 0.3293 0.1840 0.1940 0.3031 0.3031 0.2665 0.2665 0.2450 0.2450 0.2743 0.2114 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.95764950 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404458.70316916 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.07883011 PAW double counting = 61040.19910063 -59418.09568765 entropy T*S EENTRO = -0.00221085 eigenvalues EBANDS = -2396.06588910 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.23545564 eV energy without entropy = -406.23324479 energy(sigma->0) = -406.23471869 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17920 total energy-change (2. order) : 0.3385489E+01 (-0.1055645E+01) number of electron 674.0000008 magnetization 24.6539565 augmentation part 200.3331333 magnetization 18.1437176 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.394478 electrons x Angstroem Tr[quadrupol] -14392.122405 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004553 eV added-field ion interaction 24.479666 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11877E+01 rms(broyden)= 0.11846E+01 rms(prec ) = 0.12135E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6556 2.1532 2.1532 1.1819 1.1819 1.4678 1.3966 1.3966 1.1405 1.1405 0.9686 0.9686 1.1198 1.1198 0.8105 0.4618 0.4618 0.6254 0.6254 0.0183 0.5602 0.4810 0.4810 0.0607 0.4365 0.4365 0.3822 0.2757 0.2757 0.1698 0.1830 0.2011 0.2011 0.1936 0.2178 0.2178 0.3292 0.2991 0.2991 0.2524 0.2586 0.2761 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1378.12740597 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404330.70144277 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.44295869 PAW double counting = 61228.26965348 -59606.87410898 entropy T*S EENTRO = -0.02775508 eigenvalues EBANDS = -2538.48259868 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.84996646 eV energy without entropy = -402.82221138 energy(sigma->0) = -402.84071477 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17920 total energy-change (2. order) :-0.1285979E+01 (-0.3347025E-01) number of electron 674.0000008 magnetization 24.5958411 augmentation part 200.2811592 magnetization 18.4962736 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.338911 electrons x Angstroem Tr[quadrupol] -14392.884984 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003360 eV added-field ion interaction 28.109689 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13608E+01 rms(broyden)= 0.13606E+01 rms(prec ) = 0.13880E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6493 2.2043 2.2043 1.3515 1.3515 1.4629 1.4047 1.4047 0.9505 0.9505 1.1048 1.1048 1.0232 1.0232 0.4800 0.4800 0.6832 0.6832 0.5912 0.5912 0.5241 0.5241 0.0261 0.0945 0.4144 0.3952 0.3952 0.2802 0.2802 0.1565 0.1565 0.1805 0.1947 0.1947 0.1930 0.3272 0.2536 0.2536 0.2556 0.2556 0.2968 0.2915 0.2776 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1381.75862106 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404338.63454466 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.87086762 PAW double counting = 61229.64512940 -59608.32511723 entropy T*S EENTRO = -0.02854651 eigenvalues EBANDS = -2533.81827642 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.13594586 eV energy without entropy = -404.10739935 energy(sigma->0) = -404.12643036 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 73) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16797 total energy-change (2. order) :-0.1116028E+00 (-0.8745557E-03) number of electron 674.0000008 magnetization 24.5580796 augmentation part 200.2762054 magnetization 18.4711106 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 0.337228 electrons x Angstroem Tr[quadrupol] -14392.857353 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003327 eV added-field ion interaction 29.982417 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13536E+01 rms(broyden)= 0.13536E+01 rms(prec ) = 0.13803E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6325 1.6509 1.6509 1.5435 1.5435 1.4356 1.4356 1.4506 0.9705 0.9705 1.0772 1.0772 1.0161 1.0161 0.4504 0.4504 0.4814 0.4814 0.6729 0.6462 0.6462 0.5588 0.5041 0.5041 0.0350 0.0918 0.4172 0.3842 0.3842 0.3263 0.2727 0.2727 0.1732 0.1846 0.1846 0.1898 0.1989 0.2247 0.2979 0.2847 0.2847 0.2455 0.2553 0.2553 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1383.63138245 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404338.70364309 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.74410339 PAW double counting = 61228.44871786 -59607.13757600 entropy T*S EENTRO = -0.02881557 eigenvalues EBANDS = -2535.59763857 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.24754864 eV energy without entropy = -404.21873307 energy(sigma->0) = -404.23794345 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 74) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17062 total energy-change (2. order) :-0.3549889E+00 (-0.2812137E-02) number of electron 674.0000008 magnetization 24.7487168 augmentation part 200.2839668 magnetization 18.5784340 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 0.347650 electrons x Angstroem Tr[quadrupol] -14393.015502 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003536 eV added-field ion interaction 31.946294 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12900E+01 rms(broyden)= 0.12900E+01 rms(prec ) = 0.13172E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6539 1.8487 1.8487 1.5867 1.5867 1.4689 1.4348 1.4348 0.7776 0.7776 0.9813 0.9813 1.0783 1.0783 1.0322 1.0322 0.4757 0.4757 0.6855 0.6447 0.6447 0.5905 0.5210 0.5210 0.0242 0.0709 0.4310 0.4033 0.4033 0.2708 0.2708 0.1736 0.1935 0.1935 0.1872 0.1872 0.3260 0.2212 0.2438 0.2438 0.2648 0.2843 0.2843 0.2955 0.2907 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1385.59505023 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404338.36538780 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.54057309 PAW double counting = 61226.06160363 -59604.74367361 entropy T*S EENTRO = -0.02741538 eigenvalues EBANDS = -2538.05920860 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.60253755 eV energy without entropy = -404.57512217 energy(sigma->0) = -404.59339909 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 75) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15351 total energy-change (2. order) : 0.1392807E+00 (-0.4541475E-03) number of electron 674.0000008 magnetization 23.4158487 augmentation part 200.3013706 magnetization 17.2105760 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 0.364571 electrons x Angstroem Tr[quadrupol] -14392.888364 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003888 eV added-field ion interaction 33.501191 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13056E+01 rms(broyden)= 0.13056E+01 rms(prec ) = 0.13320E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6458 1.7599 1.7599 1.2871 1.2871 1.4653 1.0022 1.0022 1.3009 1.3009 0.9103 0.9103 1.0489 1.0489 0.8461 0.7743 0.7743 0.5073 0.5073 0.0052 0.5492 0.5492 0.0604 0.4406 0.4406 0.4146 0.3699 0.1657 0.1960 0.1960 0.1895 0.2850 0.2850 0.3271 0.2809 0.2809 0.2428 0.2428 0.2667 0.2667 0.2836 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1387.14959465 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404334.11711670 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.67031085 PAW double counting = 61227.74691084 -59606.44338759 entropy T*S EENTRO = -0.02756721 eigenvalues EBANDS = -2543.83792262 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.46325688 eV energy without entropy = -404.43568967 energy(sigma->0) = -404.45406781 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 76) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17920 total energy-change (2. order) :-0.6178290E+00 (-0.2994123E-01) number of electron 674.0000008 magnetization 23.9851899 augmentation part 200.3164448 magnetization 17.9066505 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 0.394067 electrons x Angstroem Tr[quadrupol] -14393.258826 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004543 eV added-field ion interaction 36.211714 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11403E+01 rms(broyden)= 0.11402E+01 rms(prec ) = 0.11709E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6368 1.7655 1.7655 1.2791 1.2791 1.0075 1.0075 1.4653 1.3073 1.3073 0.9112 0.9112 1.0579 1.0579 0.8917 0.7715 0.7715 0.5067 0.5067 0.5384 0.5384 0.0179 0.4416 0.4416 0.0590 0.4160 0.3697 0.3382 0.2601 0.2601 0.1675 0.1900 0.2042 0.2042 0.2146 0.2146 0.2892 0.2892 0.2557 0.2876 0.2705 0.2705 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1389.85946339 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404329.92724388 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.93582550 PAW double counting = 61208.75839550 -59587.34627339 entropy T*S EENTRO = -0.02596061 eigenvalues EBANDS = -2550.73121330 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.08108590 eV energy without entropy = -405.05512529 energy(sigma->0) = -405.07243236 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 77) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17920 total energy-change (2. order) : 0.2065657E+00 (-0.1410134E-01) number of electron 674.0000008 magnetization 23.8214807 augmentation part 200.2885138 magnetization 17.6142105 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 0.364983 electrons x Angstroem Tr[quadrupol] -14392.967816 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003897 eV added-field ion interaction 33.539085 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12369E+01 rms(broyden)= 0.12369E+01 rms(prec ) = 0.12636E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6419 1.8952 1.8952 1.3567 1.3567 0.9976 0.9976 1.4159 1.2998 1.2998 1.1733 0.9037 0.9037 0.9605 0.9605 0.7687 0.7687 0.7045 0.4780 0.4780 0.0356 0.4981 0.4981 0.0596 0.4059 0.4059 0.3896 0.2617 0.2617 0.1621 0.3305 0.3305 0.1980 0.1980 0.1908 0.2102 0.3250 0.2426 0.2426 0.2880 0.2880 0.2618 0.2618 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1387.18747996 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404335.17027324 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.30886040 PAW double counting = 61217.02147966 -59595.62743522 entropy T*S EENTRO = -0.02612137 eigenvalues EBANDS = -2542.96443125 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.87452017 eV energy without entropy = -404.84839880 energy(sigma->0) = -404.86581304 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 78) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17920 total energy-change (2. order) : 0.6855959E+00 (-0.2701253E-01) number of electron 674.0000008 magnetization 23.7751862 augmentation part 200.1131426 magnetization 17.5518500 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 0.290116 electrons x Angstroem Tr[quadrupol] -14393.368039 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002462 eV added-field ion interaction 28.390578 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14224E+01 rms(broyden)= 0.14223E+01 rms(prec ) = 0.14697E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6418 1.9490 1.9490 1.3479 1.3479 1.0428 1.0428 1.4401 1.2920 1.2920 1.1726 0.9151 0.9151 0.9851 0.9851 0.7940 0.7940 0.7415 0.4578 0.4578 0.0045 0.4994 0.4994 0.4336 0.4336 0.0597 0.3960 0.3777 0.3777 0.2210 0.2210 0.3462 0.1666 0.1944 0.1944 0.1801 0.1893 0.2479 0.2479 0.2903 0.2903 0.2569 0.2800 0.2680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1382.04040810 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404349.42217363 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.66378447 PAW double counting = 61222.83464872 -59601.45626995 entropy T*S EENTRO = -0.02993098 eigenvalues EBANDS = -2523.21531187 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.18892425 eV energy without entropy = -404.15899327 energy(sigma->0) = -404.17894725 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 79) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17341 total energy-change (2. order) :-0.4164444E-01 (-0.1848253E-02) number of electron 674.0000008 magnetization 23.7406560 augmentation part 200.1638280 magnetization 17.5194475 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 0.306377 electrons x Angstroem Tr[quadrupol] -14393.091119 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002746 eV added-field ion interaction 29.067809 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13663E+01 rms(broyden)= 0.13663E+01 rms(prec ) = 0.14096E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6568 2.0825 2.0825 1.7728 1.4151 1.4151 1.0707 1.0707 1.4120 1.1872 1.1872 1.0226 1.0226 0.8705 0.8705 0.7813 0.7813 0.7880 0.4768 0.4768 0.0040 0.5464 0.5464 0.4605 0.4605 0.0594 0.3960 0.3960 0.2342 0.2342 0.3698 0.3449 0.1588 0.1945 0.1945 0.1876 0.1876 0.2429 0.2429 0.2524 0.2829 0.2829 0.2776 0.2776 0.2805 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1382.71735540 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404346.84151144 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.72348981 PAW double counting = 61217.82146642 -59596.44475578 entropy T*S EENTRO = -0.03070930 eigenvalues EBANDS = -2526.57182469 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.23056868 eV energy without entropy = -404.19985939 energy(sigma->0) = -404.22033225 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 80) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14138 total energy-change (2. order) : 0.8858319E-02 (-0.3585616E-03) number of electron 674.0000008 magnetization 21.6256295 augmentation part 200.1509591 magnetization 15.4079866 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 0.303959 electrons x Angstroem Tr[quadrupol] -14393.081508 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002703 eV added-field ion interaction 28.838325 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13934E+01 rms(broyden)= 0.13934E+01 rms(prec ) = 0.14377E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6611 1.8539 1.8539 2.0260 1.2432 1.2432 1.3599 1.3599 1.3015 1.0538 1.0538 0.9566 0.9566 0.9334 0.6719 0.6719 0.6677 0.6677 0.0113 0.4818 0.4818 0.0506 0.4975 0.4975 0.3853 0.3853 0.2056 0.2056 0.3705 0.1675 0.1828 0.2010 0.2066 0.3268 0.3268 0.2451 0.2451 0.2830 0.2830 0.2581 0.2692 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1382.48791478 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404347.26026944 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.71798605 PAW double counting = 61217.64310165 -59596.26461114 entropy T*S EENTRO = -0.03080016 eigenvalues EBANDS = -2525.91095300 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.22171037 eV energy without entropy = -404.19091020 energy(sigma->0) = -404.21144365 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 81) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17920 total energy-change (2. order) :-0.5832743E+00 (-0.4686547E-01) number of electron 674.0000008 magnetization 21.3762524 augmentation part 200.0122473 magnetization 15.6649426 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 0.247529 electrons x Angstroem Tr[quadrupol] -14394.699210 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001793 eV added-field ion interaction 23.484514 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12522E+01 rms(broyden)= 0.12520E+01 rms(prec ) = 0.12731E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6552 1.9386 1.9386 2.0259 1.2126 1.2126 1.4173 1.4173 1.2638 1.0863 1.0863 0.9266 0.9266 0.9567 0.6847 0.6847 0.6514 0.6514 0.4968 0.4968 0.0145 0.4928 0.4928 0.0479 0.3890 0.3890 0.1821 0.1821 0.3712 0.1700 0.1762 0.2003 0.2003 0.1950 0.3322 0.3322 0.2611 0.2611 0.2870 0.2870 0.2565 0.2694 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1377.13501360 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404366.26608444 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.56810898 PAW double counting = 61182.74912123 -59561.17821412 entropy T*S EENTRO = -0.02583693 eigenvalues EBANDS = -2501.18301393 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.80498471 eV energy without entropy = -404.77914778 energy(sigma->0) = -404.79637240 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 82) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17920 total energy-change (2. order) : 0.8275663E+00 (-0.1336818E-01) number of electron 674.0000008 magnetization 21.2571906 augmentation part 199.9623410 magnetization 15.4458096 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 0.246838 electrons x Angstroem Tr[quadrupol] -14393.958245 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001783 eV added-field ion interaction 23.418919 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12324E+01 rms(broyden)= 0.12323E+01 rms(prec ) = 0.12626E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6404 1.8858 1.8858 1.9994 1.2325 1.2325 1.4241 1.4241 1.2634 1.1142 1.1142 0.9818 0.9018 0.9018 0.6737 0.6737 0.6922 0.5054 0.5054 0.0236 0.0015 0.5535 0.5192 0.5192 0.0513 0.3979 0.3979 0.1885 0.1885 0.3710 0.3493 0.1742 0.1712 0.2076 0.2076 0.1956 0.3238 0.2661 0.2661 0.2905 0.2905 0.2586 0.2703 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1377.06942875 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404355.69080461 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.17314572 PAW double counting = 61171.77761077 -59550.34789605 entropy T*S EENTRO = -0.02338273 eigenvalues EBANDS = -2511.33144118 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.97741844 eV energy without entropy = -403.95403571 energy(sigma->0) = -403.96962420 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 83) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17073 total energy-change (2. order) :-0.1232723E+00 (-0.9872159E-03) number of electron 674.0000008 magnetization 21.2341882 augmentation part 199.9680162 magnetization 15.4354139 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 0.254925 electrons x Angstroem Tr[quadrupol] -14393.910074 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001901 eV added-field ion interaction 24.186203 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12152E+01 rms(broyden)= 0.12152E+01 rms(prec ) = 0.12442E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6365 1.9333 1.9333 1.9913 1.2086 1.2086 1.4307 1.4307 1.2583 1.1557 1.1557 0.9478 0.9478 0.9210 0.1389 0.5819 0.5819 0.6756 0.6038 0.6038 0.0432 0.6065 0.4982 0.4982 0.0360 0.4018 0.4018 0.1735 0.1735 0.3709 0.3544 0.1707 0.1707 0.1715 0.2112 0.2112 0.1956 0.3261 0.2686 0.2686 0.2968 0.2587 0.2838 0.2694 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1377.83659443 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404355.10809308 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.11329055 PAW double counting = 61166.95465445 -59545.52006701 entropy T*S EENTRO = -0.02432837 eigenvalues EBANDS = -2512.74866262 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.10069076 eV energy without entropy = -404.07636239 energy(sigma->0) = -404.09258130 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 84) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17015 total energy-change (2. order) : 0.6656391E-01 (-0.1248969E-02) number of electron 674.0000008 magnetization 21.0216535 augmentation part 199.9217896 magnetization 15.2401294 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 0.216106 electrons x Angstroem Tr[quadrupol] -14394.127421 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001366 eV added-field ion interaction 20.503219 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12489E+01 rms(broyden)= 0.12488E+01 rms(prec ) = 0.12850E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6514 1.8569 1.8569 2.0223 1.7720 1.7720 1.1469 1.1469 1.2111 1.2111 1.1022 1.1022 0.9291 0.9291 0.4657 0.4657 0.5509 0.5509 0.6927 0.5978 0.5978 0.6090 0.0122 0.4919 0.4919 0.0521 0.3999 0.3999 0.3710 0.1379 0.2124 0.2124 0.3479 0.1714 0.1839 0.1986 0.2145 0.2145 0.3196 0.2652 0.2652 0.2978 0.2587 0.2830 0.2698 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.15414495 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404362.72358678 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.12662162 PAW double counting = 61175.15389233 -59553.69872727 entropy T*S EENTRO = -0.02342334 eigenvalues EBANDS = -2501.41896925 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.03412685 eV energy without entropy = -404.01070351 energy(sigma->0) = -404.02631907 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 85) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17671 total energy-change (2. order) :-0.1132669E+00 (-0.4941903E-02) number of electron 674.0000008 magnetization 23.6039403 augmentation part 199.9828777 magnetization 17.8453519 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 0.257550 electrons x Angstroem Tr[quadrupol] -14393.833945 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001941 eV added-field ion interaction 24.435236 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11843E+01 rms(broyden)= 0.11843E+01 rms(prec ) = 0.12169E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6298 2.0734 2.0734 1.8533 1.5498 1.2071 1.2071 0.8185 0.8185 1.0386 0.8863 0.8059 0.8059 0.5983 0.5983 0.6670 0.6670 0.7768 0.6794 0.5020 0.5020 0.4973 0.0502 0.0874 0.0874 0.3119 0.3119 0.3895 0.3513 0.1726 0.1853 0.2007 0.2007 0.3092 0.3092 0.3055 0.2626 0.2626 0.2730 0.2468 0.2468 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1378.08558845 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404354.33759926 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.10093642 PAW double counting = 61154.74154015 -59533.32768643 entropy T*S EENTRO = -0.02549500 eigenvalues EBANDS = -2513.78059893 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.14739371 eV energy without entropy = -404.12189871 energy(sigma->0) = -404.13889537 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 86) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17920 total energy-change (2. order) :-0.3446544E-01 (-0.6701102E-01) number of electron 674.0000008 magnetization 24.2133369 augmentation part 199.8001151 magnetization 17.9041721 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 0.298838 electrons x Angstroem Tr[quadrupol] -14392.756038 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002613 eV added-field ion interaction 30.135782 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12175E+01 rms(broyden)= 0.12159E+01 rms(prec ) = 0.13380E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6242 2.0677 2.0677 1.8573 1.5490 1.2014 1.2014 0.7812 0.7812 1.1010 0.7059 0.7059 0.5609 0.5609 0.8105 0.8105 0.7808 0.7808 0.7174 0.6391 0.4723 0.4723 0.3523 0.3523 0.0578 0.1124 0.1124 0.3859 0.3675 0.1724 0.3218 0.1858 0.1970 0.2184 0.2184 0.2477 0.2477 0.3044 0.2972 0.2758 0.2758 0.2650 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1383.78546154 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404345.34531192 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.92248245 PAW double counting = 61140.66631984 -59519.04431106 entropy T*S EENTRO = -0.02970033 eigenvalues EBANDS = -2529.53272056 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.18185915 eV energy without entropy = -404.15215882 energy(sigma->0) = -404.17195904 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 87) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17918 total energy-change (2. order) :-0.1081919E+00 (-0.2226646E-01) number of electron 674.0000008 magnetization 24.9161307 augmentation part 199.8489835 magnetization 18.2938435 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.264108 electrons x Angstroem Tr[quadrupol] -14391.596262 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002041 eV added-field ion interaction 17.177464 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10901E+01 rms(broyden)= 0.10898E+01 rms(prec ) = 0.12139E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6212 2.0334 2.0334 1.8623 1.5676 1.1940 1.1940 0.7804 0.7804 0.5154 0.5154 1.0730 0.7661 0.7661 0.8805 0.8805 0.7695 0.7695 0.7706 0.6686 0.3878 0.3878 0.4208 0.4208 0.0667 0.1270 0.1270 0.4134 0.3960 0.3654 0.1739 0.1881 0.1993 0.1993 0.1969 0.2457 0.2457 0.2845 0.2845 0.3048 0.3048 0.2646 0.2668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.82771544 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404337.18087324 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.01490302 PAW double counting = 61137.14344416 -59515.55102902 entropy T*S EENTRO = -0.03253042 eigenvalues EBANDS = -2524.90760188 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.29005105 eV energy without entropy = -404.25752063 energy(sigma->0) = -404.27920757 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 88) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17920 total energy-change (2. order) : 0.2181556E+00 (-0.2482750E-01) number of electron 674.0000008 magnetization 24.8353830 augmentation part 199.9900492 magnetization 17.9918198 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.371377 electrons x Angstroem Tr[quadrupol] -14390.849219 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004035 eV added-field ion interaction 17.505845 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90393E+00 rms(broyden)= 0.90377E+00 rms(prec ) = 0.97235E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6271 2.1869 2.1869 1.8869 1.5370 1.1466 1.1466 0.6058 0.6058 0.9616 0.9616 0.7870 0.7870 1.0257 0.6933 0.6933 0.7801 0.7801 0.8008 0.6399 0.5153 0.5153 0.0666 0.1200 0.1200 0.3497 0.3497 0.4123 0.3864 0.3864 0.3657 0.3117 0.3117 0.1745 0.1858 0.1946 0.1962 0.1962 0.3039 0.2440 0.2440 0.2689 0.2689 0.2663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.15410213 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404322.31140079 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.34718337 PAW double counting = 61106.70285748 -59485.14383448 entropy T*S EENTRO = -0.02671795 eigenvalues EBANDS = -2540.19000612 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.07189547 eV energy without entropy = -404.04517752 energy(sigma->0) = -404.06298948 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 89) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17920 total energy-change (2. order) :-0.6593220E-02 (-0.1816922E-01) number of electron 674.0000008 magnetization 24.8261558 augmentation part 200.0232026 magnetization 17.8802705 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.473565 electrons x Angstroem Tr[quadrupol] -14390.833380 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006561 eV added-field ion interaction 33.626260 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98589E+00 rms(broyden)= 0.98564E+00 rms(prec ) = 0.10281E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6290 2.2261 2.2261 1.8799 1.5378 1.1463 1.1463 1.1438 1.1438 0.6961 0.6961 1.0193 0.8403 0.8403 0.8033 0.8033 0.7557 0.5228 0.5228 0.5278 0.5278 0.5918 0.0157 0.0756 0.4715 0.3920 0.3920 0.4205 0.1112 0.3953 0.3683 0.1680 0.2109 0.2109 0.1917 0.1917 0.1947 0.3360 0.2532 0.2532 0.3060 0.3060 0.2691 0.2691 0.2746 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1387.27199168 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404313.30685314 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.55691625 PAW double counting = 61044.48760354 -59422.90647835 entropy T*S EENTRO = -0.02579351 eigenvalues EBANDS = -2565.55179604 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.07848869 eV energy without entropy = -404.05269517 energy(sigma->0) = -404.06989085 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 90) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16548 total energy-change (2. order) : 0.1268983E+00 (-0.8491656E-03) number of electron 674.0000008 magnetization 23.1195822 augmentation part 200.0550885 magnetization 16.1941754 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.509293 electrons x Angstroem Tr[quadrupol] -14390.888837 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007588 eV added-field ion interaction 42.241439 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10125E+01 rms(broyden)= 0.10124E+01 rms(prec ) = 0.10531E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6186 1.9970 1.9970 1.8125 1.3362 1.3362 1.1073 1.1073 1.1840 0.6490 0.6490 0.9660 0.6639 0.6639 0.7505 0.7505 0.7463 0.6730 0.6730 0.4399 0.4399 0.1162 0.1162 0.0482 0.4089 0.3870 0.3593 0.3389 0.3389 0.3052 0.2950 0.2778 0.2234 0.2234 0.2385 0.2313 0.1718 0.1718 0.1784 0.1784 0.1917 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1395.88614276 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404310.24943977 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.73389921 PAW double counting = 61036.69192047 -59415.11027020 entropy T*S EENTRO = -0.02591102 eigenvalues EBANDS = -2577.27385271 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.95159036 eV energy without entropy = -403.92567934 energy(sigma->0) = -403.94295336 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 91) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17920 total energy-change (2. order) :-0.1812297E+01 (-0.1059013E+00) number of electron 674.0000008 magnetization 22.8584307 augmentation part 200.3955179 magnetization 17.1856008 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 0.593663 electrons x Angstroem Tr[quadrupol] -14391.587690 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010311 eV added-field ion interaction 52.781671 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15774E+01 rms(broyden)= 0.15759E+01 rms(prec ) = 0.16686E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6123 1.9284 1.9284 1.7982 1.2838 1.2838 1.2185 1.2185 1.1565 0.6218 0.6218 0.9236 0.6909 0.6909 0.8143 0.7198 0.7198 0.7435 0.6102 0.4778 0.4778 0.5053 0.1090 0.1090 0.0463 0.3900 0.3682 0.3682 0.2910 0.2910 0.3148 0.2316 0.2316 0.1715 0.1715 0.1778 0.1778 0.1930 0.2801 0.2801 0.2514 0.2176 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1406.42365252 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404319.30278041 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.87304362 PAW double counting = 60950.01686294 -59328.10476493 entropy T*S EENTRO = -0.03497602 eigenvalues EBANDS = -2580.03084609 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.76388747 eV energy without entropy = -405.72891146 energy(sigma->0) = -405.75222880 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 92) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17919 total energy-change (2. order) : 0.9148559E+00 (-0.7667374E-01) number of electron 674.0000008 magnetization 22.7543195 augmentation part 200.3107030 magnetization 17.0437911 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 0.586410 electrons x Angstroem Tr[quadrupol] -14391.748902 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010060 eV added-field ion interaction 53.886479 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14051E+01 rms(broyden)= 0.14043E+01 rms(prec ) = 0.14673E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5989 1.7984 1.7984 1.8211 1.2554 1.2554 1.2129 1.2129 1.1575 0.6329 0.6329 0.9125 0.9125 0.7185 0.7185 0.7077 0.7077 0.7359 0.6093 0.4841 0.4841 0.0270 0.1066 0.1066 0.4725 0.1984 0.1984 0.3894 0.3521 0.3521 0.2977 0.2977 0.2497 0.2497 0.1708 0.1708 0.1938 0.1997 0.1997 0.3213 0.2999 0.2522 0.2780 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1407.52871077 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404319.95353391 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.49117946 PAW double counting = 60939.86292476 -59317.97274860 entropy T*S EENTRO = -0.03157598 eigenvalues EBANDS = -2580.16990898 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.84903158 eV energy without entropy = -404.81745560 energy(sigma->0) = -404.83850625 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 93) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17462 total energy-change (2. order) : 0.1773340E+00 (-0.1270159E-01) number of electron 674.0000008 magnetization 22.8618544 augmentation part 200.3230948 magnetization 17.2153684 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 0.586059 electrons x Angstroem Tr[quadrupol] -14391.727972 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010048 eV added-field ion interaction 53.854214 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14227E+01 rms(broyden)= 0.14226E+01 rms(prec ) = 0.14857E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5856 1.7608 1.7608 1.8211 1.2881 1.2881 1.1770 1.1770 1.1576 0.6319 0.6319 0.9162 0.9162 0.7114 0.7114 0.6925 0.6925 0.7392 0.6095 0.5041 0.5041 0.1407 0.1407 0.0741 0.0741 0.4617 0.0851 0.3941 0.3696 0.3696 0.2735 0.2735 0.2645 0.2645 0.1765 0.1765 0.2134 0.2134 0.1877 0.1938 0.3170 0.2983 0.2469 0.2793 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1407.49645801 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404319.36746910 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.65880318 PAW double counting = 60933.55609622 -59311.67918578 entropy T*S EENTRO = -0.03075080 eigenvalues EBANDS = -2580.70157022 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.67169760 eV energy without entropy = -404.64094680 energy(sigma->0) = -404.66144733 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 94) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17511 total energy-change (2. order) :-0.1938922E+00 (-0.3361186E-01) number of electron 674.0000008 magnetization 22.6884950 augmentation part 200.2947482 magnetization 16.9438868 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 0.581450 electrons x Angstroem Tr[quadrupol] -14391.717721 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009891 eV added-field ion interaction 53.430706 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13741E+01 rms(broyden)= 0.13741E+01 rms(prec ) = 0.14331E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6035 1.9890 1.9890 1.8272 1.3018 1.3018 0.5596 1.1678 1.1678 1.1639 0.6072 0.6072 0.9096 0.8905 0.7479 0.7479 0.6495 0.6495 0.7568 0.5734 0.5019 0.5019 0.0126 0.4937 0.1191 0.1191 0.3804 0.3804 0.3891 0.3689 0.3689 0.2993 0.2993 0.3129 0.3129 0.1517 0.2169 0.2169 0.1728 0.1821 0.1821 0.1939 0.2292 0.2624 0.2801 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1407.07310741 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404318.68005133 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.47467596 PAW double counting = 60941.90757124 -59320.02669985 entropy T*S EENTRO = -0.03147397 eigenvalues EBANDS = -2580.97864019 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.86558983 eV energy without entropy = -404.83411586 energy(sigma->0) = -404.85509851 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 95) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17920 total energy-change (2. order) :-0.2516162E+00 (-0.1451582E+00) number of electron 674.0000008 magnetization 22.7182719 augmentation part 200.2206428 magnetization 17.0306636 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 0.481326 electrons x Angstroem Tr[quadrupol] -14392.027828 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006778 eV added-field ion interaction 44.230097 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12204E+01 rms(broyden)= 0.12201E+01 rms(prec ) = 0.12580E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5847 2.0251 1.0687 1.3418 1.3418 0.6735 0.6735 1.2892 1.1202 1.1163 1.1163 0.8205 0.8205 0.8221 0.7223 0.7223 0.6851 0.6851 0.5463 0.5463 0.5835 0.0165 0.1127 0.1127 0.4053 0.4053 0.3691 0.2805 0.2805 0.3176 0.3176 0.1275 0.2368 0.2368 0.2681 0.1680 0.1680 0.2455 0.2112 0.1987 0.1897 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1397.87561174 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404323.83165796 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.71352810 PAW double counting = 60989.52287607 -59367.58671654 entropy T*S EENTRO = -0.03142814 eigenvalues EBANDS = -2566.17534021 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.11720605 eV energy without entropy = -405.08577791 energy(sigma->0) = -405.10673000 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 96) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17920 total energy-change (2. order) :-0.1024991E+01 (-0.2613857E+00) number of electron 674.0000008 magnetization 21.9837648 augmentation part 199.9224167 magnetization 16.4927069 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 0.211411 electrons x Angstroem Tr[quadrupol] -14394.310910 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001308 eV added-field ion interaction 19.427020 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10066E+01 rms(broyden)= 0.10041E+01 rms(prec ) = 0.10261E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5764 1.9462 0.7494 1.3476 1.3476 1.4854 0.6687 0.6687 0.8791 0.8791 1.1530 1.0927 1.0927 0.8126 0.8126 0.8235 0.5239 0.5239 0.6033 0.6033 0.0537 0.5805 0.0498 0.0498 0.4230 0.4230 0.3818 0.3818 0.1180 0.3534 0.2473 0.2473 0.2981 0.2981 0.1717 0.1717 0.1972 0.1972 0.1985 0.2693 0.2542 0.2542 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.07800516 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404362.52431554 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.96900723 PAW double counting = 61206.21658272 -59584.08352476 entropy T*S EENTRO = -0.03250717 eigenvalues EBANDS = -2502.16136585 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.14219733 eV energy without entropy = -406.10969016 energy(sigma->0) = -406.13136161 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 97) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17920 total energy-change (2. order) :-0.6542688E+00 (-0.4346253E-01) number of electron 674.0000008 magnetization 22.0600059 augmentation part 199.6872306 magnetization 16.2658798 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 0.077617 electrons x Angstroem Tr[quadrupol] -14395.426895 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000176 eV added-field ion interaction 7.132396 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10501E+01 rms(broyden)= 0.10497E+01 rms(prec ) = 0.11163E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5808 1.8233 1.8233 1.3632 1.3632 1.2068 0.9361 0.9361 1.0875 1.0875 0.5216 0.5216 0.6174 0.6174 0.8364 0.8364 0.8172 0.6105 0.6105 0.5607 0.4232 0.4232 0.4616 0.4616 0.0625 0.0625 0.3914 0.3914 0.1052 0.3538 0.3247 0.2942 0.2942 0.2890 0.1874 0.1874 0.2650 0.2427 0.2427 0.2037 0.2037 0.1726 0.1736 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.78451246 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404390.04283288 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.79465917 PAW double counting = 61269.42326202 -59647.34410915 entropy T*S EENTRO = -0.03048893 eigenvalues EBANDS = -2462.77738974 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.79646616 eV energy without entropy = -406.76597723 energy(sigma->0) = -406.78630318 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 98) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17920 total energy-change (2. order) : 0.1061834E+00 (-0.3725094E-01) number of electron 674.0000008 magnetization 22.0195927 augmentation part 199.4716142 magnetization 16.3547321 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 0.024897 electrons x Angstroem Tr[quadrupol] -14395.798164 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000018 eV added-field ion interaction 2.362165 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11666E+01 rms(broyden)= 0.11660E+01 rms(prec ) = 0.12789E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5695 1.7943 1.7943 1.4880 1.4880 0.6469 0.6469 0.9527 0.9527 1.1904 1.0951 1.0951 0.8321 0.8321 0.4180 0.4180 0.8127 0.1343 0.6181 0.6181 0.3949 0.3949 0.5477 0.4451 0.4451 0.0620 0.0620 0.3979 0.3979 0.3548 0.3240 0.3026 0.3026 0.1375 0.1461 0.1697 0.1697 0.1756 0.2030 0.2030 0.2789 0.2640 0.2412 0.2412 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.01443953 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404396.69745926 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.36448698 PAW double counting = 61304.59118667 -59682.52533239 entropy T*S EENTRO = -0.03446686 eigenvalues EBANDS = -2451.79905836 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.69028279 eV energy without entropy = -406.65581593 energy(sigma->0) = -406.67879384 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 99) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16466 total energy-change (2. order) :-0.1154490E+00 (-0.9432021E-03) number of electron 674.0000008 magnetization 21.9119335 augmentation part 199.4895868 magnetization 16.3414998 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 0.021989 electrons x Angstroem Tr[quadrupol] -14395.884865 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000014 eV added-field ion interaction 2.086269 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11599E+01 rms(broyden)= 0.11598E+01 rms(prec ) = 0.12676E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5645 1.7738 1.7738 1.6006 1.6006 0.7168 0.7168 0.9986 0.9986 1.0559 1.0559 1.0688 0.8776 0.8776 0.7708 0.2281 0.2281 0.6073 0.6073 0.3183 0.3183 0.5473 0.4365 0.4365 0.3404 0.3404 0.0145 0.4778 0.0750 0.1388 0.1388 0.3887 0.3887 0.3470 0.2992 0.2992 0.1688 0.1753 0.1974 0.1974 0.2115 0.2275 0.2788 0.2602 0.2602 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.73854701 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404398.40339349 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.26417569 PAW double counting = 61305.39120592 -59683.32005517 entropy T*S EENTRO = -0.03586939 eigenvalues EBANDS = -2449.83626329 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.80573182 eV energy without entropy = -406.76986243 energy(sigma->0) = -406.79377535 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 100) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16261 total energy-change (2. order) :-0.1023058E+00 (-0.1044808E-02) number of electron 674.0000008 magnetization 22.6515403 augmentation part 199.4620963 magnetization 17.0972201 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 -0.009014 electrons x Angstroem Tr[quadrupol] -14396.112414 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction -0.855178 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11767E+01 rms(broyden)= 0.11767E+01 rms(prec ) = 0.12913E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5602 2.0790 1.5199 1.5199 1.2715 1.2715 0.6345 0.6345 0.7115 0.7115 0.9490 0.9490 0.8574 0.8574 0.6754 0.6754 0.1918 0.6665 0.0448 0.4994 0.4994 0.5244 0.3239 0.3239 0.1927 0.1927 0.4026 0.0823 0.3552 0.3219 0.3219 0.2678 0.2678 0.2478 0.1902 0.1902 0.2225 0.2225 0.1665 0.1972 0.1767 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.79711198 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404405.62552687 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.30255064 PAW double counting = 61311.19792389 -59689.13138793 entropy T*S EENTRO = -0.03552295 eigenvalues EBANDS = -2439.80910728 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.90803764 eV energy without entropy = -406.87251469 energy(sigma->0) = -406.89619665 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 101) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17920 total energy-change (2. order) : 0.8117314E+00 (-0.1838526E-01) number of electron 674.0000008 magnetization 22.5655851 augmentation part 199.3852302 magnetization 17.1417086 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 0.025419 electrons x Angstroem Tr[quadrupol] -14396.081569 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000019 eV added-field ion interaction 2.411666 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12563E+01 rms(broyden)= 0.12563E+01 rms(prec ) = 0.13804E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5499 2.0753 1.5107 1.5107 1.2442 1.2442 0.6720 0.6720 0.6198 0.6198 0.9438 0.9438 0.8325 0.8325 0.7280 0.7280 0.1591 0.1591 0.6656 0.5278 0.4897 0.4897 0.3746 0.3746 0.2029 0.2029 0.0718 0.0718 0.4023 0.3325 0.3211 0.3211 0.2917 0.2665 0.2458 0.1726 0.1861 0.1861 0.2292 0.2094 0.2094 0.2063 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.06393975 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404404.58188877 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.75732304 PAW double counting = 61322.56790481 -59700.58475946 entropy T*S EENTRO = -0.03209960 eigenvalues EBANDS = -2443.68264694 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.09630627 eV energy without entropy = -406.06420667 energy(sigma->0) = -406.08560640 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 102) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17897 total energy-change (2. order) : 0.3030528E+00 (-0.1013305E-01) number of electron 674.0000008 magnetization 22.6449414 augmentation part 199.3613234 magnetization 17.3922208 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 0.039332 electrons x Angstroem Tr[quadrupol] -14395.771675 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000045 eV added-field ion interaction 3.731640 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13052E+01 rms(broyden)= 0.13052E+01 rms(prec ) = 0.14336E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5688 2.0874 1.4373 1.4373 1.0962 1.0962 0.5988 0.5988 1.2106 1.1859 0.9312 0.9312 0.9313 0.9313 0.7488 0.3691 0.3691 0.6797 0.6139 0.6139 0.4172 0.4172 0.4558 0.4558 0.0143 0.2172 0.2172 0.4020 0.0746 0.3464 0.3230 0.3230 0.2978 0.2485 0.2485 0.1876 0.1876 0.2300 0.2146 0.1930 0.1930 0.1736 0.1849 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.38388716 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404398.00551602 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.76079495 PAW double counting = 61318.38775442 -59696.40751949 entropy T*S EENTRO = -0.03071132 eigenvalues EBANDS = -2451.27786406 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.79325347 eV energy without entropy = -405.76254214 energy(sigma->0) = -405.78301636 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 103) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15808 total energy-change (2. order) : 0.8804363E-02 (-0.4585201E-03) number of electron 674.0000008 magnetization 22.7519220 augmentation part 199.3523935 magnetization 17.4810625 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 0.028219 electrons x Angstroem Tr[quadrupol] -14395.910003 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000023 eV added-field ion interaction 2.677253 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13044E+01 rms(broyden)= 0.13044E+01 rms(prec ) = 0.14339E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5728 2.0680 1.1753 1.1753 1.4478 1.4478 0.6086 0.6086 1.2141 1.2141 1.1809 0.9346 0.9346 0.7207 0.7207 0.7712 0.5345 0.5345 0.5946 0.5946 0.3688 0.3688 0.4969 0.4969 0.0584 0.0584 0.0606 0.4053 0.2167 0.2167 0.3732 0.3289 0.3289 0.2719 0.2295 0.2295 0.2453 0.2453 0.1666 0.1725 0.1922 0.1922 0.2121 0.2121 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.32952224 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404401.83111599 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.85778615 PAW double counting = 61321.80747371 -59699.82284172 entropy T*S EENTRO = -0.03123284 eigenvalues EBANDS = -2446.48996154 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.78444910 eV energy without entropy = -405.75321626 energy(sigma->0) = -405.77403815 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 104) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17677 total energy-change (2. order) : 0.2807217E+00 (-0.5524232E-02) number of electron 674.0000008 magnetization 23.6261499 augmentation part 199.7036389 magnetization 17.6205474 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 0.096436 electrons x Angstroem Tr[quadrupol] -14395.358302 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000272 eV added-field ion interaction 9.149419 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11308E+01 rms(broyden)= 0.11298E+01 rms(prec ) = 0.11937E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5852 1.8214 1.8214 1.5692 1.5692 1.2874 1.2874 0.5595 1.2101 1.2101 0.9423 0.9423 0.5788 0.5788 0.7703 0.5610 0.5610 0.6359 0.6359 0.5898 0.5898 0.2136 0.2136 0.0086 0.4628 0.4628 0.0745 0.4149 0.2302 0.2302 0.3728 0.3345 0.3345 0.2439 0.2439 0.2817 0.1733 0.1857 0.1857 0.2443 0.2443 0.2018 0.2018 0.1967 0.2713 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.80143953 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404385.82620257 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.85477487 PAW double counting = 61322.05707209 -59700.08115885 entropy T*S EENTRO = -0.03026730 eigenvalues EBANDS = -2468.67530604 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.50372738 eV energy without entropy = -405.47346008 energy(sigma->0) = -405.49363828 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 105) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17920 total energy-change (2. order) : 0.1501766E+01 (-0.2030948E+00) number of electron 674.0000008 magnetization 23.3920502 augmentation part 199.7832161 magnetization 17.2012919 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 0.214418 electrons x Angstroem Tr[quadrupol] -14393.981609 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001345 eV added-field ion interaction 20.343057 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13344E+01 rms(broyden)= 0.13343E+01 rms(prec ) = 0.13981E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5597 2.0870 0.6290 1.4081 1.3474 1.3474 1.1739 1.1739 1.0246 1.0246 0.7677 0.7677 0.8214 0.8214 0.4787 0.4787 0.6302 0.0160 0.5500 0.5500 0.2535 0.2535 0.1668 0.1668 0.4131 0.4131 0.1006 0.3936 0.3646 0.3646 0.1783 0.1783 0.2916 0.2916 0.1694 0.1764 0.1905 0.2494 0.2301 0.2316 0.2117 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.99400497 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404349.56371956 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.52944990 PAW double counting = 61371.48779336 -59749.44919718 entropy T*S EENTRO = -0.03165854 eigenvalues EBANDS = -2515.36455542 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.00196156 eV energy without entropy = -403.97030302 energy(sigma->0) = -403.99140872 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 106) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17920 total energy-change (2. order) :-0.1096124E+01 (-0.3730458E-01) number of electron 674.0000008 magnetization 23.8932599 augmentation part 199.7691042 magnetization 17.5803104 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 0.167802 electrons x Angstroem Tr[quadrupol] -14394.694922 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000824 eV added-field ion interaction 15.920393 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12996E+01 rms(broyden)= 0.12996E+01 rms(prec ) = 0.13615E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5502 1.9816 1.4388 1.3864 1.3864 1.1847 1.1847 0.4900 0.9917 0.9917 0.7911 0.7911 0.8252 0.8252 0.0893 0.6360 0.4724 0.4724 0.5520 0.5520 0.2046 0.2046 0.2471 0.2471 0.4135 0.4135 0.3780 0.3780 0.3587 0.1564 0.1564 0.1516 0.1516 0.1704 0.1775 0.1952 0.1952 0.2846 0.2846 0.2310 0.2404 0.2747 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.57186168 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404360.94106348 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.06992495 PAW double counting = 61379.31328589 -59757.15467121 entropy T*S EENTRO = -0.03314824 eigenvalues EBANDS = -2500.32019619 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.09808571 eV energy without entropy = -405.06493746 energy(sigma->0) = -405.08703629 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 107) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17920 total energy-change (2. order) : 0.5824976E+00 (-0.3452061E-01) number of electron 674.0000008 magnetization 24.8046504 augmentation part 199.8011376 magnetization 18.1468783 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 0.236207 electrons x Angstroem Tr[quadrupol] -14394.184295 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001632 eV added-field ion interaction 22.410285 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13362E+01 rms(broyden)= 0.13362E+01 rms(prec ) = 0.13976E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5525 2.1025 1.4051 1.4051 1.4170 1.1791 1.1791 0.7465 0.7465 0.9349 0.9349 0.8228 0.8228 0.5748 0.5748 0.5474 0.5474 0.6335 0.1218 0.1218 0.5445 0.5445 0.2503 0.2503 0.1109 0.1109 0.4221 0.4221 0.3745 0.3745 0.3790 0.1799 0.1799 0.2832 0.2832 0.1713 0.1763 0.1960 0.1960 0.1868 0.2751 0.2383 0.2383 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1376.06094515 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404347.17286931 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.51681229 PAW double counting = 61391.35769110 -59769.18693471 entropy T*S EENTRO = -0.03367495 eigenvalues EBANDS = -2520.45347858 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.51558812 eV energy without entropy = -404.48191317 energy(sigma->0) = -404.50436314 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 108) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17795 total energy-change (2. order) : 0.9809895E+00 (-0.3632844E-01) number of electron 674.0000008 magnetization 24.3000559 augmentation part 199.8488052 magnetization 17.2471783 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 0.314410 electrons x Angstroem Tr[quadrupol] -14393.339110 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002892 eV added-field ion interaction 29.829865 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14012E+01 rms(broyden)= 0.14012E+01 rms(prec ) = 0.14595E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5624 2.0943 1.4096 1.4096 1.0480 1.0480 1.4194 1.1747 1.1747 1.0840 1.0840 0.8065 0.8065 0.6417 0.6417 0.6383 0.4684 0.4684 0.5469 0.5469 0.1267 0.1267 0.2681 0.2681 0.0116 0.4240 0.4240 0.3755 0.3755 0.3290 0.3290 0.1214 0.1214 0.2964 0.2749 0.2043 0.2043 0.2443 0.2403 0.1625 0.1721 0.1932 0.1932 0.1852 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1383.47926602 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404324.39148739 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.23384740 PAW double counting = 61400.62209646 -59778.43193112 entropy T*S EENTRO = -0.03376619 eigenvalues EBANDS = -2550.40854470 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.53459863 eV energy without entropy = -403.50083243 energy(sigma->0) = -403.52334323 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 109) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17671 total energy-change (2. order) :-0.1703851E-01 (-0.1099315E-01) number of electron 674.0000008 magnetization 23.8829962 augmentation part 199.8209574 magnetization 17.1243339 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 0.263946 electrons x Angstroem Tr[quadrupol] -14393.817598 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002038 eV added-field ion interaction 25.042071 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13830E+01 rms(broyden)= 0.13830E+01 rms(prec ) = 0.14432E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5776 2.0862 1.1711 1.1711 1.4842 1.4842 1.4419 1.1947 1.1947 1.1548 1.1548 0.7397 0.7397 0.7871 0.7871 0.6391 0.4643 0.4643 0.5590 0.5590 0.1708 0.1708 0.0127 0.0495 0.2968 0.2968 0.3396 0.3396 0.4177 0.4177 0.3727 0.3727 0.1690 0.1690 0.3389 0.2808 0.2667 0.2667 0.1665 0.1730 0.1948 0.1948 0.1855 0.2320 0.2404 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1378.69232495 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404338.48378708 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.20333178 PAW double counting = 61408.21669202 -59786.03979272 entropy T*S EENTRO = -0.03359096 eigenvalues EBANDS = -2531.50273603 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.55163714 eV energy without entropy = -403.51804618 energy(sigma->0) = -403.54044015 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 110) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17582 total energy-change (2. order) : 0.1950069E+00 (-0.8216561E-02) number of electron 674.0000008 magnetization 29.0700580 augmentation part 199.8044894 magnetization 22.5618591 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 0.212290 electrons x Angstroem Tr[quadrupol] -14394.265363 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001318 eV added-field ion interaction 20.141208 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13896E+01 rms(broyden)= 0.13896E+01 rms(prec ) = 0.14505E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5467 1.6082 0.8765 0.8765 1.3378 1.3378 1.2511 1.2511 0.9595 0.9595 0.9209 0.8128 0.8128 0.6966 0.6966 0.4958 0.4958 0.2873 0.2873 0.5412 0.5412 0.0835 0.0835 0.1592 0.1592 0.4809 0.4261 0.4261 0.2002 0.2002 0.3087 0.3087 0.2710 0.2710 0.2734 0.2169 0.2169 0.1719 0.1725 0.1851 0.2045 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.79218197 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404351.06198241 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.34294078 PAW double counting = 61423.41595156 -59801.28605960 entropy T*S EENTRO = -0.03332367 eigenvalues EBANDS = -2513.92225975 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.35663023 eV energy without entropy = -403.32330656 energy(sigma->0) = -403.34552234 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 111) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17920 total energy-change (2. order) : 0.6928062E+01 (-0.2156285E+01) number of electron 674.0000008 magnetization 31.3830506 augmentation part 201.1811330 magnetization 23.3473156 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 0.862015 electrons x Angstroem Tr[quadrupol] -14387.419798 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.021739 eV added-field ion interaction 79.212442 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17644E+01 rms(broyden)= 0.17603E+01 rms(prec ) = 0.18688E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5455 1.6484 1.4269 1.4269 0.7686 0.7686 1.2427 1.2427 1.2428 0.9718 0.9718 0.7274 0.7274 0.6347 0.6347 0.5713 0.5713 0.6107 0.6107 0.2510 0.2510 0.0843 0.0843 0.4698 0.4357 0.4357 0.2055 0.2055 0.1515 0.1515 0.3117 0.3117 0.2823 0.2769 0.2684 0.2378 0.2378 0.2080 0.1723 0.1723 0.1867 0.1741 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1432.84299562 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404189.38064095 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.74993775 PAW double counting = 61117.72762526 -59495.57081250 entropy T*S EENTRO = -0.00910991 eigenvalues EBANDS = -2732.18448428 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.42856811 eV energy without entropy = -396.41945820 energy(sigma->0) = -396.42553147 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 112) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17920 total energy-change (2. order) : 0.1464009E+02 (-0.1343642E+01) number of electron 674.0000008 magnetization 30.6015082 augmentation part 201.3156788 magnetization 22.2316650 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 1.013517 electrons x Angstroem Tr[quadrupol] -14386.200019 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.030052 eV added-field ion interaction 102.206124 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21856E+01 rms(broyden)= 0.21853E+01 rms(prec ) = 0.22908E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5452 1.6207 1.6207 1.6284 1.2446 1.2446 1.2033 0.6980 0.6980 0.9969 0.9969 0.2676 0.2676 0.7811 0.7811 0.6422 0.6422 0.5496 0.5496 0.2462 0.2462 0.4534 0.4534 0.4991 0.4478 0.4478 0.0747 0.0747 0.3278 0.3278 0.3101 0.2105 0.2105 0.2641 0.2641 0.2413 0.2413 0.2040 0.2040 0.1998 0.1666 0.1733 0.1787 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1455.82836520 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404150.01311857 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.04621972 PAW double counting = 61149.33636060 -59526.78966002 entropy T*S EENTRO = -0.00126702 eigenvalues EBANDS = -2789.59130198 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.78848117 eV energy without entropy = -381.78721415 energy(sigma->0) = -381.78805883 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 113) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17920 total energy-change (2. order) :-0.4153551E+01 (-0.2416634E+00) number of electron 674.0000008 magnetization 30.6182595 augmentation part 201.2468931 magnetization 22.4037516 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 0.949684 electrons x Angstroem Tr[quadrupol] -14386.905016 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.026386 eV added-field ion interaction 98.602517 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20885E+01 rms(broyden)= 0.20885E+01 rms(prec ) = 0.21914E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5529 1.6463 1.6463 1.6355 1.2595 1.2595 1.2090 0.8264 0.8264 0.9514 0.9514 0.7366 0.7366 0.2837 0.2837 0.7640 0.7640 0.5499 0.5499 0.5758 0.5758 0.3167 0.3167 0.4859 0.0819 0.0819 0.4053 0.4053 0.1583 0.1583 0.2231 0.2231 0.3160 0.3160 0.3125 0.2661 0.2661 0.2478 0.2478 0.1661 0.1958 0.1958 0.1810 0.1735 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1452.22842420 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404169.07284487 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.27108368 PAW double counting = 61174.92306501 -59552.49186049 entropy T*S EENTRO = 0.00050659 eigenvalues EBANDS = -2768.19632696 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.94203195 eV energy without entropy = -385.94253854 energy(sigma->0) = -385.94220081 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 114) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16292 total energy-change (2. order) : 0.9315368E-01 (-0.1445929E-02) number of electron 674.0000008 magnetization 30.6568737 augmentation part 201.2398931 magnetization 22.4526353 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 0.951224 electrons x Angstroem Tr[quadrupol] -14386.909164 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.026471 eV added-field ion interaction 98.762469 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20834E+01 rms(broyden)= 0.20834E+01 rms(prec ) = 0.21859E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5412 1.6010 1.6010 1.6033 1.2791 1.2791 1.2159 0.8022 0.8022 0.9350 0.9350 0.2980 0.2980 0.7474 0.7474 0.8182 0.6399 0.6224 0.6224 0.3430 0.3430 0.5442 0.5442 0.4870 0.4001 0.4001 0.1284 0.1284 0.1049 0.1049 0.3196 0.3196 0.3095 0.1325 0.1992 0.1992 0.2642 0.2642 0.2435 0.2435 0.2060 0.2060 0.1870 0.1720 0.1728 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1452.38829066 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404168.95637488 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.35997484 PAW double counting = 61177.33842527 -59554.90690041 entropy T*S EENTRO = 0.00051096 eigenvalues EBANDS = -2768.46872561 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.84887827 eV energy without entropy = -385.84938923 energy(sigma->0) = -385.84904859 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 115) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13797 total energy-change (2. order) : 0.8383830E-01 (-0.2621204E-03) number of electron 674.0000008 magnetization 31.2709435 augmentation part 201.2408283 magnetization 23.0674654 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 0.950907 electrons x Angstroem Tr[quadrupol] -14386.930146 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.026454 eV added-field ion interaction 98.729493 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20886E+01 rms(broyden)= 0.20886E+01 rms(prec ) = 0.21908E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5348 1.4773 1.3389 1.3389 1.2803 1.0781 1.0781 0.9587 0.9587 0.5909 0.5909 0.9939 0.9939 0.7161 0.7161 0.1023 0.1023 0.5379 0.5379 0.5162 0.5162 0.1166 0.1166 0.2646 0.2646 0.4348 0.2514 0.2514 0.3538 0.3538 0.2568 0.2568 0.1656 0.1717 0.1847 0.1847 0.3122 0.2252 0.2864 0.2589 0.2589 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1452.35533153 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404169.27164504 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.41386469 PAW double counting = 61180.63992988 -59558.20685671 entropy T*S EENTRO = 0.00067073 eigenvalues EBANDS = -2768.09225595 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.76503997 eV energy without entropy = -385.76571070 energy(sigma->0) = -385.76526355 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 116) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17920 total energy-change (2. order) : 0.8981195E+01 (-0.3829650E+00) number of electron 674.0000008 magnetization 31.5060340 augmentation part 201.3531365 magnetization 23.1329983 DIPCOR: dipole corrections for dipol direction 3 min pos 279, dipolmoment 0.000000 0.000000 0.823424 electrons x Angstroem Tr[quadrupol] -14386.381633 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.019836 eV added-field ion interaction 87.950220 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22105E+01 rms(broyden)= 0.22103E+01 rms(prec ) = 0.23172E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5295 1.3097 1.3097 1.2877 1.2877 1.0677 1.0677 0.9507 0.9507 1.1500 0.6309 0.6309 1.0250 0.7154 0.7154 0.6179 0.5290 0.5290 0.1376 0.1376 0.2308 0.2308 0.5360 0.0674 0.0674 0.4431 0.3234 0.3234 0.3501 0.3501 0.3059 0.3059 0.1703 0.1703 0.1706 0.1874 0.2033 0.2093 0.2284 0.2584 0.2584 0.2684 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1441.58267602 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404154.25524540 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 360.56485103 PAW double counting = 61235.81535910 -59613.26214621 entropy T*S EENTRO = -0.00808880 eigenvalues EBANDS = -2769.61717130 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.78384466 eV energy without entropy = -376.77575586 energy(sigma->0) = -376.78114840 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 117) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17920 total energy-change (2. order) : 0.3441276E+01 (-0.4386612E-01) number of electron 674.0000008 magnetization 30.4271784 augmentation part 201.4033685 magnetization 22.0985505 DIPCOR: dipole corrections for dipol direction 3 min pos 279, dipolmoment 0.000000 0.000000 0.891093 electrons x Angstroem Tr[quadrupol] -14386.689514 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.023230 eV added-field ion interaction 95.177983 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23407E+01 rms(broyden)= 0.23407E+01 rms(prec ) = 0.24345E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5419 1.3589 1.3589 0.5858 0.5858 1.0055 1.0055 1.3516 1.3038 1.0856 1.0856 1.0841 1.0841 0.7713 0.7713 0.1766 0.1766 0.6608 0.5580 0.5580 0.3094 0.3094 0.0510 0.0510 0.4088 0.4088 0.4789 0.4426 0.2325 0.2325 0.3513 0.3513 0.1683 0.1727 0.1784 0.1887 0.2215 0.2725 0.2725 0.3020 0.2518 0.2649 0.2701 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1448.80704476 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404153.23479340 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.07776648 PAW double counting = 61292.84398640 -59670.30740867 entropy T*S EENTRO = -0.00615313 eigenvalues EBANDS = -2776.91893246 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.34256912 eV energy without entropy = -373.33641600 energy(sigma->0) = -373.34051808 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 118) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17920 total energy-change (2. order) :-0.9766758E+01 (-0.2295283E+00) number of electron 674.0000008 magnetization 30.4035488 augmentation part 200.8428104 magnetization 21.9793430 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 0.791958 electrons x Angstroem Tr[quadrupol] -14387.410675 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018349 eV added-field ion interaction 79.863507 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15943E+01 rms(broyden)= 0.15935E+01 rms(prec ) = 0.16406E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5301 1.3676 1.3676 1.2711 1.2711 1.1878 1.1878 1.1023 1.1023 0.8932 0.8932 0.5936 0.5936 0.7387 0.7313 0.7313 0.5884 0.5884 0.1057 0.4303 0.4303 0.4776 0.3158 0.3158 0.1594 0.1594 0.0486 0.0486 0.4358 0.3436 0.3436 0.2817 0.2817 0.3019 0.2776 0.2647 0.2647 0.1595 0.1595 0.2307 0.2086 0.1724 0.1787 0.1885 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1433.49745062 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404184.28868304 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.68339573 PAW double counting = 61283.52057395 -59661.16521278 entropy T*S EENTRO = -0.01232322 eigenvalues EBANDS = -2732.74044938 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.10932720 eV energy without entropy = -383.09700399 energy(sigma->0) = -383.10521946 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 119) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17602 total energy-change (2. order) :-0.4241741E+00 (-0.4632519E-02) number of electron 674.0000008 magnetization 31.0025228 augmentation part 200.9419207 magnetization 22.4200124 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 0.804871 electrons x Angstroem Tr[quadrupol] -14387.281821 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018952 eV added-field ion interaction 78.764251 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16577E+01 rms(broyden)= 0.16577E+01 rms(prec ) = 0.17151E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5357 0.6174 0.6174 1.3997 1.3997 1.3059 1.3059 1.1534 1.1534 1.1543 1.1543 0.4394 0.8295 0.8295 0.7140 0.6228 0.6228 0.6537 0.6537 0.3447 0.3447 0.1983 0.1983 0.0411 0.0411 0.4248 0.4248 0.4921 0.4657 0.3615 0.1461 0.3119 0.3119 0.3149 0.3149 0.2040 0.2040 0.1727 0.1779 0.1779 0.2647 0.2647 0.2760 0.2238 0.2395 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1432.39759149 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404180.05376391 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.37371504 PAW double counting = 61271.46646612 -59649.11331578 entropy T*S EENTRO = -0.01210732 eigenvalues EBANDS = -2735.98800780 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.53350127 eV energy without entropy = -383.52139395 energy(sigma->0) = -383.52946550 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 120) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17920 total energy-change (2. order) : 0.1319689E+01 (-0.4385852E-01) number of electron 674.0000008 magnetization 31.5698394 augmentation part 201.2513858 magnetization 22.8947530 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 0.924501 electrons x Angstroem Tr[quadrupol] -14386.551730 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.025005 eV added-field ion interaction 95.987858 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20335E+01 rms(broyden)= 0.20332E+01 rms(prec ) = 0.21248E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5041 1.4631 1.4631 0.5862 0.5862 1.0704 1.0704 1.1126 1.1126 0.7301 0.7301 0.9147 0.5551 0.5551 0.1285 0.1285 0.6202 0.6202 0.6483 0.5855 0.5855 0.0072 0.0528 0.4145 0.4145 0.2285 0.2285 0.1288 0.3700 0.3700 0.1706 0.1788 0.1877 0.2828 0.2828 0.3035 0.2381 0.2381 0.2599 0.2599 0.2819 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1449.61514582 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404149.71819008 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.12884215 PAW double counting = 61212.96006234 -59590.50667594 entropy T*S EENTRO = -0.01445938 eigenvalues EBANDS = -2784.07445827 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.21381247 eV energy without entropy = -382.19935309 energy(sigma->0) = -382.20899267 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 121) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17920 total energy-change (2. order) : 0.7188211E+00 (-0.1896248E-01) number of electron 674.0000008 magnetization 31.1512317 augmentation part 201.2581732 magnetization 22.4345194 DIPCOR: dipole corrections for dipol direction 3 min pos 279, dipolmoment 0.000000 0.000000 0.929137 electrons x Angstroem Tr[quadrupol] -14386.868115 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.025256 eV added-field ion interaction 99.241434 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20742E+01 rms(broyden)= 0.20742E+01 rms(prec ) = 0.21646E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5116 1.5184 1.5184 0.7032 0.7032 1.0284 1.0284 1.1004 1.1004 0.6612 0.6612 0.9149 0.7060 0.7060 0.6114 0.6114 0.0750 0.1214 0.1214 0.5986 0.5986 0.5709 0.0306 0.4428 0.4428 0.2773 0.2773 0.3606 0.3606 0.3828 0.1436 0.1704 0.1788 0.1809 0.2596 0.2596 0.2154 0.2511 0.2511 0.2567 0.2864 0.2864 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1452.86847061 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404149.33911062 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.53883099 PAW double counting = 61233.30317100 -59610.81598647 entropy T*S EENTRO = -0.01537991 eigenvalues EBANDS = -2787.43090785 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.49499135 eV energy without entropy = -381.47961144 energy(sigma->0) = -381.48986471 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 122) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17920 total energy-change (2. order) :-0.7384659E+01 (-0.5065487E+00) number of electron 674.0000008 magnetization 31.6910797 augmentation part 201.0205351 magnetization 22.5425946 DIPCOR: dipole corrections for dipol direction 3 min pos 279, dipolmoment 0.000000 0.000000 0.864866 electrons x Angstroem Tr[quadrupol] -14387.790956 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.021883 eV added-field ion interaction 92.376604 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17388E+01 rms(broyden)= 0.17386E+01 rms(prec ) = 0.18086E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5129 1.5185 1.5185 0.7056 0.7056 1.1152 1.1152 1.1078 1.1078 0.6260 0.6260 0.9207 0.7597 0.7597 0.0823 0.1442 0.1442 0.6113 0.5783 0.5783 0.5517 0.5517 0.4664 0.4664 0.0276 0.3378 0.3378 0.3603 0.3603 0.3868 0.1708 0.1708 0.1729 0.1789 0.1899 0.2936 0.2674 0.2674 0.2229 0.2749 0.2546 0.2546 0.2527 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1446.00701362 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404175.55364087 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.82115566 PAW double counting = 61202.43227945 -59580.09015564 entropy T*S EENTRO = -0.01235551 eigenvalues EBANDS = -2756.87986754 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.87964993 eV energy without entropy = -388.86729442 energy(sigma->0) = -388.87553143 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 123) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17920 total energy-change (2. order) : 0.1088344E+00 (-0.8897746E-01) number of electron 674.0000008 magnetization 31.6891617 augmentation part 200.7669250 magnetization 21.5617927 DIPCOR: dipole corrections for dipol direction 3 min pos 279, dipolmoment 0.000000 0.000000 0.824551 electrons x Angstroem Tr[quadrupol] -14388.415261 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.019890 eV added-field ion interaction 88.070619 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16611E+01 rms(broyden)= 0.16607E+01 rms(prec ) = 0.16970E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5110 1.5105 1.5105 0.7271 0.7271 1.1148 1.1148 1.1165 1.1165 0.6806 0.6806 0.9696 0.7081 0.7081 0.1336 0.5149 0.5149 0.5535 0.5535 0.6014 0.5797 0.5797 0.1711 0.1711 0.3438 0.3438 0.0380 0.0542 0.3731 0.3731 0.3678 0.1877 0.1877 0.1678 0.1795 0.1889 0.2835 0.2835 0.2933 0.2263 0.2754 0.2477 0.2477 0.2526 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1441.70302119 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404192.31394745 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.73399903 PAW double counting = 61220.23454068 -59597.92671217 entropy T*S EENTRO = -0.01194394 eigenvalues EBANDS = -2735.58569377 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.77081553 eV energy without entropy = -388.75887159 energy(sigma->0) = -388.76683421 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 124) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16698 total energy-change (2. order) :-0.3719417E-01 (-0.2608332E-02) number of electron 674.0000008 magnetization 32.0871187 augmentation part 200.7578714 magnetization 21.9490774 DIPCOR: dipole corrections for dipol direction 3 min pos 279, dipolmoment 0.000000 0.000000 0.824266 electrons x Angstroem Tr[quadrupol] -14388.417017 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.019877 eV added-field ion interaction 88.040162 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16787E+01 rms(broyden)= 0.16787E+01 rms(prec ) = 0.17151E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5101 1.5324 1.5324 0.8424 0.8424 1.1291 1.1291 1.1738 1.1738 0.7083 0.7083 0.8760 0.7551 0.7551 0.7110 0.5520 0.5520 0.5647 0.5647 0.4369 0.4369 0.0963 0.1942 0.1942 0.3558 0.3558 0.0107 0.0822 0.0822 0.3799 0.3799 0.1570 0.1643 0.1743 0.1743 0.3325 0.2050 0.2856 0.2856 0.2960 0.2284 0.2768 0.2574 0.2574 0.2415 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1441.67257774 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404192.37842394 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.70168489 PAW double counting = 61220.11178074 -59597.80735917 entropy T*S EENTRO = -0.01211966 eigenvalues EBANDS = -2735.49207119 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.80800970 eV energy without entropy = -388.79589004 energy(sigma->0) = -388.80396981 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 125) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17920 total energy-change (2. order) : 0.1500912E+01 (-0.2999201E-01) number of electron 674.0000008 magnetization 31.1151152 augmentation part 200.8155890 magnetization 20.8974327 DIPCOR: dipole corrections for dipol direction 3 min pos 279, dipolmoment 0.000000 0.000000 0.783049 electrons x Angstroem Tr[quadrupol] -14388.335400 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017938 eV added-field ion interaction 83.637703 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17662E+01 rms(broyden)= 0.17661E+01 rms(prec ) = 0.18108E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4893 1.3392 1.3392 1.2479 0.6645 0.6645 1.1253 0.9746 0.9746 0.7334 0.7334 0.7412 0.7412 0.6809 0.1038 0.1038 0.5827 0.5827 0.3740 0.3740 0.4397 0.4397 0.0253 0.3888 0.3888 0.4317 0.1705 0.1705 0.1243 0.1896 0.1896 0.1716 0.2766 0.2766 0.2924 0.2924 0.2948 0.1963 0.2573 0.2364 0.2364 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1437.27205677 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404194.14775347 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.26169897 PAW double counting = 61239.21561936 -59616.82926827 entropy T*S EENTRO = -0.01392633 eigenvalues EBANDS = -2729.46144523 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.30709732 eV energy without entropy = -387.29317098 energy(sigma->0) = -387.30245520 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 126) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17920 total energy-change (2. order) :-0.8923979E+00 (-0.4909529E-01) number of electron 674.0000008 magnetization 30.4602095 augmentation part 201.1888179 magnetization 21.7109841 DIPCOR: dipole corrections for dipol direction 3 min pos 279, dipolmoment 0.000000 0.000000 0.802738 electrons x Angstroem Tr[quadrupol] -14387.935305 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018852 eV added-field ion interaction 85.740769 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18577E+01 rms(broyden)= 0.18572E+01 rms(prec ) = 0.19481E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4870 1.3179 1.3179 1.2532 1.1153 0.6924 0.6924 0.9376 0.9376 0.7558 0.7558 0.8250 0.8250 0.3950 0.3950 0.6100 0.6100 0.5753 0.0635 0.0635 0.4656 0.4656 0.0253 0.1089 0.1089 0.4295 0.3553 0.3553 0.3248 0.3248 0.1240 0.1711 0.1842 0.2894 0.2894 0.3090 0.2956 0.2327 0.2327 0.2542 0.2542 0.2298 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1439.37420993 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404182.80814087 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.68530954 PAW double counting = 61212.07603849 -59589.72553855 entropy T*S EENTRO = -0.01466666 eigenvalues EBANDS = -2743.18262796 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.19949519 eV energy without entropy = -388.18482852 energy(sigma->0) = -388.19460630 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 127) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17920 total energy-change (2. order) :-0.2566009E+01 (-0.4742448E-01) number of electron 674.0000008 magnetization 29.6906947 augmentation part 200.9574540 magnetization 20.5790110 DIPCOR: dipole corrections for dipol direction 3 min pos 279, dipolmoment 0.000000 0.000000 0.765117 electrons x Angstroem Tr[quadrupol] -14388.851319 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017126 eV added-field ion interaction 81.722355 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15730E+01 rms(broyden)= 0.15728E+01 rms(prec ) = 0.16352E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4863 1.3371 1.3371 1.2884 0.7495 0.7495 1.1232 0.9317 0.9317 0.9210 0.9210 0.6999 0.6999 0.1717 0.6031 0.6031 0.2470 0.2470 0.5647 0.5068 0.5068 0.3849 0.3849 0.0234 0.0902 0.0902 0.0513 0.4405 0.3370 0.3370 0.1253 0.1658 0.1675 0.3108 0.3108 0.3152 0.2292 0.2292 0.2941 0.2401 0.2401 0.2501 0.2653 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1435.35752162 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404203.66792916 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.52667166 PAW double counting = 61186.18353710 -59563.90739145 entropy T*S EENTRO = -0.01594523 eigenvalues EBANDS = -2718.63788995 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.76550451 eV energy without entropy = -390.74955928 energy(sigma->0) = -390.76018943 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 128) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17907 total energy-change (2. order) :-0.2571961E+01 (-0.6440289E-01) number of electron 674.0000008 magnetization 28.5975177 augmentation part 200.7724526 magnetization 19.5338836 DIPCOR: dipole corrections for dipol direction 3 min pos 279, dipolmoment 0.000000 0.000000 0.724760 electrons x Angstroem Tr[quadrupol] -14389.491897 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015367 eV added-field ion interaction 77.411835 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13363E+01 rms(broyden)= 0.13359E+01 rms(prec ) = 0.13766E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4955 1.4270 1.4270 1.2696 1.0085 1.0085 0.8319 0.8319 1.1507 0.9308 0.9308 0.2910 0.2910 0.6569 0.6569 0.1421 0.6019 0.6019 0.4230 0.4230 0.5843 0.0235 0.4917 0.4917 0.0248 0.1093 0.1093 0.4430 0.3411 0.3411 0.1468 0.1707 0.1707 0.3157 0.3157 0.2539 0.2539 0.3014 0.3014 0.2332 0.2332 0.2539 0.2539 0.2367 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1431.04876016 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404216.85528358 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.71706396 PAW double counting = 61156.38505394 -59534.15512064 entropy T*S EENTRO = -0.01777364 eigenvalues EBANDS = -2701.85608619 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.33746509 eV energy without entropy = -393.31969145 energy(sigma->0) = -393.33154055 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 129) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17920 total energy-change (2. order) :-0.4161644E+01 (-0.1828093E+00) number of electron 674.0000008 magnetization 27.0584232 augmentation part 200.8335054 magnetization 18.4468344 DIPCOR: dipole corrections for dipol direction 3 min pos 279, dipolmoment 0.000000 0.000000 0.707664 electrons x Angstroem Tr[quadrupol] -14389.933141 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014651 eV added-field ion interaction 75.585836 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12759E+01 rms(broyden)= 0.12756E+01 rms(prec ) = 0.13359E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5078 1.3397 1.3397 1.3331 0.7923 0.7923 0.9901 0.9901 1.1327 0.7278 0.7278 0.9569 0.9569 0.6302 0.6302 0.5109 0.5109 0.6023 0.6023 0.5796 0.4392 0.4392 0.5079 0.0460 0.0460 0.1274 0.1274 0.0244 0.3809 0.3809 0.1385 0.3185 0.3185 0.2678 0.2678 0.1720 0.1720 0.1882 0.3017 0.3017 0.2392 0.2392 0.2372 0.2578 0.2578 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1429.22347769 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404221.79848925 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.04600688 PAW double counting = 61090.72850068 -59468.53857400 entropy T*S EENTRO = -0.01743507 eigenvalues EBANDS = -2696.53851670 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.49910888 eV energy without entropy = -397.48167381 energy(sigma->0) = -397.49329719 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 130) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17920 total energy-change (2. order) :-0.2088847E+01 (-0.7469198E-01) number of electron 674.0000008 magnetization 24.8111718 augmentation part 200.8450872 magnetization 16.7847602 DIPCOR: dipole corrections for dipol direction 3 min pos 279, dipolmoment 0.000000 0.000000 0.739841 electrons x Angstroem Tr[quadrupol] -14390.149653 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016013 eV added-field ion interaction 79.022720 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12877E+01 rms(broyden)= 0.12874E+01 rms(prec ) = 0.13466E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5206 1.4031 1.4031 1.3818 1.2897 1.2897 0.8649 0.8649 0.9429 0.9429 0.8734 0.7460 0.7460 0.5489 0.5489 0.5478 0.5478 0.0586 0.3106 0.3106 0.0139 0.1093 0.1093 0.4548 0.2628 0.2628 0.3749 0.3749 0.1645 0.1992 0.1992 0.1835 0.2273 0.2273 0.3244 0.3244 0.2536 0.2536 0.2973 0.2973 0.2874 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1432.65899879 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404207.03134330 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.47344364 PAW double counting = 61012.41082357 -59390.18061150 entropy T*S EENTRO = -0.02020751 eigenvalues EBANDS = -2715.29498009 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.58795549 eV energy without entropy = -399.56774799 energy(sigma->0) = -399.58121966 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 131) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17920 total energy-change (2. order) :-0.4163589E+01 (-0.4159327E+00) number of electron 674.0000008 magnetization 24.2877728 augmentation part 200.6193971 magnetization 17.2306638 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 0.644309 electrons x Angstroem Tr[quadrupol] -14392.057790 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012145 eV added-field ion interaction 64.974092 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12642E+01 rms(broyden)= 0.12629E+01 rms(prec ) = 0.13047E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5121 1.2866 1.2866 1.3497 1.3497 1.3354 0.9506 0.9506 0.9013 0.9013 0.7647 0.7647 0.6087 0.6087 0.6849 0.5602 0.5602 0.0497 0.2980 0.2980 0.4836 0.0038 0.1133 0.1133 0.4434 0.0802 0.3017 0.3017 0.3623 0.3623 0.1696 0.1839 0.1839 0.2318 0.2318 0.2079 0.3175 0.2512 0.2939 0.2939 0.2782 0.2782 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1418.61423996 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404250.38925673 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.32755880 PAW double counting = 60963.53571445 -59341.44088119 entropy T*S EENTRO = -0.02470505 eigenvalues EBANDS = -2658.77013552 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.75154438 eV energy without entropy = -403.72683933 energy(sigma->0) = -403.74330936 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 132) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17920 total energy-change (2. order) : 0.9908889E+00 (-0.8203445E-01) number of electron 674.0000008 magnetization 24.8085093 augmentation part 200.8606856 magnetization 17.6113936 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 0.668647 electrons x Angstroem Tr[quadrupol] -14391.707187 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013080 eV added-field ion interaction 65.433457 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15126E+01 rms(broyden)= 0.15110E+01 rms(prec ) = 0.15908E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5099 1.3429 1.3429 1.3906 1.3906 1.3011 0.9702 0.9702 0.8422 0.8422 0.7815 0.7815 0.5860 0.5860 0.7651 0.5935 0.5935 0.1050 0.1050 0.5688 0.0006 0.3964 0.3964 0.1182 0.1182 0.0773 0.2228 0.2228 0.4110 0.3528 0.3528 0.1761 0.1761 0.1689 0.1895 0.2109 0.2109 0.2496 0.3075 0.3075 0.3214 0.2857 0.2857 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1419.07266954 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404239.79291212 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.75535137 PAW double counting = 60909.73738617 -59287.57875859 entropy T*S EENTRO = -0.02033231 eigenvalues EBANDS = -2669.32998046 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.76065550 eV energy without entropy = -402.74032320 energy(sigma->0) = -402.75387807 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 133) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17875 total energy-change (2. order) : 0.1039233E+00 (-0.4651352E-01) number of electron 674.0000008 magnetization 24.6602101 augmentation part 200.6432299 magnetization 17.5723586 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 0.674275 electrons x Angstroem Tr[quadrupol] -14391.411789 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013301 eV added-field ion interaction 63.972338 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13012E+01 rms(broyden)= 0.13001E+01 rms(prec ) = 0.13393E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5054 1.2553 1.2553 1.4675 1.4675 1.2660 1.0149 1.0149 0.8607 0.8607 0.5893 0.5893 0.1716 0.7109 0.7109 0.7104 0.7104 0.1211 0.5641 0.5641 0.0096 0.4143 0.4143 0.1169 0.1169 0.0671 0.2327 0.2327 0.4084 0.3571 0.3571 0.1777 0.1777 0.1642 0.1740 0.2016 0.2233 0.2233 0.3211 0.3057 0.3057 0.2557 0.2852 0.2852 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1417.61132937 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404238.06601141 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.10797135 PAW double counting = 60939.46493533 -59317.34496710 entropy T*S EENTRO = -0.02451957 eigenvalues EBANDS = -2669.80139106 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.65673221 eV energy without entropy = -402.63221264 energy(sigma->0) = -402.64855902 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 134) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17734 total energy-change (2. order) : 0.4811816E+00 (-0.1877985E-01) number of electron 674.0000008 magnetization 24.3746945 augmentation part 200.6990838 magnetization 17.4700372 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 0.727244 electrons x Angstroem Tr[quadrupol] -14390.999301 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015473 eV added-field ion interaction 68.997871 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13753E+01 rms(broyden)= 0.13751E+01 rms(prec ) = 0.14247E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5079 1.2058 1.2058 1.4378 1.4378 1.3496 1.1210 1.1210 0.8063 0.8063 0.8605 0.8605 0.3040 0.5977 0.5977 0.6625 0.5786 0.5786 0.0613 0.1888 0.1888 0.4490 0.4490 0.0168 0.2521 0.2521 0.1370 0.1370 0.4575 0.3679 0.3679 0.4040 0.1208 0.1734 0.1877 0.1877 0.2045 0.2471 0.2471 0.3222 0.2556 0.2808 0.2808 0.2897 0.2919 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1422.63469080 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404225.54474413 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.43493387 PAW double counting = 60908.40580158 -59286.24184534 entropy T*S EENTRO = -0.02476655 eigenvalues EBANDS = -2687.23554175 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.17555062 eV energy without entropy = -402.15078407 energy(sigma->0) = -402.16729511 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 135) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17576 total energy-change (2. order) : 0.6095076E+00 (-0.1670199E-01) number of electron 674.0000008 magnetization 21.5781083 augmentation part 200.7853242 magnetization 15.0510315 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 0.744294 electrons x Angstroem Tr[quadrupol] -14390.818078 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016207 eV added-field ion interaction 70.615442 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14656E+01 rms(broyden)= 0.14653E+01 rms(prec ) = 0.15294E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5079 1.8565 1.0769 1.0769 1.1091 1.1091 1.1397 1.0603 1.0603 0.8429 0.7164 0.7164 0.2483 0.5205 0.5205 0.3482 0.3482 0.0919 0.5557 0.5557 0.2997 0.2997 0.4167 0.4167 0.4402 0.0306 0.1126 0.1126 0.1002 0.3932 0.3261 0.3261 0.1708 0.1818 0.2358 0.2358 0.2071 0.2529 0.2529 0.2615 0.2894 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1424.25152803 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404219.55662440 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.95455032 PAW double counting = 60885.26086052 -59263.03876510 entropy T*S EENTRO = -0.02642093 eigenvalues EBANDS = -2694.80709235 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.56604301 eV energy without entropy = -401.53962208 energy(sigma->0) = -401.55723604 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 136) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17920 total energy-change (2. order) :-0.4389755E+01 (-0.1518903E+01) number of electron 674.0000008 magnetization 21.6479045 augmentation part 200.7326450 magnetization 16.1830869 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 0.400292 electrons x Angstroem Tr[quadrupol] -14393.778517 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004688 eV added-field ion interaction 37.977998 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18012E+01 rms(broyden)= 0.17993E+01 rms(prec ) = 0.18870E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5013 1.8839 1.0008 1.0008 1.1043 1.1043 1.1828 1.0914 1.0914 0.7050 0.7050 0.2481 0.3446 0.3446 0.6952 0.6952 0.4670 0.4670 0.0832 0.5486 0.5486 0.4188 0.4188 0.0270 0.2957 0.2957 0.1157 0.1157 0.0970 0.3895 0.3895 0.1695 0.1795 0.3179 0.3025 0.2317 0.2317 0.2695 0.2695 0.2110 0.2482 0.2482 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1391.62560297 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404304.70386380 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.41695959 PAW double counting = 60829.09194251 -59207.08152660 entropy T*S EENTRO = -0.01087518 eigenvalues EBANDS = -2578.68995850 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.95579811 eV energy without entropy = -405.94492293 energy(sigma->0) = -405.95217305 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 137) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17920 total energy-change (2. order) : 0.2490978E+00 (-0.9851621E-01) number of electron 674.0000008 magnetization 22.7527598 augmentation part 200.7142310 magnetization 17.2511342 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 0.382464 electrons x Angstroem Tr[quadrupol] -14394.364560 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004279 eV added-field ion interaction 36.286559 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19022E+01 rms(broyden)= 0.19021E+01 rms(prec ) = 0.19966E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5009 1.8678 1.3217 1.0271 1.0271 1.0796 1.0796 1.0854 1.0854 0.7979 0.7979 0.2482 0.7645 0.7645 0.3498 0.3498 0.0898 0.3970 0.3970 0.5540 0.5540 0.4290 0.4290 0.0252 0.2761 0.2761 0.1148 0.1148 0.0940 0.3717 0.3717 0.3190 0.3190 0.2528 0.2528 0.2684 0.2684 0.2379 0.2379 0.1714 0.1745 0.2102 0.1841 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1389.93457222 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404315.13061502 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.80362905 PAW double counting = 60838.10289723 -59216.20705891 entropy T*S EENTRO = -0.00904699 eigenvalues EBANDS = -2566.59699883 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.70670034 eV energy without entropy = -405.69765335 energy(sigma->0) = -405.70368468 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 138) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17920 total energy-change (2. order) :-0.9752691E-02 (-0.1568043E+00) number of electron 674.0000008 magnetization 23.9481529 augmentation part 200.6726858 magnetization 17.9737909 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 0.355420 electrons x Angstroem Tr[quadrupol] -14394.297927 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003696 eV added-field ion interaction 33.720741 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16807E+01 rms(broyden)= 0.16806E+01 rms(prec ) = 0.17789E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5152 1.8281 1.5693 1.2656 1.1433 1.1433 1.1151 1.1151 0.9733 0.7860 0.7860 0.7848 0.7848 0.2684 0.4322 0.4322 0.3090 0.3090 0.1227 0.5105 0.5105 0.5487 0.5487 0.2768 0.2768 0.0309 0.1165 0.1165 0.0871 0.3714 0.3714 0.3245 0.3245 0.3177 0.2468 0.2468 0.2683 0.2683 0.2618 0.2129 0.2129 0.1701 0.1783 0.1878 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1387.36933763 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404321.16631729 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.01322250 PAW double counting = 60897.50946711 -59275.73276593 entropy T*S EENTRO = -0.01775430 eigenvalues EBANDS = -2558.08756364 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.71645303 eV energy without entropy = -405.69869873 energy(sigma->0) = -405.71053493 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 139) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17919 total energy-change (2. order) : 0.4584070E+00 (-0.4179962E-01) number of electron 674.0000008 magnetization 24.3254430 augmentation part 200.5868046 magnetization 17.8570338 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 0.371423 electrons x Angstroem Tr[quadrupol] -14394.119751 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004036 eV added-field ion interaction 35.239016 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15911E+01 rms(broyden)= 0.15909E+01 rms(prec ) = 0.16688E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5249 2.0912 1.3112 1.3112 1.3508 1.3508 0.9719 0.9719 1.0226 0.8414 0.8414 0.2702 0.5521 0.5521 0.6871 0.6871 0.7000 0.3242 0.3242 0.5493 0.5493 0.0717 0.5451 0.2941 0.2941 0.0290 0.1151 0.1151 0.0936 0.4087 0.3805 0.3238 0.3238 0.3265 0.2329 0.2329 0.1721 0.1783 0.1842 0.2176 0.2091 0.2946 0.2539 0.2657 0.2734 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1388.88727234 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404318.59151386 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.34197351 PAW double counting = 60936.09316396 -59314.40912578 entropy T*S EENTRO = -0.02378874 eigenvalues EBANDS = -2561.95194832 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.25804599 eV energy without entropy = -405.23425725 energy(sigma->0) = -405.25011641 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 140) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17761 total energy-change (2. order) :-0.9572716E-01 (-0.9697722E-02) number of electron 674.0000008 magnetization 24.8009779 augmentation part 200.5983734 magnetization 18.1773140 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 0.408332 electrons x Angstroem Tr[quadrupol] -14393.918813 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004878 eV added-field ion interaction 38.740821 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16998E+01 rms(broyden)= 0.16997E+01 rms(prec ) = 0.17779E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5045 1.8609 1.3829 1.2673 1.2673 0.8463 0.8463 0.9780 0.9780 0.9751 0.9751 0.1735 0.5706 0.5706 0.6526 0.6526 0.3083 0.3083 0.3293 0.3293 0.0308 0.4668 0.0145 0.4415 0.0778 0.0778 0.3738 0.3390 0.3390 0.1391 0.3159 0.2103 0.2103 0.2862 0.2862 0.2451 0.2451 0.1738 0.1858 0.2043 0.2460 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1392.38823528 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404310.49980455 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.48763883 PAW double counting = 60934.08938657 -59312.41593254 entropy T*S EENTRO = -0.02369865 eigenvalues EBANDS = -2573.77551898 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.35377315 eV energy without entropy = -405.33007450 energy(sigma->0) = -405.34587360 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 141) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17920 total energy-change (2. order) : 0.4170187E+00 (-0.7731635E-01) number of electron 674.0000008 magnetization 24.7045764 augmentation part 200.0673395 magnetization 18.2086854 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 0.249518 electrons x Angstroem Tr[quadrupol] -14394.787839 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001821 eV added-field ion interaction 23.673177 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12566E+01 rms(broyden)= 0.12554E+01 rms(prec ) = 0.12812E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4979 1.8327 1.2613 1.2613 1.2212 1.2212 1.1757 0.8401 0.8401 0.9396 0.9396 0.6569 0.6569 0.5789 0.5789 0.1553 0.3698 0.3698 0.0565 0.2064 0.2064 0.4673 0.0002 0.3874 0.3874 0.1631 0.1631 0.1138 0.1138 0.3681 0.3628 0.3128 0.3128 0.1809 0.1809 0.1731 0.1857 0.1857 0.2141 0.2635 0.2635 0.2451 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1377.32364797 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404346.42957846 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.30503662 PAW double counting = 61045.98450405 -59424.29947984 entropy T*S EENTRO = -0.02535122 eigenvalues EBANDS = -2522.19145446 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.93675443 eV energy without entropy = -404.91140321 energy(sigma->0) = -404.92830403 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 142) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17900 total energy-change (2. order) :-0.1135928E+00 (-0.6016355E-02) number of electron 674.0000008 magnetization 24.7213694 augmentation part 200.1351698 magnetization 18.2584851 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 0.270074 electrons x Angstroem Tr[quadrupol] -14394.791899 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002134 eV added-field ion interaction 25.623442 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12654E+01 rms(broyden)= 0.12653E+01 rms(prec ) = 0.12913E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5092 1.8173 1.3812 1.3812 1.3159 1.2153 1.2153 0.8381 0.8381 0.8552 0.8552 0.3206 0.6759 0.6759 0.6080 0.6080 0.1653 0.3265 0.3265 0.5069 0.2892 0.2892 0.0166 0.0812 0.0812 0.3272 0.3272 0.3849 0.3849 0.0986 0.3484 0.3131 0.3131 0.2996 0.2055 0.2055 0.1768 0.1768 0.1769 0.2040 0.2315 0.2701 0.2577 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1379.27360050 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404341.45971284 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.18187921 PAW double counting = 61029.91261674 -59408.24668555 entropy T*S EENTRO = -0.02707059 eigenvalues EBANDS = -2529.08089563 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.05034727 eV energy without entropy = -405.02327668 energy(sigma->0) = -405.04132374 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 143) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15997 total energy-change (2. order) : 0.1853696E-02 (-0.3644019E-03) number of electron 674.0000008 magnetization 24.6801212 augmentation part 200.1109018 magnetization 18.1876676 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 0.261072 electrons x Angstroem Tr[quadrupol] -14394.820527 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001994 eV added-field ion interaction 24.769371 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12651E+01 rms(broyden)= 0.12651E+01 rms(prec ) = 0.12911E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5121 1.8050 1.4158 1.4158 1.3166 1.2338 1.2338 0.9169 0.9169 0.4902 0.4902 0.5507 0.5507 0.6920 0.6920 0.7059 0.6253 0.6253 0.1220 0.1220 0.5269 0.5269 0.0098 0.2747 0.2747 0.1757 0.1757 0.0881 0.0881 0.3823 0.3823 0.3786 0.1092 0.3196 0.3071 0.3071 0.2666 0.2666 0.2336 0.2336 0.1722 0.1824 0.2148 0.2021 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1378.41966933 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404343.36690558 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.19693895 PAW double counting = 61034.08964004 -59412.41459784 entropy T*S EENTRO = -0.02630449 eigenvalues EBANDS = -2526.34285489 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.04849358 eV energy without entropy = -405.02218908 energy(sigma->0) = -405.03972541 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 144) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17357 total energy-change (2. order) :-0.6209197E-01 (-0.2292473E-02) number of electron 674.0000008 magnetization 24.8392764 augmentation part 200.0859468 magnetization 18.3467962 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 0.262517 electrons x Angstroem Tr[quadrupol] -14394.825482 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002016 eV added-field ion interaction 24.906481 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13104E+01 rms(broyden)= 0.13104E+01 rms(prec ) = 0.13355E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5259 1.8837 1.4738 1.0115 1.0115 1.2183 1.2183 1.1371 1.1371 0.9855 0.9855 0.7609 0.7167 0.7167 0.1904 0.4557 0.4557 0.5953 0.5953 0.5825 0.5825 0.0413 0.0413 0.0255 0.2480 0.2480 0.4009 0.4009 0.0856 0.2210 0.2210 0.3713 0.1192 0.3224 0.3224 0.3276 0.2667 0.2667 0.2675 0.2593 0.2146 0.1763 0.1908 0.1908 0.1981 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1378.55675756 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404343.09931826 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.15719413 PAW double counting = 61030.56565919 -59408.85436516 entropy T*S EENTRO = -0.02613613 eigenvalues EBANDS = -2526.80629777 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.11058555 eV energy without entropy = -405.08444942 energy(sigma->0) = -405.10187351 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 145) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16659 total energy-change (2. order) : 0.6921055E-01 (-0.1163048E-02) number of electron 674.0000008 magnetization 23.0506960 augmentation part 200.0710343 magnetization 16.4494778 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 0.259005 electrons x Angstroem Tr[quadrupol] -14394.798780 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001963 eV added-field ion interaction 24.573283 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13319E+01 rms(broyden)= 0.13319E+01 rms(prec ) = 0.13574E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5211 1.5538 1.5538 1.5664 1.5664 1.0731 1.0731 0.9644 0.8662 0.8662 0.6629 0.6629 0.3670 0.3670 0.6727 0.6068 0.6068 0.5542 0.0602 0.0602 0.4549 0.4549 0.0133 0.3185 0.3185 0.0951 0.1203 0.1766 0.1766 0.2535 0.2535 0.3587 0.1751 0.1751 0.1929 0.2023 0.2311 0.2948 0.2948 0.2947 0.2841 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1378.22361328 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404343.29082926 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.24464711 PAW double counting = 61034.47951173 -59412.75454408 entropy T*S EENTRO = -0.02652779 eigenvalues EBANDS = -2526.31316688 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.04137500 eV energy without entropy = -405.01484720 energy(sigma->0) = -405.03253240 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 146) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17920 total energy-change (2. order) :-0.5704252E+00 (-0.1009229E+00) number of electron 674.0000008 magnetization 24.1161139 augmentation part 200.6619803 magnetization 18.2101638 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 0.401160 electrons x Angstroem Tr[quadrupol] -14394.649668 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004708 eV added-field ion interaction 38.060372 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14810E+01 rms(broyden)= 0.14791E+01 rms(prec ) = 0.15850E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5147 1.5554 1.5554 1.5485 1.3978 1.1019 1.1019 0.9624 0.8733 0.8733 0.2381 0.2381 0.5745 0.5745 0.3331 0.3331 0.6700 0.6182 0.6182 0.4539 0.4539 0.5242 0.0235 0.0107 0.0890 0.0890 0.4040 0.3708 0.3708 0.2405 0.2405 0.3588 0.3097 0.2441 0.2441 0.2843 0.2688 0.1721 0.1733 0.1926 0.2005 0.2174 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1391.70795696 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404322.18065478 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.86175306 PAW double counting = 60947.32745476 -59325.57804379 entropy T*S EENTRO = -0.01630146 eigenvalues EBANDS = -2561.12988580 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.61180015 eV energy without entropy = -405.59549869 energy(sigma->0) = -405.60636633 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 147) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17920 total energy-change (2. order) :-0.2870707E+00 (-0.1104843E+00) number of electron 674.0000008 magnetization 25.4181353 augmentation part 200.6907192 magnetization 18.9904160 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 0.342870 electrons x Angstroem Tr[quadrupol] -14394.781237 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003439 eV added-field ion interaction 32.530109 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16536E+01 rms(broyden)= 0.16535E+01 rms(prec ) = 0.17367E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5297 2.0683 1.6176 1.6176 1.4115 1.1536 1.1536 0.9782 0.8420 0.8420 0.2871 0.2871 0.5977 0.5977 0.6655 0.6655 0.6196 0.2696 0.2696 0.4771 0.4771 0.5316 0.5316 0.0216 0.0133 0.0815 0.0815 0.2754 0.2754 0.2017 0.2017 0.3685 0.3453 0.3047 0.3047 0.3105 0.2835 0.2657 0.1808 0.1808 0.1720 0.2004 0.2176 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1386.17896207 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404326.78938507 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.03303133 PAW double counting = 61047.91472674 -59426.02145522 entropy T*S EENTRO = -0.01973082 eigenvalues EBANDS = -2551.59094073 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.89887080 eV energy without entropy = -405.87913998 energy(sigma->0) = -405.89229386 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 148) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17920 total energy-change (2. order) : 0.8300343E+00 (-0.7069810E-01) number of electron 674.0000008 magnetization 25.6962313 augmentation part 200.6431540 magnetization 18.9384771 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 0.244087 electrons x Angstroem Tr[quadrupol] -14395.014284 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001743 eV added-field ion interaction 23.157928 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17289E+01 rms(broyden)= 0.17287E+01 rms(prec ) = 0.17948E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5428 2.1606 1.8953 1.8953 1.3579 1.3230 1.0927 0.8419 0.8419 0.9697 0.6287 0.6287 0.7225 0.7225 0.2849 0.2849 0.5126 0.5126 0.5575 0.5400 0.5400 0.0219 0.0358 0.0358 0.1155 0.1155 0.3834 0.3834 0.4124 0.2454 0.2454 0.0993 0.3541 0.3266 0.2859 0.2761 0.2761 0.2481 0.2091 0.2091 0.2147 0.1765 0.1765 0.1806 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1376.80847785 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404345.27378156 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.74402258 PAW double counting = 61198.73676418 -59576.82321080 entropy T*S EENTRO = -0.02165573 eigenvalues EBANDS = -2523.63537396 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.06883655 eV energy without entropy = -405.04718082 energy(sigma->0) = -405.06161797 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 149) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17622 total energy-change (2. order) : 0.2268547E+00 (-0.3117368E-02) number of electron 674.0000008 magnetization 25.7045440 augmentation part 200.6019689 magnetization 18.8323304 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 0.220444 electrons x Angstroem Tr[quadrupol] -14395.093501 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001422 eV added-field ion interaction 20.914761 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17107E+01 rms(broyden)= 0.17107E+01 rms(prec ) = 0.17721E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5477 2.0599 2.0599 2.0197 1.3942 1.3942 1.1619 0.8546 0.8546 0.9557 0.7633 0.7633 0.6107 0.6107 0.3001 0.3001 0.5104 0.5104 0.5687 0.5687 0.5316 0.4388 0.4388 0.0175 0.0325 0.0325 0.1096 0.1096 0.0910 0.2215 0.2215 0.2257 0.2257 0.3892 0.3515 0.3246 0.3127 0.2784 0.2636 0.2636 0.2134 0.2036 0.1769 0.1792 0.1842 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.56563178 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404350.71367007 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.82457152 PAW double counting = 61224.46758478 -59602.54909255 entropy T*S EENTRO = -0.02138733 eigenvalues EBANDS = -2515.81154089 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.84198186 eV energy without entropy = -404.82059453 energy(sigma->0) = -404.83485275 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 150) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12207 total energy-change (2. order) : 0.3815847E-01 (-0.6528770E-04) number of electron 674.0000008 magnetization 25.2004361 augmentation part 200.5994361 magnetization 18.3225836 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 0.219460 electrons x Angstroem Tr[quadrupol] -14395.096534 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001409 eV added-field ion interaction 20.821397 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17080E+01 rms(broyden)= 0.17080E+01 rms(prec ) = 0.17691E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5318 1.5260 1.5260 1.6887 1.6887 1.3114 1.0387 1.0387 0.8652 0.8652 0.2797 0.7718 0.7718 0.6573 0.2976 0.2976 0.4698 0.4698 0.5085 0.5085 0.5186 0.0072 0.0328 0.1053 0.1053 0.3988 0.1093 0.3002 0.3002 0.2124 0.2124 0.3364 0.3041 0.3041 0.2323 0.2323 0.2455 0.2003 0.1885 0.1728 0.1728 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.47228071 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404350.94853070 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.85274192 PAW double counting = 61225.28218512 -59603.36363049 entropy T*S EENTRO = -0.02151435 eigenvalues EBANDS = -2515.47327649 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.80382338 eV energy without entropy = -404.78230903 energy(sigma->0) = -404.79665193 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 151) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17920 total energy-change (2. order) : 0.2395396E+00 (-0.2443149E+00) number of electron 674.0000008 magnetization 25.9199983 augmentation part 200.2076314 magnetization 19.7632363 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 0.237354 electrons x Angstroem Tr[quadrupol] -14395.165735 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001648 eV added-field ion interaction 22.519178 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11035E+01 rms(broyden)= 0.11022E+01 rms(prec ) = 0.11348E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5287 1.6016 1.6016 1.6011 1.6011 1.2859 1.0671 1.0671 0.8877 0.8877 0.7587 0.7587 0.2805 0.6989 0.5005 0.5005 0.3085 0.3085 0.4985 0.4985 0.5129 0.0081 0.0621 0.0621 0.0338 0.3918 0.2333 0.2333 0.2973 0.2973 0.3338 0.3061 0.3061 0.2795 0.2795 0.2024 0.2024 0.2285 0.1521 0.1934 0.1684 0.1776 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1376.16982228 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404354.61382108 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.44264371 PAW double counting = 61196.47982975 -59574.93433225 entropy T*S EENTRO = -0.02442462 eigenvalues EBANDS = -2512.47992251 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.56428382 eV energy without entropy = -404.53985920 energy(sigma->0) = -404.55614228 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 152) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17920 total energy-change (2. order) : 0.1443309E+00 (-0.5401285E-01) number of electron 674.0000008 magnetization 26.6564343 augmentation part 200.3322803 magnetization 20.4466392 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 0.273099 electrons x Angstroem Tr[quadrupol] -14395.158690 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002182 eV added-field ion interaction 25.910512 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12853E+01 rms(broyden)= 0.12852E+01 rms(prec ) = 0.13230E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5284 1.5379 1.5379 1.6988 1.6988 1.2802 1.1278 1.1278 0.3379 0.8239 0.8239 0.7637 0.7637 0.5329 0.5329 0.3274 0.3274 0.6503 0.4660 0.4660 0.5133 0.0593 0.0593 0.0098 0.0306 0.3461 0.3461 0.4135 0.2270 0.2270 0.3402 0.3267 0.2962 0.2962 0.3004 0.1922 0.1922 0.1724 0.1724 0.1850 0.1850 0.2271 0.2513 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1379.56062266 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404350.52674497 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.76021027 PAW double counting = 61257.45871111 -59635.87424728 entropy T*S EENTRO = -0.02338882 eigenvalues EBANDS = -2520.17103674 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.41995287 eV energy without entropy = -404.39656405 energy(sigma->0) = -404.41215660 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 153) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17918 total energy-change (2. order) : 0.2585178E+00 (-0.2410606E-01) number of electron 674.0000008 magnetization 26.9737835 augmentation part 200.4962860 magnetization 20.0239551 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 0.334735 electrons x Angstroem Tr[quadrupol] -14395.203961 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003278 eV added-field ion interaction 33.755699 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13037E+01 rms(broyden)= 0.13036E+01 rms(prec ) = 0.13587E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5304 1.5410 1.5410 1.7343 1.7343 1.2526 1.0987 1.0987 0.3675 0.8419 0.8419 0.8153 0.8153 0.6479 0.6479 0.3237 0.3237 0.4671 0.4671 0.5806 0.5197 0.0565 0.0565 0.0068 0.0232 0.4376 0.3798 0.3798 0.2326 0.2326 0.3450 0.2879 0.2879 0.3078 0.3078 0.2759 0.1957 0.1957 0.1627 0.1627 0.1830 0.1830 0.2254 0.2197 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1387.40471306 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404341.47507870 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.19005653 PAW double counting = 61320.30968603 -59698.75302859 entropy T*S EENTRO = -0.02702305 eigenvalues EBANDS = -2537.20668129 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.16143512 eV energy without entropy = -404.13441207 energy(sigma->0) = -404.15242744 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 154) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17920 total energy-change (2. order) :-0.1657028E+00 (-0.9448536E-02) number of electron 674.0000008 magnetization 27.0256777 augmentation part 200.6705539 magnetization 19.3964891 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 0.356084 electrons x Angstroem Tr[quadrupol] -14394.961395 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003709 eV added-field ion interaction 36.970996 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13012E+01 rms(broyden)= 0.13010E+01 rms(prec ) = 0.13803E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5351 1.8249 1.8249 1.5724 1.5724 1.1944 1.1944 0.9955 0.9173 0.9173 0.8180 0.8180 0.7342 0.7342 0.5413 0.5413 0.1690 0.3043 0.3043 0.5496 0.0165 0.0517 0.0517 0.4536 0.4536 0.4763 0.0568 0.4105 0.2486 0.2486 0.1916 0.1916 0.3008 0.3008 0.3414 0.3015 0.3015 0.2570 0.2570 0.1430 0.2248 0.1733 0.1733 0.1950 0.1950 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1390.61957884 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404332.71309106 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.18729510 PAW double counting = 61361.17976187 -59739.66967518 entropy T*S EENTRO = -0.02358884 eigenvalues EBANDS = -2549.30333954 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.32713792 eV energy without entropy = -404.30354908 energy(sigma->0) = -404.31927497 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 155) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17918 total energy-change (2. order) : 0.1009376E+00 (-0.1270984E-01) number of electron 674.0000008 magnetization 26.5075281 augmentation part 200.6287279 magnetization 18.7996253 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 0.394336 electrons x Angstroem Tr[quadrupol] -14394.572168 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004549 eV added-field ion interaction 40.942561 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12586E+01 rms(broyden)= 0.12585E+01 rms(prec ) = 0.13207E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4991 1.7979 1.7979 1.2803 1.2803 1.0145 1.0145 1.0521 0.8126 0.7387 0.1187 0.2636 0.2636 0.5083 0.5083 0.5759 0.5759 0.6179 0.5491 0.5491 0.0084 0.1347 0.1347 0.0615 0.3869 0.3869 0.2549 0.2549 0.3545 0.3545 0.1233 0.2905 0.2531 0.2531 0.2248 0.2248 0.2343 0.1768 0.1768 0.1839 0.1725 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1394.59030421 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404319.57479228 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.19713827 PAW double counting = 61391.43256530 -59769.96072464 entropy T*S EENTRO = -0.02702289 eigenvalues EBANDS = -2566.27958917 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.22620030 eV energy without entropy = -404.19917741 energy(sigma->0) = -404.21719267 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 156) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17920 total energy-change (2. order) : 0.2795548E+00 (-0.9963408E-01) number of electron 674.0000008 magnetization 26.8982871 augmentation part 200.3841647 magnetization 20.0482303 DIPCOR: dipole corrections for dipol direction 3 min pos 279, dipolmoment 0.000000 0.000000 0.333394 electrons x Angstroem Tr[quadrupol] -14394.652737 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003252 eV added-field ion interaction 35.609948 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99302E+00 rms(broyden)= 0.99248E+00 rms(prec ) = 0.10242E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4973 1.7802 1.7802 1.3025 1.3025 1.0551 1.0551 1.0921 0.8258 0.5083 0.5083 0.6648 0.6401 0.6401 0.6012 0.6012 0.2424 0.2424 0.0969 0.4863 0.0143 0.1264 0.1264 0.3747 0.3747 0.0666 0.3922 0.2814 0.2814 0.3409 0.1184 0.3004 0.2853 0.2454 0.2454 0.2317 0.2317 0.2194 0.1761 0.1761 0.1731 0.1835 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1389.25898887 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404330.88341471 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.89999880 PAW double counting = 61267.45163427 -59645.99816101 entropy T*S EENTRO = -0.02366150 eigenvalues EBANDS = -2549.04795110 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.94664549 eV energy without entropy = -403.92298399 energy(sigma->0) = -403.93875833 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 157) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17920 total energy-change (2. order) : 0.4091749E+00 (-0.1788999E-01) number of electron 674.0000008 magnetization 26.9047170 augmentation part 200.3636369 magnetization 19.8322261 DIPCOR: dipole corrections for dipol direction 3 min pos 279, dipolmoment 0.000000 0.000000 0.343184 electrons x Angstroem Tr[quadrupol] -14394.519177 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003446 eV added-field ion interaction 36.655629 eV (added to PSCEN) Broyden mixing: rms(total) = 0.88684E+00 rms(broyden)= 0.88667E+00 rms(prec ) = 0.90822E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4987 1.8536 1.8536 1.0594 1.0594 1.2656 1.1573 1.1573 0.8658 0.5580 0.5580 0.6986 0.6986 0.6504 0.6176 0.6176 0.2221 0.2221 0.4942 0.1521 0.1521 0.0215 0.3882 0.3882 0.0499 0.3821 0.3641 0.1628 0.1628 0.1274 0.2520 0.2520 0.3218 0.2733 0.2715 0.2715 0.2165 0.2165 0.2197 0.1592 0.1694 0.1803 0.1803 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1390.30447611 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404328.78538113 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.16614504 PAW double counting = 61315.21857086 -59693.80939961 entropy T*S EENTRO = -0.02693097 eigenvalues EBANDS = -2552.00087178 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.53747058 eV energy without entropy = -403.51053961 energy(sigma->0) = -403.52849359 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 158) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16142 total energy-change (2. order) :-0.5941909E-01 (-0.4900574E-03) number of electron 674.0000008 magnetization 26.8599205 augmentation part 200.3536311 magnetization 19.7867656 DIPCOR: dipole corrections for dipol direction 3 min pos 279, dipolmoment 0.000000 0.000000 0.338408 electrons x Angstroem Tr[quadrupol] -14394.513436 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003350 eV added-field ion interaction 36.145468 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87494E+00 rms(broyden)= 0.87492E+00 rms(prec ) = 0.89504E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4996 1.8558 1.8558 0.9758 0.9758 1.1900 1.1900 1.1082 0.8534 0.8204 0.8204 0.5714 0.5714 0.2927 0.2927 0.6514 0.6514 0.6327 0.0919 0.3752 0.3752 0.4243 0.4243 0.1534 0.1534 0.0397 0.0491 0.3678 0.3188 0.3188 0.3201 0.2284 0.2284 0.2765 0.2639 0.2639 0.2299 0.2299 0.1414 0.1789 0.1789 0.1677 0.1919 0.1814 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1389.79441008 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404329.46173032 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.09961437 PAW double counting = 61316.64185801 -59695.22386097 entropy T*S EENTRO = -0.02692632 eigenvalues EBANDS = -2550.81617541 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.59688967 eV energy without entropy = -403.56996335 energy(sigma->0) = -403.58791423 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 159) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14117 total energy-change (2. order) :-0.3464586E-01 (-0.1996591E-03) number of electron 674.0000008 magnetization 26.7130199 augmentation part 200.3399492 magnetization 19.6861959 DIPCOR: dipole corrections for dipol direction 3 min pos 279, dipolmoment 0.000000 0.000000 0.332769 electrons x Angstroem Tr[quadrupol] -14394.554721 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003240 eV added-field ion interaction 35.543176 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86852E+00 rms(broyden)= 0.86851E+00 rms(prec ) = 0.88770E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5148 1.8674 1.8674 1.1102 1.1102 1.2446 1.2446 0.9835 0.9835 0.9443 0.6291 0.6291 0.7680 0.7680 0.2814 0.2814 0.6096 0.6096 0.1004 0.4185 0.4185 0.5166 0.0062 0.3794 0.3794 0.0489 0.1610 0.1610 0.3963 0.3508 0.2398 0.2398 0.1363 0.3220 0.2885 0.2885 0.2364 0.2364 0.2516 0.2516 0.1755 0.1755 0.1884 0.1741 0.1765 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1389.19222858 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404331.17260692 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.05717003 PAW double counting = 61316.11956295 -59694.68598607 entropy T*S EENTRO = -0.02712266 eigenvalues EBANDS = -2548.51070234 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.63153553 eV energy without entropy = -403.60441287 energy(sigma->0) = -403.62249464 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 160) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17638 total energy-change (2. order) :-0.4097570E-01 (-0.2714533E-02) number of electron 674.0000008 magnetization 25.6921790 augmentation part 200.2865613 magnetization 18.7981773 DIPCOR: dipole corrections for dipol direction 3 min pos 279, dipolmoment 0.000000 0.000000 0.307032 electrons x Angstroem Tr[quadrupol] -14394.670270 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002758 eV added-field ion interaction 32.794208 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86062E+00 rms(broyden)= 0.86055E+00 rms(prec ) = 0.87490E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4848 1.4318 1.4318 1.4129 1.0640 1.0640 1.0184 1.0184 0.8909 0.5905 0.5905 0.7099 0.7099 0.2582 0.2582 0.5414 0.5414 0.3221 0.3221 0.4719 0.4719 0.0127 0.3695 0.3695 0.0414 0.1022 0.1022 0.3177 0.3177 0.3309 0.1252 0.2904 0.2782 0.2450 0.2450 0.2117 0.2117 0.1649 0.1826 0.1769 0.1769 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1386.44374247 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404336.26624829 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.97132030 PAW double counting = 61320.65920926 -59699.16987688 entropy T*S EENTRO = -0.02722457 eigenvalues EBANDS = -2540.67935441 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.67251123 eV energy without entropy = -403.64528666 energy(sigma->0) = -403.66343637 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 161) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17920 total energy-change (2. order) :-0.2992913E+00 (-0.1144033E+00) number of electron 674.0000008 magnetization 25.6188302 augmentation part 200.4521545 magnetization 19.2252218 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 0.446000 electrons x Angstroem Tr[quadrupol] -14394.309039 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005819 eV added-field ion interaction 44.976000 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75769E+00 rms(broyden)= 0.75661E+00 rms(prec ) = 0.81494E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4821 1.3221 1.3221 1.2386 1.2386 1.0266 1.0266 1.1803 0.8856 0.5913 0.5913 0.7342 0.7342 0.2525 0.2525 0.6014 0.6014 0.5489 0.3238 0.3238 0.4344 0.4344 0.0232 0.0160 0.0848 0.0848 0.3304 0.3304 0.1255 0.3360 0.3169 0.2916 0.2916 0.2565 0.2453 0.2453 0.2110 0.2110 0.1602 0.1802 0.1802 0.1796 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1398.62247300 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404317.40456158 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.68273063 PAW double counting = 61144.58341793 -59523.24417904 entropy T*S EENTRO = -0.02471776 eigenvalues EBANDS = -2571.58288666 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.97180258 eV energy without entropy = -403.94708482 energy(sigma->0) = -403.96356332 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 162) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17920 total energy-change (2. order) :-0.4403363E+00 (-0.2685732E-01) number of electron 674.0000008 magnetization 25.4941556 augmentation part 200.2302499 magnetization 19.3961985 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.337252 electrons x Angstroem Tr[quadrupol] -14393.241656 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003328 eV added-field ion interaction 19.922232 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71025E+00 rms(broyden)= 0.70967E+00 rms(prec ) = 0.72730E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4862 1.5346 1.3701 1.3072 1.3072 1.0072 1.0072 1.0140 0.8271 0.2485 0.2485 0.7650 0.7650 0.5643 0.5643 0.6722 0.6722 0.3206 0.3206 0.0087 0.4338 0.4338 0.4431 0.4431 0.0694 0.0694 0.1857 0.1857 0.3475 0.3224 0.3224 0.1417 0.2416 0.2416 0.2876 0.1774 0.1774 0.1782 0.2102 0.2102 0.2713 0.2513 0.2513 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.57119665 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404326.06481555 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.23620853 PAW double counting = 61171.19110238 -59549.69671652 entropy T*S EENTRO = -0.02554522 eigenvalues EBANDS = -2538.01949008 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.41213891 eV energy without entropy = -404.38659370 energy(sigma->0) = -404.40362384 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 163) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17920 total energy-change (2. order) : 0.1022752E+00 (-0.1153999E-01) number of electron 674.0000008 magnetization 25.7628547 augmentation part 200.2832829 magnetization 19.6018057 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.393752 electrons x Angstroem Tr[quadrupol] -14393.386530 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004536 eV added-field ion interaction 30.308647 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70414E+00 rms(broyden)= 0.70408E+00 rms(prec ) = 0.71817E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4990 1.9147 1.3615 1.3615 1.2726 0.9210 0.9210 0.9120 0.9120 0.8678 0.8678 0.7163 0.7163 0.5655 0.5655 0.2490 0.2490 0.5418 0.5418 0.3510 0.3510 0.0199 0.4504 0.4504 0.0362 0.0620 0.1072 0.3597 0.1563 0.1563 0.3105 0.3105 0.3181 0.1786 0.1786 0.1796 0.2139 0.2139 0.3019 0.2561 0.2561 0.2565 0.2565 0.2705 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1383.95640391 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404318.56975609 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.36515469 PAW double counting = 61173.54937094 -59552.02184091 entropy T*S EENTRO = -0.02760640 eigenvalues EBANDS = -2555.95751078 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.30986374 eV energy without entropy = -404.28225734 energy(sigma->0) = -404.30066161 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 164) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17920 total energy-change (2. order) : 0.2855932E-01 (-0.1033265E-01) number of electron 674.0000008 magnetization 25.9538504 augmentation part 200.3420066 magnetization 19.5689289 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.459011 electrons x Angstroem Tr[quadrupol] -14393.154695 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006164 eV added-field ion interaction 39.440485 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74102E+00 rms(broyden)= 0.74097E+00 rms(prec ) = 0.75938E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5092 1.9402 1.4293 1.4293 1.3768 1.0105 1.0105 1.0262 1.0262 0.8247 0.8247 0.5775 0.5775 0.2453 0.2453 0.7293 0.5972 0.5972 0.3523 0.3523 0.0303 0.5235 0.4713 0.4713 0.0316 0.0651 0.0858 0.3554 0.3554 0.3740 0.1457 0.3172 0.3009 0.3009 0.1767 0.1767 0.1771 0.1771 0.2142 0.2142 0.2441 0.2441 0.2669 0.2669 0.2483 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1393.08661413 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404306.75130119 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.49892022 PAW double counting = 61178.34930454 -59556.81448117 entropy T*S EENTRO = -0.02786737 eigenvalues EBANDS = -2577.01841447 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.28130442 eV energy without entropy = -404.25343705 energy(sigma->0) = -404.27201529 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 165) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17547 total energy-change (2. order) : 0.1325377E+00 (-0.1886403E-02) number of electron 674.0000008 magnetization 24.7795466 augmentation part 200.3586523 magnetization 18.1834180 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 0.479902 electrons x Angstroem Tr[quadrupol] -14393.011646 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006738 eV added-field ion interaction 42.667379 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73047E+00 rms(broyden)= 0.73044E+00 rms(prec ) = 0.75020E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5211 2.1480 1.6524 1.0590 1.0590 1.1962 1.1962 0.9407 0.9407 0.7737 0.7737 0.3075 0.3075 0.5420 0.5420 0.6191 0.6191 0.5328 0.5328 0.0090 0.0179 0.3871 0.3871 0.3762 0.3762 0.1057 0.1057 0.3201 0.3201 0.2795 0.2795 0.2714 0.2714 0.2683 0.2435 0.1779 0.1779 0.1693 0.1781 0.1887 0.1887 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1396.31293377 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404301.20514517 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.68604070 PAW double counting = 61175.88309126 -59554.35064979 entropy T*S EENTRO = -0.02795936 eigenvalues EBANDS = -2585.84299903 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.14876672 eV energy without entropy = -404.12080736 energy(sigma->0) = -404.13944693 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 166) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17920 total energy-change (2. order) :-0.6625194E+00 (-0.9116035E-01) number of electron 674.0000008 magnetization 24.5950127 augmentation part 200.0619778 magnetization 19.3042716 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 0.299501 electrons x Angstroem Tr[quadrupol] -14393.900151 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002624 eV added-field ion interaction 27.521800 eV (added to PSCEN) Broyden mixing: rms(total) = 0.94394E+00 rms(broyden)= 0.94313E+00 rms(prec ) = 0.97118E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5216 2.1477 1.6655 1.0859 1.0859 1.1966 1.1966 0.9432 0.9432 0.7841 0.7841 0.5567 0.5567 0.3049 0.3049 0.6490 0.6490 0.5321 0.5321 0.0081 0.0189 0.4752 0.3692 0.3692 0.1155 0.1155 0.1840 0.1840 0.1725 0.1725 0.1766 0.1868 0.2638 0.2638 0.3653 0.3460 0.2358 0.2471 0.3162 0.3162 0.2903 0.2737 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1381.17146840 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404336.47022789 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.89387306 PAW double counting = 61189.03352994 -59567.34438909 entropy T*S EENTRO = -0.02451300 eigenvalues EBANDS = -2535.46694842 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.81128612 eV energy without entropy = -404.78677312 energy(sigma->0) = -404.80311512 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 167) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17920 total energy-change (2. order) : 0.7726811E+00 (-0.2126034E-01) number of electron 674.0000008 magnetization 24.7082280 augmentation part 200.1409079 magnetization 19.3918779 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 0.315218 electrons x Angstroem Tr[quadrupol] -14393.352414 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002907 eV added-field ion interaction 28.966096 eV (added to PSCEN) Broyden mixing: rms(total) = 0.96779E+00 rms(broyden)= 0.96776E+00 rms(prec ) = 0.99524E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5251 2.2331 1.6719 1.1440 1.1440 1.1746 1.1746 0.9997 0.9997 0.8029 0.8029 0.5678 0.5678 0.2824 0.2824 0.6682 0.6682 0.5240 0.5240 0.5086 0.0155 0.0074 0.3572 0.3572 0.0763 0.3742 0.3742 0.3616 0.1900 0.1900 0.1381 0.2535 0.2535 0.1698 0.1698 0.1766 0.1892 0.3191 0.2976 0.2710 0.2710 0.2463 0.2526 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1382.61548119 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404322.97236726 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.63141540 PAW double counting = 61146.33857863 -59524.86400270 entropy T*S EENTRO = -0.02357917 eigenvalues EBANDS = -2550.16005198 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.03860499 eV energy without entropy = -404.01502581 energy(sigma->0) = -404.03074526 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 168) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17917 total energy-change (2. order) : 0.1834306E+00 (-0.5664577E-02) number of electron 674.0000008 magnetization 24.6613546 augmentation part 200.1295203 magnetization 19.3726575 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 0.301727 electrons x Angstroem Tr[quadrupol] -14393.572978 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002663 eV added-field ion interaction 27.726345 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10196E+01 rms(broyden)= 0.10195E+01 rms(prec ) = 0.10409E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5330 1.9969 1.7876 1.4259 1.1584 1.1584 1.1773 1.1773 0.9512 0.7950 0.7950 0.8020 0.5643 0.5643 0.2213 0.2213 0.5600 0.5600 0.6075 0.4970 0.4970 0.0074 0.0261 0.4716 0.0590 0.3828 0.3828 0.2115 0.2115 0.3607 0.3427 0.1441 0.2323 0.2323 0.2914 0.2914 0.2738 0.2738 0.2385 0.2500 0.1993 0.1700 0.1738 0.1738 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1381.37597385 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404330.53343237 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.83483799 PAW double counting = 61156.48641762 -59535.13504422 entropy T*S EENTRO = -0.02469236 eigenvalues EBANDS = -2541.25515576 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.85517434 eV energy without entropy = -403.83048198 energy(sigma->0) = -403.84694355 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 169) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15480 total energy-change (2. order) : 0.7466024E-01 (-0.3285912E-03) number of electron 674.0000008 magnetization 24.8362824 augmentation part 200.1359521 magnetization 19.5674075 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 0.312908 electrons x Angstroem Tr[quadrupol] -14393.505384 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002864 eV added-field ion interaction 28.753796 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10053E+01 rms(broyden)= 0.10053E+01 rms(prec ) = 0.10265E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5451 2.0235 2.0235 1.6391 1.0853 1.0853 1.1739 1.1739 0.7850 0.7850 0.8982 0.8732 0.7839 0.7839 0.5352 0.5352 0.2300 0.2300 0.5971 0.5104 0.5104 0.0082 0.4819 0.0698 0.0698 0.3711 0.3711 0.3585 0.3427 0.2007 0.2007 0.1451 0.2387 0.2387 0.1620 0.1735 0.1735 0.1901 0.3010 0.3010 0.2498 0.2498 0.2868 0.2686 0.2686 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1382.40322391 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404327.79000707 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.89713654 PAW double counting = 61155.01476256 -59533.64376323 entropy T*S EENTRO = -0.02456763 eigenvalues EBANDS = -2545.03322007 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.78051409 eV energy without entropy = -403.75594646 energy(sigma->0) = -403.77232488 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 170) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16786 total energy-change (2. order) : 0.6221931E-01 (-0.8812828E-03) number of electron 674.0000008 magnetization 24.7418868 augmentation part 200.1082504 magnetization 19.4370456 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 0.293594 electrons x Angstroem Tr[quadrupol] -14393.715604 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002522 eV added-field ion interaction 26.978967 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10217E+01 rms(broyden)= 0.10217E+01 rms(prec ) = 0.10424E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5585 2.4650 1.6134 1.2740 1.2740 1.1539 1.1539 1.0793 0.8893 0.8893 0.8047 0.7527 0.7527 0.6632 0.5646 0.5646 0.3580 0.3580 0.0502 0.5002 0.5002 0.2155 0.2155 0.0896 0.2273 0.2273 0.1320 0.3489 0.3489 0.3363 0.1566 0.1838 0.1926 0.1926 0.2071 0.2897 0.2897 0.2826 0.2617 0.2342 0.2468 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1380.62873820 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404335.36227272 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.96144395 PAW double counting = 61161.80547337 -59540.44959043 entropy T*S EENTRO = -0.02474035 eigenvalues EBANDS = -2535.67326771 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.71829478 eV energy without entropy = -403.69355444 energy(sigma->0) = -403.71004800 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 171) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17920 total energy-change (2. order) : 0.2180497E+00 (-0.8695148E-01) number of electron 674.0000008 magnetization 24.3769780 augmentation part 200.1430117 magnetization 19.0636994 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 0.280279 electrons x Angstroem Tr[quadrupol] -14393.872124 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002298 eV added-field ion interaction 25.755456 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86526E+00 rms(broyden)= 0.86508E+00 rms(prec ) = 0.88472E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5615 2.4035 1.7142 1.2126 1.2126 1.2567 1.2567 1.0519 0.9678 0.8350 0.8350 0.7874 0.7874 0.4346 0.4346 0.5994 0.5994 0.6647 0.0498 0.4923 0.4923 0.1707 0.1707 0.1001 0.3523 0.3523 0.3615 0.1292 0.2363 0.2363 0.1499 0.1858 0.1858 0.1847 0.1980 0.3246 0.2456 0.2456 0.2783 0.2783 0.2832 0.2641 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1379.40545020 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404337.16635704 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.34759856 PAW double counting = 61144.39674597 -59523.18707311 entropy T*S EENTRO = -0.02576113 eigenvalues EBANDS = -2532.66676946 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.50024512 eV energy without entropy = -403.47448399 energy(sigma->0) = -403.49165808 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 172) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17920 total energy-change (2. order) :-0.1697215E+00 (-0.6198486E-02) number of electron 674.0000008 magnetization 24.2858914 augmentation part 200.1218934 magnetization 19.2131185 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 0.291866 electrons x Angstroem Tr[quadrupol] -14393.717373 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002492 eV added-field ion interaction 26.820231 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85610E+00 rms(broyden)= 0.85608E+00 rms(prec ) = 0.87657E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5713 2.2416 2.2416 1.0855 1.0855 1.1751 1.1751 1.1345 1.1345 1.0537 0.8617 0.7037 0.7037 0.7456 0.7456 0.4501 0.4501 0.6678 0.0411 0.4510 0.4510 0.4199 0.4199 0.1680 0.1680 0.3532 0.1427 0.1427 0.2363 0.2363 0.1514 0.1869 0.1869 0.1864 0.1976 0.3280 0.2455 0.2455 0.2833 0.2833 0.2643 0.2782 0.2721 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1380.47003181 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404334.39920349 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.13051787 PAW double counting = 61152.69967492 -59531.42113525 entropy T*S EENTRO = -0.02269706 eigenvalues EBANDS = -2536.52307627 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.66996658 eV energy without entropy = -403.64726952 energy(sigma->0) = -403.66240089 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 173) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16199 total energy-change (2. order) : 0.1378480E+00 (-0.7539828E-03) number of electron 674.0000008 magnetization 24.2870014 augmentation part 200.1189922 magnetization 19.2395698 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 0.291419 electrons x Angstroem Tr[quadrupol] -14393.660454 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002485 eV added-field ion interaction 26.779104 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84858E+00 rms(broyden)= 0.84857E+00 rms(prec ) = 0.86977E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5789 2.3857 2.0271 1.3255 1.3255 1.0763 1.0763 1.1136 1.0509 1.0509 1.0577 0.7616 0.7616 0.4878 0.4878 0.7361 0.6829 0.6829 0.0231 0.4899 0.4899 0.0928 0.0928 0.4541 0.4341 0.4341 0.1743 0.1743 0.3526 0.1508 0.3260 0.2938 0.2938 0.2421 0.2421 0.1798 0.1798 0.1915 0.2252 0.2252 0.2390 0.2779 0.2614 0.2614 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1380.42891171 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404333.62791663 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.24700491 PAW double counting = 61152.38341559 -59531.08226148 entropy T*S EENTRO = -0.02231422 eigenvalues EBANDS = -2537.25487938 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.53211861 eV energy without entropy = -403.50980439 energy(sigma->0) = -403.52468054 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 174) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9377 total energy-change (2. order) : 0.1396807E-01 (-0.1574155E-04) number of electron 674.0000008 magnetization 24.3066575 augmentation part 200.1189881 magnetization 19.2591764 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 0.291332 electrons x Angstroem Tr[quadrupol] -14393.660205 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002483 eV added-field ion interaction 26.771168 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84895E+00 rms(broyden)= 0.84895E+00 rms(prec ) = 0.87017E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5702 2.3695 2.0608 1.3392 1.3392 1.1203 1.1203 1.0905 1.0905 1.0096 1.0096 0.7644 0.7644 0.5071 0.5071 0.7317 0.7155 0.6417 0.4955 0.4955 0.0668 0.0668 0.4648 0.4648 0.0491 0.0491 0.4049 0.2177 0.2177 0.3471 0.3040 0.3040 0.2864 0.2864 0.1553 0.2466 0.2466 0.1740 0.1740 0.1892 0.2076 0.2194 0.2654 0.2540 0.2540 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1380.42097743 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404333.63731872 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.26270520 PAW double counting = 61152.43153558 -59531.13055126 entropy T*S EENTRO = -0.02230643 eigenvalues EBANDS = -2537.23911325 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.51815054 eV energy without entropy = -403.49584411 energy(sigma->0) = -403.51071507 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 175) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12467 total energy-change (2. order) : 0.1302214E-02 (-0.5847389E-04) number of electron 674.0000008 magnetization 25.3691267 augmentation part 200.1132173 magnetization 20.3142666 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 0.284840 electrons x Angstroem Tr[quadrupol] -14393.688805 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002374 eV added-field ion interaction 26.174575 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85118E+00 rms(broyden)= 0.85118E+00 rms(prec ) = 0.87310E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5634 1.8692 1.8692 1.4899 1.3565 0.9777 0.9777 0.9631 0.9081 0.9081 0.6986 0.6986 0.7365 0.7365 0.7004 0.6245 0.6245 0.0221 0.5236 0.5236 0.0394 0.2368 0.2368 0.3867 0.3867 0.4008 0.3042 0.3042 0.1623 0.1623 0.1709 0.1709 0.1918 0.3114 0.2981 0.2855 0.2855 0.2321 0.2470 0.2470 0.2661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1379.82449418 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404335.33598620 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.26638397 PAW double counting = 61152.48051909 -59531.18087266 entropy T*S EENTRO = -0.02233913 eigenvalues EBANDS = -2534.94496847 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.51684833 eV energy without entropy = -403.49450920 energy(sigma->0) = -403.50940195 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 176) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17920 total energy-change (2. order) : 0.2377891E-01 (-0.4217903E-01) number of electron 674.0000008 magnetization 25.3944364 augmentation part 199.8705389 magnetization 19.5099384 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 0.133981 electrons x Angstroem Tr[quadrupol] -14395.196358 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000525 eV added-field ion interaction 12.311848 eV (added to PSCEN) Broyden mixing: rms(total) = 0.82999E+00 rms(broyden)= 0.82961E+00 rms(prec ) = 0.87253E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5664 1.9213 1.9213 1.4887 1.3642 1.0075 1.0075 1.0168 0.8707 0.8707 0.6846 0.6846 0.7492 0.7492 0.7165 0.6727 0.6727 0.0387 0.4859 0.4859 0.5040 0.0212 0.3788 0.3788 0.2369 0.2369 0.3668 0.1621 0.1621 0.1651 0.1825 0.1825 0.3194 0.3194 0.3264 0.3264 0.2333 0.2460 0.2460 0.2882 0.2659 0.2659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.96361578 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404380.75713964 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.42362170 PAW double counting = 61231.27738348 -59609.98045880 entropy T*S EENTRO = -0.02959714 eigenvalues EBANDS = -2475.78641570 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.49306942 eV energy without entropy = -403.46347228 energy(sigma->0) = -403.48320371 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 177) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17920 total energy-change (2. order) :-0.2124747E-01 (-0.6805167E-02) number of electron 674.0000008 magnetization 25.2417754 augmentation part 199.7957222 magnetization 19.1692900 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 0.103717 electrons x Angstroem Tr[quadrupol] -14395.273267 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000315 eV added-field ion interaction 9.530779 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89072E+00 rms(broyden)= 0.89061E+00 rms(prec ) = 0.94764E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5645 1.9474 1.9474 1.4887 1.3781 1.0429 1.0429 0.9971 0.8803 0.8803 0.6717 0.6717 0.7564 0.7564 0.7214 0.6661 0.6661 0.3172 0.3172 0.0120 0.0203 0.5634 0.4839 0.4839 0.3789 0.3789 0.1575 0.1575 0.3130 0.3130 0.1740 0.1740 0.1843 0.3215 0.3215 0.3309 0.2110 0.2416 0.2416 0.2907 0.2765 0.2652 0.2652 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.18275652 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404385.20366943 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.43830883 PAW double counting = 61235.72514464 -59614.45806640 entropy T*S EENTRO = -0.02575792 eigenvalues EBANDS = -2468.56895402 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.51431689 eV energy without entropy = -403.48855897 energy(sigma->0) = -403.50573092 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 178) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17908 total energy-change (2. order) : 0.1742459E+00 (-0.4132032E-02) number of electron 674.0000008 magnetization 25.2326779 augmentation part 199.7851883 magnetization 19.2441923 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 0.099676 electrons x Angstroem Tr[quadrupol] -14395.373088 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000291 eV added-field ion interaction 9.159479 eV (added to PSCEN) Broyden mixing: rms(total) = 0.93887E+00 rms(broyden)= 0.93885E+00 rms(prec ) = 0.99234E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5657 1.9516 1.9516 1.4939 1.3848 1.0924 1.0924 0.9526 0.6702 0.6702 0.8686 0.8686 0.7816 0.7816 0.7419 0.7419 0.7247 0.3782 0.3782 0.0481 0.5385 0.5385 0.4078 0.4078 0.0464 0.3685 0.3204 0.3204 0.3386 0.3386 0.1517 0.1617 0.1617 0.2339 0.2339 0.1816 0.1929 0.1929 0.2748 0.2748 0.2902 0.2481 0.2635 0.2635 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.81148081 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404386.73665480 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.60053692 PAW double counting = 61236.10618376 -59614.87150390 entropy T*S EENTRO = -0.02391154 eigenvalues EBANDS = -2466.62212315 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.34007101 eV energy without entropy = -403.31615947 energy(sigma->0) = -403.33210050 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 179) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17759 total energy-change (2. order) : 0.1848951E+00 (-0.1602505E-02) number of electron 674.0000008 magnetization 25.3241545 augmentation part 199.7833994 magnetization 19.3230151 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.077290 electrons x Angstroem Tr[quadrupol] -14395.191366 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000175 eV added-field ion interaction 5.257531 eV (added to PSCEN) Broyden mixing: rms(total) = 0.97250E+00 rms(broyden)= 0.97250E+00 rms(prec ) = 0.10297E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5834 1.9787 1.9787 1.4427 1.4427 1.3009 1.3009 0.7794 0.7794 0.9695 0.9695 0.8612 0.8612 0.7416 0.7416 0.7716 0.7296 0.5370 0.5370 0.0219 0.5030 0.5030 0.0593 0.3880 0.3880 0.2422 0.2422 0.1358 0.3747 0.3266 0.3266 0.3507 0.3507 0.1573 0.1741 0.1741 0.1812 0.1953 0.2799 0.2799 0.2908 0.2295 0.2477 0.2584 0.2665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.90964848 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404386.21962142 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.79507782 PAW double counting = 61231.81037096 -59610.60527776 entropy T*S EENTRO = -0.02311184 eigenvalues EBANDS = -2463.21818304 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.15517591 eV energy without entropy = -403.13206407 energy(sigma->0) = -403.14747196 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 180) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17780 total energy-change (2. order) : 0.2683017E+00 (-0.2565853E-02) number of electron 674.0000008 magnetization 25.8671913 augmentation part 199.7957197 magnetization 19.8249193 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.067540 electrons x Angstroem Tr[quadrupol] -14395.106574 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000133 eV added-field ion interaction 3.788237 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10371E+01 rms(broyden)= 0.10371E+01 rms(prec ) = 0.10925E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5893 1.9556 1.8077 1.4980 1.4980 1.4009 1.3113 0.6111 0.6111 0.8521 0.8521 0.8533 0.7388 0.7388 0.7797 0.7363 0.6598 0.6598 0.0735 0.4731 0.4731 0.0498 0.4464 0.2483 0.2483 0.3222 0.3222 0.1605 0.1605 0.1671 0.1858 0.1858 0.3379 0.3261 0.2123 0.2994 0.2715 0.2715 0.2704 0.2465 0.2545 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.44039626 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404388.10792655 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.06795575 PAW double counting = 61224.56243079 -59603.41772351 entropy T*S EENTRO = -0.02283943 eigenvalues EBANDS = -2459.80508841 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.88687419 eV energy without entropy = -402.86403476 energy(sigma->0) = -402.87926105 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 181) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17920 total energy-change (2. order) : 0.5713169E+00 (-0.2587867E-01) number of electron 674.0000008 magnetization 25.9704402 augmentation part 200.0154958 magnetization 20.1589724 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.082379 electrons x Angstroem Tr[quadrupol] -14395.176704 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000199 eV added-field ion interaction 4.128963 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12271E+01 rms(broyden)= 0.12270E+01 rms(prec ) = 0.12603E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5888 1.9498 1.8421 1.5077 1.5077 1.3981 1.3068 0.6127 0.6127 0.8858 0.8858 0.8507 0.7452 0.7452 0.0762 0.7828 0.7664 0.6841 0.6841 0.0466 0.4499 0.4499 0.2499 0.2499 0.4384 0.4012 0.3879 0.1594 0.1594 0.1634 0.1846 0.1846 0.2212 0.3390 0.2765 0.2765 0.2967 0.2967 0.2463 0.2728 0.2728 0.2733 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.78105694 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404384.21783834 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.56993900 PAW double counting = 61260.87387994 -59639.92539409 entropy T*S EENTRO = -0.02634308 eigenvalues EBANDS = -2463.76677860 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.31555733 eV energy without entropy = -402.28921425 energy(sigma->0) = -402.30677631 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 182) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17920 total energy-change (2. order) : 0.1492635E+00 (-0.9850274E-02) number of electron 674.0000008 magnetization 25.8240041 augmentation part 199.9186969 magnetization 19.8197434 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.036825 electrons x Angstroem Tr[quadrupol] -14395.616447 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000040 eV added-field ion interaction 1.735849 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12884E+01 rms(broyden)= 0.12884E+01 rms(prec ) = 0.13259E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6035 1.9753 1.8245 1.6498 1.6498 1.5225 1.3369 0.6676 0.6676 0.9237 0.9237 0.9163 0.7685 0.7685 0.8285 0.7824 0.7019 0.7019 0.0331 0.5588 0.4675 0.4675 0.0344 0.4437 0.2531 0.2531 0.3406 0.3406 0.1520 0.1520 0.1634 0.1850 0.1850 0.3098 0.3098 0.2841 0.2841 0.2258 0.2258 0.2855 0.2682 0.2682 0.2461 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.38810173 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404397.11420777 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.69959277 PAW double counting = 61254.56718575 -59633.61387761 entropy T*S EENTRO = -0.02436271 eigenvalues EBANDS = -2448.46464692 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.16629387 eV energy without entropy = -402.14193116 energy(sigma->0) = -402.15817297 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 183) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17920 total energy-change (2. order) :-0.3019422E+00 (-0.1061961E-01) number of electron 674.0000008 magnetization 25.4322604 augmentation part 199.8921520 magnetization 19.3717615 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.007685 electrons x Angstroem Tr[quadrupol] -14395.953192 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction -0.408116 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14608E+01 rms(broyden)= 0.14608E+01 rms(prec ) = 0.14993E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6214 2.1280 2.0078 1.8626 1.6649 1.6649 1.3316 0.6794 0.6794 0.9760 0.9760 0.9482 0.7617 0.7617 0.8058 0.8058 0.7131 0.7131 0.0578 0.5829 0.4819 0.4819 0.0374 0.4494 0.4311 0.2598 0.2598 0.3127 0.3127 0.3277 0.3277 0.1523 0.1523 0.1756 0.1756 0.1928 0.2062 0.2302 0.3002 0.2655 0.2655 0.2745 0.2745 0.2516 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.24417514 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404407.31435901 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.44989136 PAW double counting = 61246.94405336 -59626.03024791 entropy T*S EENTRO = -0.02119062 eigenvalues EBANDS = -2436.13647925 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.46823603 eV energy without entropy = -402.44704541 energy(sigma->0) = -402.46117249 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 184) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17920 total energy-change (2. order) :-0.1164893E+01 (-0.2992368E-01) number of electron 674.0000008 magnetization 24.8041252 augmentation part 199.8211067 magnetization 18.6964670 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.118898 electrons x Angstroem Tr[quadrupol] -14397.027775 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000414 eV added-field ion interaction -5.959301 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18134E+01 rms(broyden)= 0.18133E+01 rms(prec ) = 0.18571E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6331 2.7932 2.0055 1.6805 1.5559 1.5559 1.4189 0.6948 0.6948 1.0127 1.0127 0.9662 0.9662 0.9014 0.7293 0.7293 0.7668 0.6479 0.6050 0.6050 0.0014 0.4829 0.4829 0.0412 0.2877 0.2877 0.4465 0.1514 0.1514 0.1753 0.1836 0.1836 0.1904 0.3319 0.3319 0.3315 0.2275 0.3129 0.2983 0.2483 0.2765 0.2765 0.2670 0.2670 0.2809 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.69257784 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404433.85968611 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.47286497 PAW double counting = 61235.41872130 -59614.56673804 entropy T*S EENTRO = -0.01828398 eigenvalues EBANDS = -2404.16850578 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.63312891 eV energy without entropy = -403.61484492 energy(sigma->0) = -403.62703425 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 185) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17920 total energy-change (2. order) :-0.1374283E+01 (-0.5119221E-01) number of electron 674.0000008 magnetization 25.2194683 augmentation part 199.7585207 magnetization 19.0755162 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.209202 electrons x Angstroem Tr[quadrupol] -14397.852896 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001280 eV added-field ion interaction -8.612920 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21984E+01 rms(broyden)= 0.21984E+01 rms(prec ) = 0.22418E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6372 3.0592 1.8193 1.5807 1.5807 1.5308 1.3204 0.7098 0.7098 0.9861 0.9861 0.8681 0.8681 0.8705 0.7807 0.6100 0.6100 0.6169 0.3300 0.3300 0.0323 0.0736 0.4096 0.4096 0.4169 0.3914 0.1332 0.1564 0.3299 0.3299 0.1762 0.1875 0.1970 0.3087 0.2172 0.2880 0.2562 0.2562 0.2704 0.2360 0.2452 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.03809244 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404457.88955919 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.28415811 PAW double counting = 61201.95064683 -59581.14456729 entropy T*S EENTRO = -0.01602598 eigenvalues EBANDS = -2377.62607780 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.00741199 eV energy without entropy = -404.99138601 energy(sigma->0) = -405.00207000 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 186) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17920 total energy-change (2. order) : 0.2550408E+00 (-0.7782339E-02) number of electron 674.0000008 magnetization 25.3078407 augmentation part 199.7119858 magnetization 19.0234432 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.240855 electrons x Angstroem Tr[quadrupol] -14397.903063 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001697 eV added-field ion interaction -9.197475 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20560E+01 rms(broyden)= 0.20560E+01 rms(prec ) = 0.21098E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6371 3.3002 1.7716 1.5688 1.5485 1.5485 1.3214 0.7391 0.7391 0.9999 0.9999 0.8849 0.8849 0.8702 0.7720 0.6277 0.6277 0.5949 0.3532 0.3532 0.0335 0.4218 0.4218 0.0731 0.4338 0.3897 0.3396 0.3396 0.1381 0.2256 0.2256 0.1721 0.1824 0.1824 0.1903 0.2282 0.2282 0.2460 0.3028 0.2910 0.2689 0.2790 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.45312054 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404461.98362658 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.64277821 PAW double counting = 61228.98520298 -59608.10013256 entropy T*S EENTRO = -0.01876305 eigenvalues EBANDS = -2373.12687163 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.75237121 eV energy without entropy = -404.73360815 energy(sigma->0) = -404.74611686 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 187) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17864 total energy-change (2. order) :-0.6298488E-01 (-0.2072936E-02) number of electron 674.0000008 magnetization 25.2317281 augmentation part 199.7097651 magnetization 18.8654561 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.256156 electrons x Angstroem Tr[quadrupol] -14398.232891 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001920 eV added-field ion interaction -9.017463 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21337E+01 rms(broyden)= 0.21337E+01 rms(prec ) = 0.21838E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6375 3.3288 1.8785 1.5522 1.5522 1.5121 1.3351 0.7627 0.7627 1.0031 1.0031 0.9274 0.9274 0.8671 0.7703 0.6580 0.6580 0.3792 0.3792 0.5134 0.5134 0.0354 0.4238 0.4238 0.0847 0.3880 0.2630 0.2630 0.3382 0.3382 0.1419 0.1565 0.1723 0.1880 0.1880 0.3021 0.2931 0.2140 0.2784 0.2639 0.2514 0.2415 0.2415 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.63290976 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404468.08945344 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.58034106 PAW double counting = 61229.52138828 -59608.65616084 entropy T*S EENTRO = -0.01880246 eigenvalues EBANDS = -2367.18149935 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.81535609 eV energy without entropy = -404.79655363 energy(sigma->0) = -404.80908861 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 188) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15221 total energy-change (2. order) :-0.1409582E-01 (-0.2167419E-03) number of electron 674.0000008 magnetization 25.2003325 augmentation part 199.7151832 magnetization 18.8785528 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.248730 electrons x Angstroem Tr[quadrupol] -14398.159603 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001810 eV added-field ion interaction -8.756058 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21085E+01 rms(broyden)= 0.21085E+01 rms(prec ) = 0.21585E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6431 3.3239 1.9314 1.6037 1.6037 1.5588 1.3902 0.8007 0.8007 1.0589 1.0589 0.7422 0.7422 0.8726 0.8178 0.8178 0.7493 0.6133 0.6133 0.0075 0.2991 0.2991 0.0649 0.4102 0.4102 0.4340 0.4340 0.4003 0.1315 0.3359 0.3359 0.1502 0.1698 0.1828 0.1876 0.3071 0.2026 0.2962 0.2155 0.2732 0.2639 0.2433 0.2494 0.2494 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.89442440 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404465.87125863 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.56894748 PAW double counting = 61226.97671588 -59606.10590883 entropy T*S EENTRO = -0.01884874 eigenvalues EBANDS = -2369.66944437 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.82945192 eV energy without entropy = -404.81060318 energy(sigma->0) = -404.82316900 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 189) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11662 total energy-change (2. order) : 0.2479667E-02 (-0.3038820E-04) number of electron 674.0000008 magnetization 25.4588799 augmentation part 199.7159731 magnetization 19.1597915 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.247527 electrons x Angstroem Tr[quadrupol] -14398.156159 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001792 eV added-field ion interaction -8.713697 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21032E+01 rms(broyden)= 0.21032E+01 rms(prec ) = 0.21531E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6430 3.3450 1.9736 1.5328 1.5328 1.5931 1.4470 0.8193 0.8193 1.0612 1.0612 0.8049 0.8049 0.8727 0.8727 0.8765 0.7245 0.6396 0.6396 0.0302 0.2772 0.2772 0.5113 0.0588 0.4182 0.4182 0.4181 0.4002 0.1299 0.1479 0.3362 0.3362 0.1705 0.1866 0.1866 0.2047 0.2047 0.3149 0.2481 0.2481 0.2422 0.2560 0.2933 0.2774 0.2774 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.93680317 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404465.67818352 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.57040948 PAW double counting = 61226.40481357 -59605.53359264 entropy T*S EENTRO = -0.01866075 eigenvalues EBANDS = -2369.90448245 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.82697225 eV energy without entropy = -404.80831149 energy(sigma->0) = -404.82075200 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 190) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17867 total energy-change (2. order) :-0.1154554E+00 (-0.2162770E-02) number of electron 674.0000008 magnetization 25.8970256 augmentation part 199.7186222 magnetization 19.3627109 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.250568 electrons x Angstroem Tr[quadrupol] -14398.165524 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001837 eV added-field ion interaction -8.820769 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21565E+01 rms(broyden)= 0.21565E+01 rms(prec ) = 0.22044E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6374 3.3891 1.8150 1.4606 1.4606 1.4834 1.2677 1.2677 0.7572 0.7572 0.9119 0.9119 0.7725 0.7420 0.7420 0.5590 0.5590 0.6590 0.0239 0.4673 0.4673 0.0664 0.4168 0.3652 0.3652 0.1990 0.1990 0.1645 0.1706 0.1706 0.3129 0.3129 0.2029 0.2029 0.2406 0.2406 0.2569 0.2569 0.3001 0.2864 0.2919 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.82968667 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404466.34152964 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.48368704 PAW double counting = 61227.07964852 -59606.22826222 entropy T*S EENTRO = -0.01997651 eigenvalues EBANDS = -2369.14160238 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.94242762 eV energy without entropy = -404.92245111 energy(sigma->0) = -404.93576878 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 191) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17920 total energy-change (2. order) : 0.1360646E+00 (-0.3095777E-01) number of electron 674.0000008 magnetization 26.3539693 augmentation part 199.7735527 magnetization 19.4783788 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.280616 electrons x Angstroem Tr[quadrupol] -14398.507036 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002304 eV added-field ion interaction -8.204048 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23210E+01 rms(broyden)= 0.23210E+01 rms(prec ) = 0.23812E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6463 3.2582 1.9368 1.6044 1.3938 1.3938 1.2743 1.2743 0.7543 0.7543 0.9345 0.9345 0.6775 0.6775 0.8318 0.7810 0.7810 0.6565 0.6565 0.0557 0.0557 0.4201 0.4201 0.4051 0.4051 0.3426 0.3426 0.1857 0.1857 0.1645 0.1717 0.1717 0.2171 0.2171 0.3090 0.2999 0.2879 0.2909 0.2372 0.2372 0.2503 0.2503 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.44594112 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404469.64210838 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.82377611 PAW double counting = 61179.26580947 -59558.53052478 entropy T*S EENTRO = -0.01747337 eigenvalues EBANDS = -2366.54770412 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.80636306 eV energy without entropy = -404.78888969 energy(sigma->0) = -404.80053861 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 192) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17920 total energy-change (2. order) : 0.2810746E+00 (-0.8646340E-02) number of electron 674.0000008 magnetization 26.8950936 augmentation part 199.7878698 magnetization 19.7205725 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.268162 electrons x Angstroem Tr[quadrupol] -14398.507971 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002104 eV added-field ion interaction -7.039822 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22337E+01 rms(broyden)= 0.22337E+01 rms(prec ) = 0.22857E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6518 2.9766 2.1982 1.7684 1.4425 1.4425 0.7728 0.7728 1.3058 1.1764 1.1764 0.9086 0.9086 0.6480 0.6480 0.7676 0.7450 0.7450 0.6532 0.0204 0.0790 0.4666 0.4075 0.4075 0.4116 0.3576 0.3576 0.1668 0.1668 0.1692 0.1871 0.1871 0.2275 0.2275 0.3203 0.3203 0.2161 0.2957 0.2957 0.2878 0.2378 0.2536 0.2536 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.61036674 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404466.31074200 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.00664031 PAW double counting = 61189.65440215 -59568.89449439 entropy T*S EENTRO = -0.01947757 eigenvalues EBANDS = -2370.96790458 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.52528845 eV energy without entropy = -404.50581088 energy(sigma->0) = -404.51879593 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 193) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17920 total energy-change (2. order) : 0.2619684E+00 (-0.8650738E-02) number of electron 674.0000008 magnetization 27.3085366 augmentation part 199.8256191 magnetization 19.7122119 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.238564 electrons x Angstroem Tr[quadrupol] -14398.202223 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001665 eV added-field ion interaction -5.551035 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21685E+01 rms(broyden)= 0.21685E+01 rms(prec ) = 0.22177E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6629 2.5784 2.5784 2.0148 1.5810 1.5810 1.3131 1.1972 1.1972 0.7701 0.7701 0.9031 0.9031 0.7888 0.7888 0.8164 0.0801 0.6128 0.6128 0.6525 0.6281 0.0882 0.4124 0.4124 0.4042 0.3735 0.3453 0.3453 0.1679 0.1679 0.1684 0.1839 0.1839 0.2216 0.2216 0.2163 0.3107 0.3107 0.2988 0.2891 0.2721 0.2381 0.2530 0.2530 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.09959245 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404458.31857816 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.25202122 PAW double counting = 61193.54817452 -59572.74540906 entropy T*S EENTRO = -0.02126610 eigenvalues EBANDS = -2380.47377585 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.26332008 eV energy without entropy = -404.24205399 energy(sigma->0) = -404.25623138 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 194) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17920 total energy-change (2. order) : 0.5883020E+00 (-0.3070723E-01) number of electron 674.0000008 magnetization 28.1883785 augmentation part 199.9446113 magnetization 20.3201102 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.123066 electrons x Angstroem Tr[quadrupol] -14396.953538 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000443 eV added-field ion interaction -2.863575 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18454E+01 rms(broyden)= 0.18454E+01 rms(prec ) = 0.18874E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6666 2.7550 2.7550 1.9607 1.6465 1.6465 1.3031 0.7525 0.7525 1.2453 1.1538 0.1861 0.8811 0.8811 0.7916 0.7916 0.8307 0.6016 0.6016 0.7127 0.6235 0.0931 0.4047 0.4047 0.4035 0.3905 0.3905 0.3301 0.3301 0.1862 0.1862 0.1599 0.1737 0.1737 0.1963 0.2234 0.2234 0.2374 0.2537 0.2537 0.2583 0.2865 0.3007 0.3007 0.2975 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.78827410 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404428.70333043 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.78835454 PAW double counting = 61189.56520736 -59568.61672899 entropy T*S EENTRO = -0.02474331 eigenvalues EBANDS = -2412.86797221 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.67501805 eV energy without entropy = -403.65027474 energy(sigma->0) = -403.66677028 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 195) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17918 total energy-change (2. order) : 0.1629056E+00 (-0.1121121E-01) number of electron 674.0000008 magnetization 29.7915255 augmentation part 199.9967508 magnetization 21.3179001 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.087487 electrons x Angstroem Tr[quadrupol] -14396.481964 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000224 eV added-field ion interaction -1.513642 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17531E+01 rms(broyden)= 0.17531E+01 rms(prec ) = 0.17901E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6265 2.0166 2.0166 1.7107 1.4642 1.3370 1.1971 1.1971 0.7961 0.7961 0.8901 0.8901 0.8774 0.8330 0.3382 0.3382 0.7027 0.6330 0.6330 0.5724 0.5724 0.0383 0.4139 0.4139 0.3967 0.1429 0.1667 0.1791 0.1922 0.1922 0.3553 0.2622 0.2622 0.2315 0.3122 0.3122 0.3045 0.2861 0.2755 0.2552 0.2552 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.13842696 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404421.82094925 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.07634357 PAW double counting = 61203.57579556 -59582.55852811 entropy T*S EENTRO = -0.02608155 eigenvalues EBANDS = -2421.29304047 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.51211241 eV energy without entropy = -403.48603086 energy(sigma->0) = -403.50341856 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 196) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17920 total energy-change (2. order) : 0.1619535E+01 (-0.4635412E-01) number of electron 674.0000008 magnetization 30.1576426 augmentation part 200.1081833 magnetization 21.0574334 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.001536 electrons x Angstroem Tr[quadrupol] -14395.108794 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.021986 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13376E+01 rms(broyden)= 0.13375E+01 rms(prec ) = 0.13803E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6190 2.0154 2.0154 1.7377 1.4492 1.3687 1.2257 1.2257 0.8196 0.8196 0.8947 0.8947 0.8762 0.8446 0.3202 0.3202 0.7065 0.6049 0.6049 0.6070 0.5875 0.0812 0.0812 0.4156 0.4156 0.4167 0.1527 0.3552 0.1696 0.1823 0.1962 0.2339 0.2339 0.3310 0.2316 0.3052 0.3052 0.2864 0.2711 0.2711 0.2504 0.2538 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.67427892 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404395.02928158 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.67719354 PAW double counting = 61244.79722736 -59623.68760579 entropy T*S EENTRO = -0.02011708 eigenvalues EBANDS = -2449.70019403 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.89257777 eV energy without entropy = -401.87246069 energy(sigma->0) = -401.88587207 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 197) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17918 total energy-change (2. order) :-0.7338374E-01 (-0.3971900E-02) number of electron 674.0000008 magnetization 30.2766209 augmentation part 200.0804589 magnetization 20.9469967 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.016821 electrons x Angstroem Tr[quadrupol] -14395.282366 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000008 eV added-field ion interaction 0.190647 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13487E+01 rms(broyden)= 0.13487E+01 rms(prec ) = 0.13781E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6287 2.0731 2.0731 1.6713 1.4500 1.3722 1.2415 1.2415 0.9110 0.9110 0.5129 0.5129 0.8369 0.8369 0.9023 0.8361 0.6938 0.6938 0.6287 0.6287 0.0330 0.5117 0.5117 0.4109 0.4109 0.3742 0.1544 0.1544 0.2362 0.2362 0.1678 0.1817 0.1878 0.3292 0.3134 0.3134 0.3053 0.2297 0.2830 0.2680 0.2519 0.2565 0.2565 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.84293113 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404401.05130472 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.62598301 PAW double counting = 61252.69591609 -59631.54114457 entropy T*S EENTRO = -0.01857677 eigenvalues EBANDS = -2443.91568657 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.96596151 eV energy without entropy = -401.94738473 energy(sigma->0) = -401.95976925 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 198) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15542 total energy-change (2. order) : 0.2066351E-01 (-0.1858190E-03) number of electron 674.0000008 magnetization 30.7445494 augmentation part 200.0755432 magnetization 21.3445635 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.015262 electrons x Angstroem Tr[quadrupol] -14395.233306 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000007 eV added-field ion interaction 0.172974 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13393E+01 rms(broyden)= 0.13393E+01 rms(prec ) = 0.13697E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6351 2.0557 2.0557 1.2638 1.2638 1.5256 1.3574 1.2971 1.2971 1.2445 0.7822 0.7822 0.9181 0.0192 0.8043 0.7356 0.7356 0.7350 0.6048 0.6048 0.6321 0.6321 0.0561 0.4641 0.4304 0.4304 0.1633 0.1674 0.1843 0.1843 0.2242 0.2242 0.3465 0.3120 0.3120 0.3220 0.3055 0.3055 0.2269 0.2805 0.2716 0.2468 0.2468 0.2565 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.82525992 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404400.82407395 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.65905009 PAW double counting = 61253.97480111 -59632.80556000 entropy T*S EENTRO = -0.01806051 eigenvalues EBANDS = -2444.15263554 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.94529800 eV energy without entropy = -401.92723749 energy(sigma->0) = -401.93927783 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 199) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17547 total energy-change (2. order) : 0.8553300E-01 (-0.8957945E-03) number of electron 674.0000008 magnetization 31.6267849 augmentation part 200.0678159 magnetization 22.0044719 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.032508 electrons x Angstroem Tr[quadrupol] -14395.040178 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000031 eV added-field ion interaction 0.368440 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12962E+01 rms(broyden)= 0.12962E+01 rms(prec ) = 0.13255E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6545 2.0985 2.0985 1.6323 1.6323 1.5038 1.3365 1.3002 1.3002 1.1594 0.8540 0.8540 0.8809 0.8411 0.8411 0.7274 0.7274 0.6144 0.6144 0.5898 0.5898 0.4128 0.4128 0.0546 0.4410 0.4069 0.4069 0.1374 0.1666 0.1757 0.3514 0.1865 0.1996 0.2144 0.2453 0.2453 0.3223 0.3069 0.3069 0.2888 0.2888 0.2699 0.2510 0.2510 0.2584 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.02070126 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404398.89895373 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.78112920 PAW double counting = 61257.22271480 -59636.01093904 entropy T*S EENTRO = -0.01593132 eigenvalues EBANDS = -2446.35440707 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.85976500 eV energy without entropy = -401.84383368 energy(sigma->0) = -401.85445456 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 200) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17656 total energy-change (2. order) : 0.6900843E-01 (-0.1001989E-02) number of electron 674.0000008 magnetization 31.6267849 augmentation part 200.0678159 magnetization 22.0044719 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.051245 electrons x Angstroem Tr[quadrupol] -14394.791762 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000077 eV added-field ion interaction 0.580814 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.23302981 Ewald energy TEWEN = 354403.44528758 -Hartree energ DENC = -404396.14863536 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.92483875 PAW double counting = 61258.89848068 -59637.65971986 entropy T*S EENTRO = -0.01192808 eigenvalues EBANDS = -2449.42274340 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.79075656 eV energy without entropy = -401.77882848 energy(sigma->0) = -401.78678054 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.2059 0.5201 0.7215 0.9698 (the norm of the test charge is 1.0000) 1 -73.8609 2 -73.9586 3 -73.8136 4 -73.7574 5 -73.8394 6 -73.7260 7 -73.8078 8 -73.8595 9 -73.6817 10 -73.7188 11 -73.7741 12 -73.6743 13 -73.7718 14 -73.8507 15 -73.8010 16 -73.7572 17 -74.2401 18 -74.2340 19 -74.2746 20 -74.0406 21 -74.3682 22 -74.3131 23 -74.3238 24 -74.0633 25 -74.0821 26 -74.3299 27 -74.2274 28 -73.8564 29 -74.2640 30 -74.1709 31 -74.0718 32 -74.1513 33 -74.1609 34 -74.2995 35 -74.1103 36 -74.1395 37 -74.3206 38 -74.2542 39 -74.1979 40 -74.1645 41 -74.3602 42 -74.1251 43 -74.2070 44 -74.2238 45 -74.2542 46 -74.2909 47 -74.2946 48 -74.2287 49 -73.8020 50 -73.6874 51 -73.7142 52 -73.8324 53 -73.8086 54 -73.8160 55 -73.8192 56 -73.7998 57 -73.7113 58 -73.7680 59 -73.7615 60 -73.8398 61 -73.7609 62 -73.7283 63 -73.6888 64 -73.8413 65 -37.3878 66 -41.6190 67 -39.4061 68 -39.7037 69 -76.8052 70 -76.5016 71 -76.7080 72 -75.3114 73 -95.3173 E-fermi : -0.0907 XC(G=0): -3.7629 alpha+bet : -5.3829 Fermi energy: -0.0907388333 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.0592 1.00000 2 -20.7581 1.00000 3 -20.4608 1.00000 4 -19.3262 1.00000 5 -12.3197 1.00000 6 -9.7827 1.00000 7 -9.1629 1.00000 8 -8.4341 1.00000 9 -8.0695 1.00000 10 -7.9664 1.00000 11 -7.9604 1.00000 12 -7.9562 1.00000 13 -7.9315 1.00000 14 -7.9267 1.00000 15 -7.9142 1.00000 16 -7.3289 1.00000 17 -7.2834 1.00000 18 -7.0579 1.00000 19 -7.0516 1.00000 20 -7.0465 1.00000 21 -7.0248 1.00000 22 -6.9088 1.00000 23 -6.8980 1.00000 24 -6.8870 1.00000 25 -6.8772 1.00000 26 -6.8751 1.00000 27 -6.8723 1.00000 28 -6.8615 1.00000 29 -6.8513 1.00000 30 -6.8464 1.00000 31 -6.7449 1.00000 32 -6.4716 1.00000 33 -6.4644 1.00000 34 -6.4616 1.00000 35 -6.2858 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1.00000 239 -2.2415 1.00000 240 -2.2365 1.00000 241 -2.1797 1.00000 242 -2.1667 1.00000 243 -2.1626 1.00000 244 -2.1494 1.00000 245 -2.1415 1.00000 246 -2.0367 1.00000 247 -1.8633 1.00000 248 -1.8543 1.00000 249 -1.8477 1.00000 250 -1.8413 1.00000 251 -1.8358 1.00000 252 -1.8337 1.00000 253 -1.7928 1.00000 254 -1.7854 1.00000 255 -1.7794 1.00000 256 -1.7742 1.00000 257 -1.7711 1.00000 258 -1.7647 1.00000 259 -1.7622 1.00000 260 -1.7576 1.00000 261 -1.7286 1.00000 262 -1.7244 1.00000 263 -1.7197 1.00000 264 -1.7086 1.00000 265 -1.7013 1.00000 266 -1.6969 1.00000 267 -1.6542 1.00000 268 -1.5575 1.00000 269 -1.5433 1.00000 270 -1.5401 1.00000 271 -1.5374 1.00000 272 -1.5286 1.00000 273 -1.5218 1.00000 274 -1.5186 1.00000 275 -1.5158 1.00000 276 -1.5093 1.00000 277 -1.5070 1.00000 278 -1.5036 1.00000 279 -1.4728 1.00000 280 -1.4626 1.00000 281 -1.4534 1.00000 282 -1.4493 1.00000 283 -1.4396 1.00000 284 -1.4255 1.00000 285 -1.4228 1.00000 286 -1.4119 1.00000 287 -1.3404 1.00000 288 -1.2823 1.00000 289 -1.2709 1.00000 290 -1.2656 1.00000 291 -1.2595 1.00000 292 -1.2552 1.00000 293 -1.2496 1.00000 294 -1.2363 1.00000 295 -1.1726 1.00000 296 -1.1643 1.00000 297 -1.1549 1.00000 298 -1.0160 1.00000 299 -0.9965 1.00000 300 -0.9730 1.00000 301 -0.7707 1.00000 302 -0.7627 1.00000 303 -0.7571 1.00000 304 -0.7540 1.00000 305 -0.7520 1.00000 306 -0.7332 1.00000 307 -0.6979 1.00000 308 -0.6929 1.00000 309 -0.6796 1.00000 310 -0.6025 1.00000 311 -0.5821 1.00000 312 -0.5742 1.00000 313 -0.5701 1.00000 314 -0.5545 1.00000 315 -0.5260 1.00000 316 -0.4632 1.00000 317 -0.4491 1.00000 318 -0.4088 1.00000 319 -0.3469 1.00000 320 -0.3388 1.00000 321 -0.3290 1.00000 322 -0.2684 1.00000 323 -0.2504 1.00003 324 -0.2068 1.00248 325 -0.2046 1.00295 326 -0.2013 1.00380 327 -0.1981 1.00483 328 -0.1908 1.00799 329 -0.1841 1.01196 330 -0.1825 1.01315 331 -0.1819 1.01357 332 -0.1812 1.01405 333 -0.1745 1.01968 334 -0.1649 1.02843 335 -0.1622 1.03063 336 -0.1541 1.03518 337 -0.1365 1.01386 338 -0.1209 0.92113 339 -0.0997 0.64949 340 -0.0099 -0.02229 341 0.0139 -0.00588 342 0.0246 -0.00264 343 0.0272 -0.00212 344 0.0390 -0.00075 345 0.0411 -0.00062 346 0.0451 -0.00042 347 0.0548 -0.00015 348 0.0571 -0.00012 349 0.0645 -0.00005 350 0.0738 -0.00002 351 0.0837 -0.00000 352 0.0996 -0.00000 353 0.1411 -0.00000 354 0.2563 -0.00000 355 0.3763 -0.00000 356 0.3809 -0.00000 357 0.3874 -0.00000 358 0.4058 -0.00000 359 0.4107 -0.00000 360 0.4173 -0.00000 361 0.5402 -0.00000 362 0.7195 -0.00000 363 0.7458 -0.00000 364 0.8058 -0.00000 365 1.2602 0.00000 366 1.8509 0.00000 367 1.8528 0.00000 368 1.8607 0.00000 369 1.8660 0.00000 370 1.8764 0.00000 371 1.8790 0.00000 372 2.0723 0.00000 373 2.1374 0.00000 374 2.1496 0.00000 375 2.1622 0.00000 376 2.1923 0.00000 377 2.2058 0.00000 378 2.2169 0.00000 379 2.2598 0.00000 380 2.3430 0.00000 381 2.3872 0.00000 382 2.3941 0.00000 383 2.4013 0.00000 384 2.4064 0.00000 385 2.4593 0.00000 386 2.5031 0.00000 387 2.5560 0.00000 388 2.5590 0.00000 389 2.5695 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The forces and other quantities evaluated | | might not be reliable so examine the results carefully. If you find | | spurious results, we suggest increasing NELM, if you were close to | | convergence or switching to a different ALGO or adjusting the | | density mixing parameters otherwise. | | | ----------------------------------------------------------------------------- ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | Specifying the vdW parameters | | VDW_A1 = 0.429 | | VDW_A2 = 4.441 | | VDW_S8 = 0.787 | | in the INCAR file will overwrite the defaults for pbe. Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.83804 E6 (eV) : -20.0174 E8 (eV) : -17.8206 % 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 390092.82618389074.93423************ -491.48782 -151.77435 119.27171 Hartree399617.32209398831.77872************ -327.21535 -112.99684 119.14835 E(xc) -2992.56916 -2993.57358 -3010.80361 -0.75683 -0.15466 -0.07387 Local ************************807374.82791 809.47516 263.16545 -240.02392 n-local 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-.197E+02 -.193E+01 0.151E-01 0.356E+00 ----------------------------------------------------------------------------------------------- -.252E+02 -.236E+02 0.312E+03 0.284E-12 -.426E-13 -.211E-10 0.311E+02 0.265E+02 -.542E-01 -.596E+01 -.278E+01 -.312E+03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00921 6.36727 0.04191 0.020716 0.004114 -0.227625 9.62337 8.76745 0.04154 -0.006231 0.004806 -0.333548 8.23767 6.36714 0.04216 -0.015079 -0.029681 -0.170776 6.85177 8.76770 0.04150 -0.050359 0.013927 -0.139737 12.39497 3.96656 0.04199 0.019844 -0.017492 -0.171969 11.00923 1.56636 0.04163 -0.024568 -0.025120 -0.109148 9.62351 3.96672 0.04155 0.009855 -0.011004 -0.145060 2.69384 1.56631 0.04171 -0.037151 0.017789 -0.198345 15.16683 8.76773 0.04207 0.019355 -0.030387 0.015175 13.78084 6.36724 0.04187 0.074826 0.017758 -0.033751 12.39495 8.76749 0.04186 0.050470 0.001719 -0.149149 5.46577 6.36715 0.04195 -0.078317 0.041913 -0.012225 8.23768 1.56618 0.04169 0.011200 -0.039858 -0.118368 6.85184 3.96669 0.04213 -0.013489 -0.000502 -0.159554 5.46588 1.56627 0.04206 0.045608 0.035307 -0.158898 4.07989 3.96668 0.04187 -0.014342 0.043785 -0.123323 12.39508 7.16674 2.31438 0.099692 -0.054742 0.216085 11.00930 4.76661 2.31413 0.032689 -0.015069 0.198472 9.62340 7.16709 2.31506 -0.006290 -0.048146 0.213610 13.78219 4.76679 2.31576 0.043919 0.029177 0.253523 11.00898 9.56730 2.31450 0.011233 0.006076 0.173481 4.08028 2.36707 2.31540 -0.017457 0.085213 0.267152 8.23785 9.56737 2.31373 -0.035170 0.027905 0.192510 12.39636 2.36717 2.31556 0.026087 0.035539 0.310821 8.23684 4.76695 2.31496 -0.025335 -0.036379 0.225294 6.85129 7.16652 2.31514 -0.076849 -0.039290 0.181337 5.46512 4.76678 2.31652 -0.046629 0.028776 0.251003 15.16703 7.16558 2.31541 -0.032528 -0.053633 0.148707 9.62326 2.36638 2.31417 0.005248 0.002684 0.209338 13.78099 9.56730 2.31445 0.032952 -0.060649 0.186632 6.85062 2.36683 2.31522 0.017981 0.034302 0.280047 16.55264 9.56628 2.31500 -0.003307 -0.058166 0.194626 5.46450 3.16284 4.58121 0.018359 -0.019045 -0.065360 4.08291 5.55927 4.58371 -0.049072 0.013452 -0.291338 2.69978 3.16302 4.57926 0.084889 0.037469 0.000810 12.39333 5.55837 4.56654 -0.004721 -0.023176 -0.122549 6.85457 0.76146 4.56676 0.044603 0.043461 -0.010303 11.00896 7.95979 4.56822 0.019329 -0.005140 -0.023013 4.07880 0.75835 4.56696 0.015192 0.016443 0.035818 13.78109 7.96215 4.56521 0.006687 0.009128 -0.166493 9.62230 5.55731 4.56963 -0.008017 -0.063075 0.007837 8.23929 3.16044 4.56565 0.011572 -0.016394 -0.153919 6.85023 5.56210 4.57988 0.056458 -0.095507 -0.072847 11.00927 3.15787 4.56728 -0.024781 0.009714 -0.044513 8.23626 7.96104 4.56767 0.008387 0.031255 -0.012061 1.30531 0.76071 4.56439 -0.008045 0.027464 -0.024622 5.46456 7.95823 4.57361 -0.010767 -0.041064 -0.057629 9.62422 0.76197 4.56844 -0.050466 0.060862 -0.039016 6.87216 3.94062 6.86879 0.033969 -0.108380 0.159011 5.46748 1.53601 6.86583 -0.062771 0.055090 -0.057100 4.06942 3.94079 6.88898 -0.061133 0.058238 -0.217584 8.23952 1.54844 6.88091 0.020380 0.132217 0.357510 5.46826 6.37001 6.87560 0.122432 0.090616 -0.219196 15.16019 8.76302 6.86733 0.036203 -0.031849 0.105498 13.76072 6.36271 6.85897 -0.024203 0.028382 -0.088536 12.39175 8.75306 6.87108 0.002097 0.018588 0.016122 2.68847 1.54006 6.86678 0.014241 0.034021 -0.048417 12.38327 3.95118 6.86896 0.060086 -0.026546 -0.012770 11.00957 1.55104 6.87395 0.018151 -0.018832 0.007024 9.62940 3.95013 6.88341 -0.086583 -0.067720 0.231748 9.62353 8.74905 6.87210 -0.012519 0.015594 0.020084 8.25241 6.35674 6.87927 -0.075747 0.035786 0.007602 6.85755 8.75829 6.86928 -0.009367 -0.008785 -0.024077 11.00712 6.35285 6.87466 -0.010177 -0.009942 0.051771 8.15159 3.30890 9.30459 0.385275 1.138396 -0.631066 7.95846 5.39034 9.05620 2.831103 2.313907 -3.045038 5.55621 4.72830 9.43571 -0.878212 0.125312 -0.182742 4.78612 6.03142 9.40493 -0.693773 -1.633548 -0.605558 7.59774 4.93994 9.76335 -2.220651 -2.540704 -0.361102 4.65224 5.05475 9.11104 1.309809 1.450400 1.038946 8.94491 3.69183 10.95405 -0.253423 -1.840643 0.419703 6.16932 5.07938 11.24536 1.017038 -2.087662 2.563516 7.63768 4.33489 11.36332 -1.610405 2.981546 0.287515 ----------------------------------------------------------------------------------- total drift: -0.038614 0.067037 0.088830 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -439.6287919525 eV energy without entropy= -439.6168638726 energy(sigma->0) = -439.62481593 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.379 0.218 7.271 7.868 2 0.382 0.219 7.344 7.946 3 0.377 0.217 7.235 7.829 4 0.377 0.215 7.193 7.785 5 0.378 0.218 7.243 7.839 6 0.376 0.215 7.159 7.750 7 0.378 0.217 7.224 7.819 8 0.379 0.218 7.263 7.859 9 0.375 0.215 7.104 7.693 10 0.376 0.215 7.138 7.729 11 0.376 0.216 7.201 7.793 12 0.375 0.214 7.114 7.703 13 0.377 0.216 7.188 7.782 14 0.379 0.218 7.257 7.855 15 0.377 0.216 7.226 7.819 16 0.376 0.216 7.185 7.777 17 0.367 0.276 7.179 7.821 18 0.366 0.275 7.198 7.839 19 0.367 0.275 7.264 7.906 20 0.363 0.272 7.031 7.665 21 0.369 0.277 7.309 7.955 22 0.368 0.276 7.246 7.890 23 0.368 0.277 7.274 7.919 24 0.363 0.272 7.062 7.697 25 0.363 0.272 7.094 7.729 26 0.368 0.277 7.272 7.916 27 0.366 0.274 7.181 7.821 28 0.360 0.269 6.854 7.483 29 0.367 0.276 7.185 7.828 30 0.366 0.275 7.113 7.754 31 0.364 0.272 7.070 7.706 32 0.365 0.274 7.111 7.751 33 0.364 0.271 7.142 7.777 34 0.367 0.273 7.242 7.882 35 0.363 0.271 7.061 7.695 36 0.363 0.271 7.131 7.765 37 0.367 0.274 7.272 7.913 38 0.365 0.272 7.255 7.892 39 0.364 0.272 7.186 7.821 40 0.364 0.272 7.134 7.770 41 0.367 0.274 7.324 7.965 42 0.364 0.270 7.122 7.756 43 0.364 0.271 7.208 7.843 44 0.365 0.272 7.199 7.836 45 0.366 0.272 7.267 7.904 46 0.367 0.274 7.232 7.873 47 0.366 0.274 7.211 7.852 48 0.365 0.272 7.210 7.847 49 0.371 0.217 7.258 7.846 50 0.374 0.213 7.188 7.775 51 0.355 0.210 7.137 7.701 52 0.374 0.218 7.256 7.848 53 0.365 0.214 7.258 7.838 54 0.378 0.216 7.271 7.865 55 0.377 0.214 7.283 7.873 56 0.378 0.216 7.245 7.838 57 0.376 0.213 7.181 7.770 58 0.377 0.214 7.239 7.830 59 0.376 0.215 7.237 7.828 60 0.375 0.219 7.256 7.849 61 0.377 0.216 7.230 7.823 62 0.382 0.221 7.242 7.845 63 0.375 0.213 7.172 7.760 64 0.379 0.217 7.282 7.878 65 0.576 0.087 0.029 0.693 66 1.226 0.803 0.419 2.448 67 1.117 0.630 0.334 2.081 68 1.106 0.555 0.311 1.971 69 0.150 0.656 0.000 0.805 70 0.149 0.631 0.000 0.780 71 0.157 0.636 0.000 0.793 72 0.157 0.607 0.000 0.764 73 0.537 0.662 0.102 1.301 -------------------------------------------------- tot 28.89 20.92 461.91 511.73 magnetization (x) # of ion s p d tot ------------------------------------------ 1 0.001 0.001 0.169 0.170 2 0.001 0.000 0.136 0.137 3 0.001 0.001 0.183 0.185 4 0.002 0.001 0.204 0.207 5 0.001 0.001 0.195 0.197 6 0.001 0.001 0.232 0.235 7 0.002 0.001 0.205 0.208 8 0.001 0.001 0.180 0.181 9 0.002 0.001 0.262 0.265 10 0.002 0.001 0.245 0.248 11 0.001 0.001 0.195 0.197 12 0.001 0.001 0.235 0.237 13 0.002 0.001 0.231 0.235 14 0.001 0.001 0.184 0.185 15 0.001 0.001 0.186 0.188 16 0.001 0.001 0.199 0.200 17 0.001 -0.001 0.395 0.395 18 0.000 -0.001 0.381 0.380 19 0.000 -0.000 0.322 0.321 20 0.001 -0.001 0.445 0.445 21 0.000 -0.001 0.325 0.324 22 0.000 -0.002 0.356 0.355 23 -0.000 -0.001 0.327 0.326 24 0.001 -0.001 0.422 0.423 25 0.001 -0.001 0.433 0.433 26 -0.000 -0.001 0.324 0.323 27 0.000 -0.001 0.384 0.383 28 0.002 -0.001 0.545 0.547 29 0.000 -0.001 0.406 0.405 30 0.001 -0.001 0.443 0.443 31 0.001 -0.001 0.445 0.445 32 0.001 -0.001 0.418 0.418 33 0.000 -0.001 0.389 0.389 34 -0.000 -0.002 0.338 0.336 35 0.000 -0.001 0.402 0.401 36 0.000 -0.001 0.388 0.388 37 0.000 -0.001 0.337 0.335 38 0.000 -0.001 0.316 0.315 39 0.001 -0.001 0.383 0.383 40 0.000 -0.001 0.398 0.398 41 -0.001 -0.001 0.287 0.285 42 0.002 -0.001 0.444 0.444 43 -0.000 -0.001 0.336 0.335 44 0.000 -0.001 0.368 0.367 45 0.000 -0.001 0.317 0.316 46 0.000 -0.001 0.361 0.360 47 -0.000 -0.001 0.343 0.342 48 0.000 -0.001 0.356 0.355 49 -0.001 -0.001 0.127 0.124 50 0.001 0.000 0.186 0.187 51 0.001 -0.000 0.238 0.239 52 -0.001 -0.000 0.129 0.128 53 0.000 -0.000 0.172 0.173 54 -0.000 -0.000 0.147 0.147 55 0.001 0.000 0.161 0.162 56 0.000 0.001 0.154 0.155 57 0.001 0.001 0.201 0.203 58 0.000 0.000 0.172 0.173 59 0.000 -0.000 0.154 0.154 60 -0.001 -0.000 0.135 0.134 61 0.001 0.001 0.153 0.155 62 -0.000 -0.001 0.123 0.122 63 0.001 0.001 0.175 0.177 64 0.000 0.001 0.139 0.140 65 0.052 0.002 -0.000 0.054 66 -0.006 0.005 0.003 0.002 67 -0.002 -0.003 0.000 -0.004 68 0.003 0.001 0.001 0.005 69 -0.000 0.006 0.000 0.006 70 0.000 0.002 -0.000 0.002 71 -0.001 -0.017 -0.000 -0.018 72 0.002 0.061 -0.000 0.062 73 0.001 -0.044 -0.003 -0.046 -------------------------------------------------- tot 0.09 -0.00 17.94 18.03 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): 23976.756 User time (sec): 19185.717 System time (sec): 4791.038 Elapsed time (sec): 24009.284 Maximum memory used (kb): 215472. Average memory used (kb): N/A Minor page faults: 362930 Major page faults: 0 Voluntary context switches: 7552