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 2024.10.14 22:25:22 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 0.667 0.667 0.999- 2 2.77 3 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.83 18 2.83 19 2.83 2 0.417 0.917 0.999- 1 2.77 3 2.77 4 2.77 11 2.77 15 2.77 8 2.77 23 2.82 21 2.83 19 2.84 3 0.417 0.667 0.999- 2 2.77 1 2.77 4 2.77 7 2.77 14 2.77 12 2.77 25 2.82 26 2.82 19 2.83 4 0.167 0.917 0.999- 12 2.77 8 2.77 9 2.77 2 2.77 6 2.77 3 2.77 32 2.83 23 2.83 26 2.83 5 0.917 0.417 0.999- 7 2.77 8 2.77 1 2.77 6 2.77 16 2.77 10 2.78 18 2.82 24 2.83 20 2.85 6 0.916 0.167 0.998- 13 2.76 9 2.76 7 2.77 4 2.77 5 2.77 8 2.77 29 2.83 32 2.83 24 2.85 7 0.667 0.417 0.999- 14 2.77 5 2.77 13 2.77 6 2.77 3 2.77 1 2.77 25 2.83 18 2.83 29 2.83 8 0.167 0.167 0.999- 4 2.77 5 2.77 2 2.77 16 2.77 6 2.77 15 2.78 23 2.82 24 2.83 22 2.84 9 0.917 0.917 0.999- 6 2.76 13 2.76 11 2.77 4 2.77 10 2.77 12 2.77 30 2.83 32 2.83 28 2.85 10 0.917 0.667 0.999- 11 2.77 1 2.77 12 2.77 9 2.77 16 2.77 5 2.78 17 2.82 28 2.83 20 2.85 11 0.667 0.917 0.999- 15 2.77 10 2.77 9 2.77 13 2.77 1 2.77 2 2.77 21 2.83 30 2.83 17 2.83 12 0.167 0.667 0.999- 4 2.77 3 2.77 10 2.77 9 2.77 16 2.77 14 2.78 26 2.83 28 2.83 27 2.84 13 0.667 0.167 0.999- 6 2.76 9 2.76 7 2.77 11 2.77 15 2.77 14 2.77 30 2.83 29 2.83 31 2.84 14 0.417 0.417 0.999- 7 2.77 3 2.77 15 2.77 13 2.77 16 2.77 12 2.78 25 2.82 31 2.83 27 2.84 15 0.417 0.167 0.999- 11 2.77 2 2.77 14 2.77 13 2.77 16 2.77 8 2.78 31 2.82 21 2.83 22 2.85 16 0.167 0.417 0.999- 8 2.77 5 2.77 12 2.77 14 2.77 15 2.77 10 2.77 27 2.84 22 2.84 20 2.84 17 0.750 0.750 0.079- 38 2.74 40 2.75 36 2.75 18 2.76 19 2.77 28 2.77 21 2.78 30 2.78 20 2.78 10 2.82 1 2.83 11 2.83 18 0.750 0.500 0.079- 36 2.75 41 2.75 44 2.75 17 2.76 19 2.77 24 2.77 25 2.77 29 2.78 20 2.78 5 2.82 1 2.83 7 2.83 19 0.500 0.750 0.079- 45 2.74 38 2.74 41 2.75 25 2.77 26 2.77 17 2.77 21 2.77 18 2.77 23 2.77 1 2.83 3 2.83 2 2.84 20 0.001 0.499 0.080- 36 2.74 34 2.74 35 2.75 22 2.75 27 2.75 24 2.75 28 2.76 18 2.78 17 2.78 16 2.84 5 2.85 10 2.85 21 0.500 1.000 0.079- 39 2.74 38 2.75 37 2.75 23 2.76 19 2.77 31 2.77 17 2.78 30 2.78 22 2.78 2 2.83 15 2.83 11 2.83 22 0.249 0.251 0.080- 33 2.74 35 2.74 39 2.74 20 2.75 24 2.75 27 2.76 31 2.76 23 2.78 21 2.78 16 2.84 8 2.84 15 2.85 23 0.250 0.000 0.079- 39 2.75 46 2.75 45 2.75 21 2.76 19 2.77 24 2.77 26 2.77 22 2.78 32 2.78 2 2.82 8 2.82 4 2.83 24 0.001 0.251 0.079- 44 2.74 46 2.74 22 2.75 20 2.75 35 2.76 23 2.77 18 2.77 29 2.78 32 2.78 8 2.83 5 2.83 6 2.85 25 0.500 0.500 0.079- 43 2.75 41 2.75 42 2.75 19 2.77 26 2.77 18 2.77 31 2.78 29 2.78 27 2.78 3 2.82 14 2.82 7 2.83 26 0.250 0.750 0.079- 47 2.75 45 2.75 43 2.75 25 2.77 19 2.77 23 2.77 28 2.77 32 2.78 27 2.78 3 2.82 12 2.83 4 2.83 27 0.250 0.499 0.079- 43 2.74 33 2.74 34 2.74 20 2.75 22 2.76 28 2.76 31 2.76 26 2.78 25 2.78 16 2.84 14 2.84 12 2.84 28 0.001 0.748 0.079- 40 2.74 47 2.74 34 2.76 27 2.76 20 2.76 17 2.77 26 2.77 30 2.78 32 2.79 12 2.83 10 2.83 9 2.85 29 0.751 0.250 0.079- 42 2.74 44 2.75 48 2.75 32 2.76 30 2.77 18 2.78 25 2.78 24 2.78 31 2.79 6 2.83 13 2.83 7 2.83 30 0.750 0.000 0.079- 37 2.74 40 2.75 48 2.75 29 2.77 32 2.77 21 2.78 17 2.78 31 2.78 28 2.78 9 2.83 13 2.83 11 2.83 31 0.499 0.251 0.079- 42 2.74 37 2.75 33 2.75 27 2.76 22 2.76 21 2.77 25 2.78 30 2.78 29 2.79 15 2.82 14 2.83 13 2.84 32 1.000 0.000 0.079- 46 2.75 47 2.75 48 2.75 29 2.76 30 2.77 23 2.78 26 2.78 24 2.78 28 2.79 6 2.83 9 2.83 4 2.83 33 0.333 0.333 0.156- 22 2.74 27 2.74 35 2.75 31 2.75 34 2.76 39 2.77 49 2.77 43 2.78 37 2.78 42 2.79 50 2.80 51 2.80 34 0.084 0.582 0.157- 20 2.74 27 2.74 35 2.75 33 2.76 28 2.76 43 2.77 36 2.77 40 2.78 47 2.78 53 2.78 55 2.78 51 2.81 35 0.085 0.334 0.157- 22 2.74 20 2.75 33 2.75 34 2.75 24 2.76 36 2.77 39 2.77 44 2.78 46 2.78 58 2.78 57 2.79 51 2.79 36 0.834 0.583 0.156- 20 2.74 18 2.75 17 2.75 38 2.77 41 2.77 35 2.77 44 2.77 34 2.77 40 2.77 55 2.79 58 2.79 64 2.79 37 0.584 0.083 0.156- 30 2.74 31 2.75 21 2.75 42 2.76 48 2.77 40 2.77 38 2.77 39 2.78 50 2.78 33 2.78 56 2.80 52 2.80 38 0.584 0.833 0.156- 19 2.74 17 2.74 21 2.75 36 2.77 39 2.77 40 2.77 37 2.77 41 2.78 45 2.78 56 2.79 61 2.79 64 2.80 39 0.334 0.083 0.156- 22 2.74 21 2.74 23 2.75 45 2.77 38 2.77 33 2.77 35 2.77 46 2.77 37 2.78 57 2.78 50 2.79 61 2.80 40 0.834 0.833 0.156- 28 2.74 17 2.75 30 2.75 47 2.76 48 2.77 38 2.77 37 2.77 36 2.77 34 2.78 55 2.79 56 2.79 54 2.80 41 0.584 0.582 0.156- 19 2.75 18 2.75 25 2.75 43 2.77 36 2.77 42 2.77 44 2.77 45 2.78 38 2.78 64 2.79 60 2.80 62 2.80 42 0.584 0.332 0.156- 29 2.74 31 2.74 25 2.75 49 2.76 37 2.76 48 2.77 44 2.77 41 2.77 43 2.78 33 2.79 60 2.81 52 2.81 43 0.334 0.583 0.156- 27 2.74 25 2.75 26 2.75 45 2.77 41 2.77 34 2.77 49 2.77 47 2.78 33 2.78 42 2.78 53 2.79 62 2.81 44 0.834 0.333 0.156- 24 2.74 29 2.75 18 2.75 46 2.76 48 2.77 42 2.77 41 2.77 36 2.77 35 2.78 58 2.78 60 2.80 59 2.80 45 0.334 0.833 0.156- 19 2.74 26 2.75 23 2.75 43 2.77 39 2.77 47 2.77 46 2.77 41 2.78 38 2.78 63 2.79 61 2.79 62 2.81 46 0.084 0.083 0.156- 24 2.74 32 2.75 23 2.75 44 2.76 48 2.77 47 2.77 45 2.77 39 2.77 35 2.78 57 2.78 59 2.80 63 2.80 47 0.083 0.833 0.156- 28 2.74 26 2.75 32 2.75 40 2.76 48 2.77 46 2.77 45 2.77 43 2.78 34 2.78 53 2.79 54 2.80 63 2.80 48 0.834 0.083 0.156- 30 2.75 32 2.75 29 2.75 42 2.77 47 2.77 37 2.77 46 2.77 40 2.77 44 2.77 59 2.79 52 2.79 54 2.79 49 0.420 0.415 0.234- 66 2.57 60 2.75 42 2.76 62 2.76 52 2.76 33 2.77 43 2.77 53 2.79 51 2.79 50 2.80 50 0.420 0.163 0.234- 56 2.75 61 2.76 52 2.77 37 2.78 51 2.79 39 2.79 57 2.79 33 2.80 49 2.80 51 0.168 0.415 0.236- 68 2.67 67 2.72 57 2.79 50 2.79 58 2.79 49 2.79 35 2.79 55 2.80 53 2.80 33 2.80 34 2.81 52 0.668 0.165 0.235- 49 2.76 59 2.76 54 2.77 50 2.77 56 2.77 60 2.77 48 2.79 37 2.80 42 2.81 53 0.168 0.667 0.234- 63 2.75 62 2.76 54 2.77 34 2.78 43 2.79 47 2.79 49 2.79 55 2.79 51 2.80 54 0.918 0.916 0.235- 52 2.77 53 2.77 59 2.77 55 2.77 56 2.77 63 2.77 48 2.79 47 2.80 40 2.80 55 0.916 0.667 0.235- 56 2.75 64 2.77 54 2.77 34 2.78 58 2.79 36 2.79 53 2.79 40 2.79 51 2.80 56 0.668 0.915 0.235- 50 2.75 55 2.75 54 2.77 64 2.77 52 2.77 61 2.77 38 2.79 40 2.79 37 2.80 57 0.168 0.163 0.234- 63 2.75 61 2.76 59 2.77 46 2.78 39 2.78 51 2.79 50 2.79 35 2.79 58 2.80 58 0.916 0.416 0.235- 60 2.75 64 2.76 59 2.77 35 2.78 44 2.78 55 2.79 51 2.79 36 2.79 57 2.80 59 0.918 0.165 0.235- 52 2.76 54 2.77 57 2.77 58 2.77 60 2.77 63 2.77 48 2.79 46 2.80 44 2.80 60 0.668 0.415 0.235- 58 2.75 49 2.75 64 2.77 59 2.77 62 2.77 52 2.77 41 2.80 44 2.80 42 2.81 61 0.418 0.915 0.235- 64 2.76 62 2.76 50 2.76 57 2.76 63 2.77 56 2.77 38 2.79 45 2.79 39 2.80 62 0.418 0.665 0.235- 49 2.76 61 2.76 53 2.76 64 2.76 63 2.77 60 2.77 41 2.80 43 2.81 45 2.81 63 0.168 0.915 0.235- 53 2.75 57 2.75 54 2.77 61 2.77 62 2.77 59 2.77 45 2.79 47 2.80 46 2.80 64 0.667 0.666 0.235- 61 2.76 58 2.76 62 2.76 55 2.77 60 2.77 56 2.77 41 2.79 36 2.79 38 2.80 65 0.478 0.349 0.331- 69 1.03 66 1.67 67 2.23 66 0.397 0.517 0.315- 69 1.07 65 1.67 67 2.28 49 2.57 67 0.250 0.431 0.323- 70 1.02 69 1.49 68 1.57 65 2.23 66 2.28 51 2.72 68 0.086 0.509 0.321- 70 0.97 67 1.57 51 2.67 69 0.380 0.436 0.328- 65 1.03 66 1.07 67 1.49 70 0.167 0.420 0.314- 68 0.97 67 1.02 71 0.526 0.475 0.405- 72 0.287 0.600 0.428- 73 0.406 0.461 0.427- 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 : 3092.6663 direct lattice vectors reciprocal lattice vectors 11.086899990 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000 5.543449990 9.601537040 0.000000000 0.000000000 0.104149991 0.000000000 0.000000000 0.000000000 29.052410010 0.000000000 0.000000000 0.034420552 length of vectors 11.086899990 11.086899987 29.052410010 0.104149991 0.104149991 0.034420552 position of ions in fractional coordinates (direct lattice) 0.666590390 0.666880040 0.998705940 0.416784160 0.916675620 0.998695370 0.416790870 0.666869440 0.998726420 0.166702870 0.916812220 0.998525500 0.916620140 0.416657600 0.998727430 0.916454950 0.166591310 0.998498210 0.666746300 0.416710870 0.998532280 0.166601090 0.166719100 0.998714880 0.916506120 0.917196530 0.998555920 0.916532800 0.667075690 0.998734220 0.666735950 0.916834760 0.998540630 0.166656500 0.667018360 0.998758680 0.667145460 0.166597520 0.998512940 0.416976550 0.416719010 0.998750240 0.417005290 0.166622290 0.998732000 0.166711250 0.416791150 0.998585630 0.750273210 0.749554210 0.078944410 0.750294280 0.500215140 0.078895930 0.500235230 0.749894810 0.079256830 0.001337070 0.499192780 0.079689020 0.499855280 0.999952300 0.078907840 0.249285380 0.250982600 0.079558470 0.250417020 0.000094540 0.078834120 0.001177500 0.250898770 0.079298170 0.500075950 0.500335090 0.078851740 0.250385180 0.749981920 0.078890680 0.249514820 0.499399430 0.079440150 0.000856780 0.748487910 0.079104380 0.750752830 0.249502250 0.078890670 0.750281570 0.000265590 0.078902020 0.498763800 0.250538340 0.079055280 0.999948800 0.000334470 0.078823310 0.332788610 0.333212740 0.156255040 0.084341430 0.582058320 0.156507110 0.084538710 0.333516150 0.156703980 0.833810850 0.582885230 0.155943220 0.584135230 0.083092550 0.155733560 0.584148090 0.832972700 0.155824870 0.333983200 0.082621560 0.155861140 0.834180270 0.832928720 0.155712930 0.584093310 0.582426460 0.155940710 0.584467060 0.332248430 0.155569700 0.333925630 0.583069090 0.155787460 0.834265710 0.332583340 0.155730270 0.333587420 0.832935850 0.155881480 0.083534410 0.083151170 0.155682890 0.083373040 0.833178310 0.155657100 0.833951210 0.082882360 0.156049560 0.419872360 0.415384310 0.233567050 0.419566590 0.163340410 0.234425450 0.168323090 0.414545290 0.235989810 0.668282090 0.165176030 0.235077230 0.167974780 0.667002640 0.234460980 0.917692540 0.915727660 0.234791840 0.916234170 0.666787910 0.234612180 0.668020460 0.915244280 0.234677600 0.168082470 0.163466850 0.234475250 0.916022730 0.415634960 0.234576420 0.917619100 0.165275600 0.234794550 0.667987020 0.415432990 0.234866290 0.418101840 0.914726430 0.234720780 0.418037810 0.665496860 0.235286500 0.167871330 0.915265140 0.234656470 0.667350660 0.665598200 0.234808770 0.477929110 0.349224180 0.330980950 0.397025710 0.516561060 0.314723240 0.249508740 0.431073690 0.322888750 0.085672000 0.509144640 0.321190710 0.380127170 0.436486850 0.327884260 0.166663680 0.420036390 0.314051310 0.525589060 0.474812660 0.404834970 0.286607220 0.599590920 0.428228240 0.405862880 0.461118860 0.426731490 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) 0.030065513 -0.017358332 0.000000000 0.333333333 -0.000000000 0.000000000 0.000000000 0.034716664 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420552 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716664 0.034716664 0.034420552 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 13.205630 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 11.086899990 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000 5.543449990 9.601537040 0.000000000 0.000000000 0.104149991 0.000000000 0.000000000 0.000000000 29.052410010 0.000000000 0.000000000 0.034420552 length of vectors 11.086899990 11.086899987 29.052410010 0.104149991 0.104149991 0.034420552 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.03006551 -0.01735833 0.00000000 0.222 0.03006551 0.01735833 0.00000000 0.222 0.00000000 0.03471666 0.00000000 0.222 -0.03006551 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) 0.66659039 0.66688004 0.99870594 0.41678416 0.91667562 0.99869537 0.41679087 0.66686944 0.99872642 0.16670287 0.91681222 0.99852550 0.91662014 0.41665760 0.99872743 0.91645495 0.16659131 0.99849821 0.66674630 0.41671087 0.99853228 0.16660109 0.16671910 0.99871488 0.91650612 0.91719653 0.99855592 0.91653280 0.66707569 0.99873422 0.66673595 0.91683476 0.99854063 0.16665650 0.66701836 0.99875868 0.66714546 0.16659752 0.99851294 0.41697655 0.41671901 0.99875024 0.41700529 0.16662229 0.99873200 0.16671125 0.41679115 0.99858563 0.75027321 0.74955421 0.07894441 0.75029428 0.50021514 0.07889593 0.50023523 0.74989481 0.07925683 0.00133707 0.49919278 0.07968902 0.49985528 0.99995230 0.07890784 0.24928538 0.25098260 0.07955847 0.25041702 0.00009454 0.07883412 0.00117750 0.25089877 0.07929817 0.50007595 0.50033509 0.07885174 0.25038518 0.74998192 0.07889068 0.24951482 0.49939943 0.07944015 0.00085678 0.74848791 0.07910438 0.75075283 0.24950225 0.07889067 0.75028157 0.00026559 0.07890202 0.49876380 0.25053834 0.07905528 0.99994880 0.00033447 0.07882331 0.33278861 0.33321274 0.15625504 0.08434143 0.58205832 0.15650711 0.08453871 0.33351615 0.15670398 0.83381085 0.58288523 0.15594322 0.58413523 0.08309255 0.15573356 0.58414809 0.83297270 0.15582487 0.33398320 0.08262156 0.15586114 0.83418027 0.83292872 0.15571293 0.58409331 0.58242646 0.15594071 0.58446706 0.33224843 0.15556970 0.33392563 0.58306909 0.15578746 0.83426571 0.33258334 0.15573027 0.33358742 0.83293585 0.15588148 0.08353441 0.08315117 0.15568289 0.08337304 0.83317831 0.15565710 0.83395121 0.08288236 0.15604956 0.41987236 0.41538431 0.23356705 0.41956659 0.16334041 0.23442545 0.16832309 0.41454529 0.23598981 0.66828209 0.16517603 0.23507723 0.16797478 0.66700264 0.23446098 0.91769254 0.91572766 0.23479184 0.91623417 0.66678791 0.23461218 0.66802046 0.91524428 0.23467760 0.16808247 0.16346685 0.23447525 0.91602273 0.41563496 0.23457642 0.91761910 0.16527560 0.23479455 0.66798702 0.41543299 0.23486629 0.41810184 0.91472643 0.23472078 0.41803781 0.66549686 0.23528650 0.16787133 0.91526514 0.23465647 0.66735066 0.66559820 0.23480877 0.47792911 0.34922418 0.33098095 0.39702571 0.51656106 0.31472324 0.24950874 0.43107369 0.32288875 0.08567200 0.50914464 0.32119071 0.38012717 0.43648685 0.32788426 0.16666368 0.42003639 0.31405131 0.52558906 0.47481266 0.40483497 0.28660722 0.59959092 0.42822824 0.40586288 0.46111886 0.42673149 position of ions in cartesian coordinates (Angst): 11.08723714 6.40307341 29.01481445 9.70238976 8.80149492 29.01450736 8.31767608 6.40297163 29.01540944 6.93052074 8.80280649 29.00957223 12.47219639 4.00055338 29.01543878 11.08413497 1.59953263 29.00877939 9.70216541 4.00106485 29.00976921 2.77128862 1.60075961 29.01507418 15.24564479 8.80649646 29.01045601 13.85940822 6.40495195 29.01563605 12.47446244 8.80302291 29.01001179 5.54528687 6.40440149 29.01634667 8.32010001 1.59959226 29.00920733 6.93303830 4.00114301 29.01610147 5.54695828 1.59983009 29.01557155 4.15877185 4.00183566 29.01131915 12.47332032 7.19687251 2.29352537 11.09135526 4.80283419 2.29211691 9.70306234 7.20014279 2.30260192 2.78207417 4.79301797 2.31515808 11.08503107 9.60107905 2.29246292 4.15511157 2.40981873 2.31136529 2.77687253 0.00090773 2.29032118 1.40389961 2.40901383 2.30380295 8.31787459 4.80398590 2.29083308 6.93348272 7.20097918 2.29196438 5.53474162 4.79500212 2.30792781 4.15870433 7.18663439 2.29817288 9.70662479 2.39560509 2.29196409 8.31976902 0.00255007 2.29229384 6.91859113 2.40555315 2.29674641 11.08818646 0.00321143 2.29000712 5.53674220 3.19935447 4.53958549 4.16169619 5.58865452 4.54690873 2.78610232 3.20226767 4.55262828 12.47557263 5.59659413 4.53052637 6.93686827 0.79781620 4.52443524 11.09393396 7.99781823 4.52708801 4.16084682 0.79329397 4.52814174 13.86577193 7.99739596 4.52383589 9.70443607 5.59218923 4.53045344 8.32173040 3.19009561 4.51967471 6.93441441 5.59835946 4.52600116 11.09307960 3.19331126 4.52433966 8.31578859 7.99746442 4.52873267 1.38708200 0.79837904 4.52296315 5.54303085 7.99979240 4.52221389 9.70538788 0.79579805 4.53361580 6.95774501 3.98832784 6.78568570 5.55716222 1.56831900 6.81062429 4.16419235 3.98027196 6.85607272 8.32482176 1.58594377 6.82956007 5.55981536 6.40425055 6.81165652 15.25065590 8.79239305 6.82126880 13.85450204 6.40218882 6.81604925 12.47988693 8.78775186 6.81794986 2.76968384 1.56953302 6.81207110 12.45990401 3.99073446 6.81501033 11.08974821 1.58689980 6.82134753 9.70883729 3.98879524 6.82343175 9.70619350 8.78277970 6.81920434 8.32389195 6.38979275 6.83563987 6.93489918 8.78795214 6.81733598 11.08856036 6.39076577 6.82176066 7.23465902 3.35308890 9.61579426 7.26531474 4.95978015 9.14346861 5.15591389 4.13897000 9.38069635 3.77225475 4.88857112 9.33136420 6.63407494 4.19094466 9.52582796 4.17623427 4.03299496 9.12394742 8.45925358 4.55893134 11.76143153 6.50138786 5.75699443 12.44106241 7.05595050 4.42744981 12.39757821 -------------------------------------------------------------------------------------------------------- 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 4761 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.122 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9008 total energy-change (2. order) : 0.4205552E+04 (-0.2537155E+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 242, dipolmoment 0.000000 0.000000 -0.000329 electrons x Angstroem Tr[quadrupol] -14397.365851 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.000916 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65309833 Ewald energy TEWEN = 348825.32964502 -Hartree energ DENC = -399322.36788944 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.68160014 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00367174 eigenvalues EBANDS = 2462.44919853 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4205.55188133 eV energy without entropy = 4205.54820960 energy(sigma->0) = 4205.55065742 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11024 total energy-change (2. order) :-0.4312487E+04 (-0.3914251E+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 242, dipolmoment 0.000000 0.000000 -0.000329 electrons x Angstroem Tr[quadrupol] -14397.365851 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.000916 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65309833 Ewald energy TEWEN = 348825.32964502 -Hartree energ DENC = -399322.36788944 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.68160014 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00049389 eigenvalues EBANDS = -1850.03495712 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -106.93545216 eV energy without entropy = -106.93594605 energy(sigma->0) = -106.93561679 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10272 total energy-change (2. order) :-0.3206829E+03 (-0.2995400E+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 242, dipolmoment 0.000000 0.000000 -0.000329 electrons x Angstroem Tr[quadrupol] -14397.365851 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.000916 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65309833 Ewald energy TEWEN = 348825.32964502 -Hartree energ DENC = -399322.36788944 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.68160014 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01371034 eigenvalues EBANDS = -2170.73110296 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -427.61838156 eV energy without entropy = -427.63209190 energy(sigma->0) = -427.62295167 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10720 total energy-change (2. order) :-0.8361683E+01 (-0.8269144E+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 242, dipolmoment 0.000000 0.000000 -0.000329 electrons x Angstroem Tr[quadrupol] -14397.365851 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.000916 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65309833 Ewald energy TEWEN = 348825.32964502 -Hartree energ DENC = -399322.36788944 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.68160014 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01535072 eigenvalues EBANDS = -2179.09442631 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.98006452 eV energy without entropy = -435.99541524 energy(sigma->0) = -435.98518143 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11048 total energy-change (2. order) :-0.2794260E+00 (-0.2787743E+00) number of electron 674.0000013 magnetization 69.8749895 augmentation part 188.3418941 magnetization 53.6336604 DIPCOR: dipole corrections for dipol direction 3 min pos 242, dipolmoment 0.000000 0.000000 -0.000329 electrons x Angstroem Tr[quadrupol] -14397.365851 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.000916 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98135E+01 rms(broyden)= 0.98132E+01 rms(prec ) = 0.98905E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65309833 Ewald energy TEWEN = 348825.32964502 -Hartree energ DENC = -399322.36788944 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.68160014 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01526013 eigenvalues EBANDS = -2179.37376175 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -436.25949056 eV energy without entropy = -436.27475069 energy(sigma->0) = -436.26457727 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9693 total energy-change (2. order) : 0.5133637E+02 (-0.1108725E+02) number of electron 674.0000014 magnetization 67.3138806 augmentation part 199.4959320 magnetization 47.8540893 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.470401 electrons x Angstroem Tr[quadrupol] -14382.593872 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006474 eV added-field ion interaction 5.708042 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72510E+01 rms(broyden)= 0.72503E+01 rms(prec ) = 0.75472E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8517 0.8517 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.35375056 Ewald energy TEWEN = 348825.32964502 -Hartree energ DENC = -398461.11519345 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.83247662 PAW double counting = 51933.53911822 -50225.34659694 entropy T*S EENTRO = -0.00935238 eigenvalues EBANDS = -2910.45760436 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.92312339 eV energy without entropy = -384.91377102 energy(sigma->0) = -384.92000593 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10125 total energy-change (2. order) :-0.1208292E+03 (-0.1498760E+02) number of electron 674.0000013 magnetization 64.2076612 augmentation part 192.0188365 magnetization 50.9301963 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -2.845173 electrons x Angstroem Tr[quadrupol] -14417.197983 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.236824 eV added-field ion interaction -76.969303 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90571E+01 rms(broyden)= 0.90565E+01 rms(prec ) = 0.10620E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8033 1.2718 0.3348 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1276.44605474 Ewald energy TEWEN = 348825.32964502 -Hartree energ DENC = -399562.04737003 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.51778509 PAW double counting = 55905.24300988 -54230.34902572 entropy T*S EENTRO = -0.02300298 eigenvalues EBANDS = -1797.82008771 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -505.75235841 eV energy without entropy = -505.72935543 energy(sigma->0) = -505.74469075 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10344 total energy-change (2. order) :-0.1179416E+02 (-0.1030514E+02) number of electron 674.0000014 magnetization 62.2963728 augmentation part 196.6147254 magnetization 50.7907520 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 3.072992 electrons x Angstroem Tr[quadrupol] -14408.818376 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.276269 eV added-field ion interaction 147.313215 eV (added to PSCEN) Broyden mixing: rms(total) = 0.88711E+01 rms(broyden)= 0.88708E+01 rms(prec ) = 0.11891E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7703 1.6552 0.4559 0.1998 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1500.68912844 Ewald energy TEWEN = 348825.32964502 -Hartree energ DENC = -398838.57382208 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.24208987 PAW double counting = 59390.95298086 -57754.15333135 entropy T*S EENTRO = -0.00981761 eigenvalues EBANDS = -2724.97402083 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -517.54651438 eV energy without entropy = -517.53669677 energy(sigma->0) = -517.54324184 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10261 total energy-change (2. order) : 0.6630461E+02 (-0.5409633E+01) number of electron 674.0000014 magnetization 59.6561212 augmentation part 200.8059873 magnetization 47.9307091 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -2.305859 electrons x Angstroem Tr[quadrupol] -14386.668247 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.155551 eV added-field ion interaction -117.418218 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69680E+01 rms(broyden)= 0.69675E+01 rms(prec ) = 0.97102E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7977 2.1626 0.6205 0.2865 0.1213 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1236.07841341 Ewald energy TEWEN = 348825.32964502 -Hartree energ DENC = -398608.82538161 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.88415691 PAW double counting = 61024.04052471 -59405.88629768 entropy T*S EENTRO = -0.01107689 eigenvalues EBANDS = -2607.80251814 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -451.24190096 eV energy without entropy = -451.23082407 energy(sigma->0) = -451.23820867 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10314 total energy-change (2. order) : 0.5749667E+02 (-0.4306841E+01) number of electron 674.0000014 magnetization 58.2938433 augmentation part 201.4345381 magnetization 45.5502175 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 1.560619 electrons x Angstroem Tr[quadrupol] -14400.699548 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.071253 eV added-field ion interaction 74.813001 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44413E+01 rms(broyden)= 0.44407E+01 rms(prec ) = 0.52243E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7388 2.0396 0.6615 0.6615 0.2244 0.1068 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1428.39393104 Ewald energy TEWEN = 348825.32964502 -Hartree energ DENC = -398783.52293870 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.57187196 PAW double counting = 62627.43907870 -61024.82363708 entropy T*S EENTRO = -0.03286115 eigenvalues EBANDS = -2557.05095006 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.74522697 eV energy without entropy = -393.71236582 energy(sigma->0) = -393.73427326 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9912 total energy-change (2. order) : 0.1507948E+02 (-0.1502676E+01) number of electron 674.0000014 magnetization 57.2857971 augmentation part 201.3115968 magnetization 41.5289297 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.472588 electrons x Angstroem Tr[quadrupol] -14400.191680 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006534 eV added-field ion interaction 12.784723 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30241E+01 rms(broyden)= 0.30239E+01 rms(prec ) = 0.34746E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6748 2.0911 0.6068 0.6068 0.3943 0.2404 0.1092 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.43037165 Ewald energy TEWEN = 348825.32964502 -Hartree energ DENC = -398869.53710343 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.90042272 PAW double counting = 61888.59214671 -60273.32788659 entropy T*S EENTRO = -0.00374754 eigenvalues EBANDS = -2406.00023082 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.66574897 eV energy without entropy = -378.66200143 energy(sigma->0) = -378.66449979 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9882 total energy-change (2. order) : 0.4632567E+01 (-0.5192833E+00) number of electron 674.0000014 magnetization 55.7709799 augmentation part 200.9881893 magnetization 41.1571686 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.259268 electrons x Angstroem Tr[quadrupol] -14400.237174 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001967 eV added-field ion interaction 7.787421 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22143E+01 rms(broyden)= 0.22142E+01 rms(prec ) = 0.26141E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6692 1.9914 0.7641 0.7641 0.5502 0.1087 0.2257 0.2801 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.43763703 Ewald energy TEWEN = 348825.32964502 -Hartree energ DENC = -398893.48509949 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.00095708 PAW double counting = 62049.03455189 -60434.19567794 entropy T*S EENTRO = -0.00110564 eigenvalues EBANDS = -2372.10472353 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.03318227 eV energy without entropy = -374.03207663 energy(sigma->0) = -374.03281372 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10281 total energy-change (2. order) : 0.1657893E+01 (-0.3812765E+00) number of electron 674.0000014 magnetization 54.9542057 augmentation part 200.9098273 magnetization 40.2236561 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.103672 electrons x Angstroem Tr[quadrupol] -14399.364810 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000314 eV added-field ion interaction -2.495268 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18481E+01 rms(broyden)= 0.18481E+01 rms(prec ) = 0.19765E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6327 1.8816 0.8670 0.8670 0.4532 0.4532 0.1087 0.2349 0.1963 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.15660017 Ewald energy TEWEN = 348825.32964502 -Hartree energ DENC = -398892.63634822 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.31504749 PAW double counting = 61922.20035999 -60304.79411634 entropy T*S EENTRO = -0.01160338 eigenvalues EBANDS = -2363.88550705 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.37528902 eV energy without entropy = -372.36368564 energy(sigma->0) = -372.37142122 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10195 total energy-change (2. order) :-0.1414935E+01 (-0.1627442E+00) number of electron 674.0000014 magnetization 53.8921117 augmentation part 200.8912004 magnetization 37.9110809 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.266858 electrons x Angstroem Tr[quadrupol] -14399.066825 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002083 eV added-field ion interaction -8.015398 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13014E+01 rms(broyden)= 0.13014E+01 rms(prec ) = 0.14318E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6110 1.9188 0.9136 0.9136 0.4888 0.4888 0.1087 0.2661 0.2002 0.2002 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.63470059 Ewald energy TEWEN = 348825.32964502 -Hartree energ DENC = -398892.50040206 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.34846923 PAW double counting = 61748.92079727 -60129.16196858 entropy T*S EENTRO = -0.00803722 eigenvalues EBANDS = -2360.30406163 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.79022408 eV energy without entropy = -373.78218685 energy(sigma->0) = -373.78754500 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10226 total energy-change (2. order) :-0.3280332E+01 (-0.7632564E-01) number of electron 674.0000014 magnetization 51.8363288 augmentation part 200.8913845 magnetization 36.1891974 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.265892 electrons x Angstroem Tr[quadrupol] -14399.698320 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002068 eV added-field ion interaction -7.193069 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11233E+01 rms(broyden)= 0.11233E+01 rms(prec ) = 0.12167E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6525 1.9329 1.0622 1.0622 0.5753 0.5753 0.4676 0.3199 0.1087 0.2320 0.1892 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.45704470 Ewald energy TEWEN = 348825.32964502 -Hartree energ DENC = -398902.83580377 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.89122667 PAW double counting = 61727.52064976 -60107.60512743 entropy T*S EENTRO = -0.01561188 eigenvalues EBANDS = -2351.76321252 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.07055614 eV energy without entropy = -377.05494427 energy(sigma->0) = -377.06535219 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10921 total energy-change (2. order) :-0.5269158E+01 (-0.1344749E+00) number of electron 674.0000014 magnetization 48.5909046 augmentation part 200.7421642 magnetization 33.4758765 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.151955 electrons x Angstroem Tr[quadrupol] -14400.729025 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000676 eV added-field ion interaction -3.204026 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10546E+01 rms(broyden)= 0.10546E+01 rms(prec ) = 0.11127E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6831 1.8667 1.3488 1.3488 0.6269 0.6269 0.5677 0.1087 0.3311 0.2768 0.2221 0.1903 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.44748130 Ewald energy TEWEN = 348825.32964502 -Hartree energ DENC = -398931.84748552 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.30644986 PAW double counting = 61668.56490396 -60047.95842203 entropy T*S EENTRO = -0.00691734 eigenvalues EBANDS = -2329.12600236 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.33971380 eV energy without entropy = -382.33279646 energy(sigma->0) = -382.33740802 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11398 total energy-change (2. order) :-0.6512820E+01 (-0.1693295E+00) number of electron 674.0000014 magnetization 46.2351260 augmentation part 200.5144455 magnetization 31.6011775 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.037014 electrons x Angstroem Tr[quadrupol] -14401.950623 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000040 eV added-field ion interaction -1.663960 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98870E+00 rms(broyden)= 0.98867E+00 rms(prec ) = 0.11486E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7024 1.8723 1.4767 1.4767 0.6304 0.6304 0.6249 0.6249 0.1087 0.3235 0.2364 0.2364 0.1879 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.98818265 Ewald energy TEWEN = 348825.32964502 -Hartree energ DENC = -398974.37929373 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.39567997 PAW double counting = 61479.48265404 -59856.47673206 entropy T*S EENTRO = -0.00133053 eigenvalues EBANDS = -2293.14197220 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.85253353 eV energy without entropy = -388.85120301 energy(sigma->0) = -388.85209003 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10790 total energy-change (2. order) :-0.2224968E+01 (-0.7962115E-01) number of electron 674.0000014 magnetization 43.5851945 augmentation part 200.3654643 magnetization 29.4575446 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.097651 electrons x Angstroem Tr[quadrupol] -14402.328712 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000279 eV added-field ion interaction -5.555262 eV (added to PSCEN) Broyden mixing: rms(total) = 0.82369E+00 rms(broyden)= 0.82367E+00 rms(prec ) = 0.88712E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6988 1.6544 1.5661 1.5661 0.9063 0.7257 0.7257 0.5416 0.1087 0.3475 0.1888 0.2797 0.2253 0.2484 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.09664152 Ewald energy TEWEN = 348825.32964502 -Hartree energ DENC = -398998.59757352 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.30467052 PAW double counting = 61424.92956787 -59801.09653234 entropy T*S EENTRO = -0.01120824 eigenvalues EBANDS = -2266.98334543 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.07750129 eV energy without entropy = -391.06629305 energy(sigma->0) = -391.07376521 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11104 total energy-change (2. order) :-0.2918994E+01 (-0.7658896E-01) number of electron 674.0000014 magnetization 41.7320326 augmentation part 200.2296277 magnetization 28.1463138 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.198525 electrons x Angstroem Tr[quadrupol] -14402.895161 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001153 eV added-field ion interaction -13.070864 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66348E+00 rms(broyden)= 0.66345E+00 rms(prec ) = 0.68851E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7117 2.0745 2.0745 0.9912 0.9912 0.7785 0.7785 0.4784 0.4784 0.1087 0.3127 0.2696 0.1879 0.2215 0.2187 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.58016568 Ewald energy TEWEN = 348825.32964502 -Hartree energ DENC = -399026.97089377 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.46063562 PAW double counting = 61389.99614688 -59765.70151760 entropy T*S EENTRO = -0.01496261 eigenvalues EBANDS = -2232.62634755 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.99649503 eV energy without entropy = -393.98153242 energy(sigma->0) = -393.99150749 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10698 total energy-change (2. order) :-0.2333260E+01 (-0.3862429E-01) number of electron 674.0000014 magnetization 39.5491855 augmentation part 200.1421929 magnetization 26.4191800 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.281105 electrons x Angstroem Tr[quadrupol] -14403.619786 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002312 eV added-field ion interaction -17.669203 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57192E+00 rms(broyden)= 0.57191E+00 rms(prec ) = 0.59615E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7336 2.2482 2.2482 0.9887 0.9887 0.8790 0.8790 0.5388 0.5388 0.3556 0.3556 0.1087 0.2465 0.2316 0.1884 0.2084 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.98066805 Ewald energy TEWEN = 348825.32964502 -Hartree energ DENC = -399048.98213897 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.77860213 PAW double counting = 61356.69394899 -59732.11666510 entropy T*S EENTRO = -0.02111974 eigenvalues EBANDS = -2206.94332884 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.32975514 eV energy without entropy = -396.30863540 energy(sigma->0) = -396.32271523 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11313 total energy-change (2. order) :-0.2394323E+01 (-0.5091645E-01) number of electron 674.0000014 magnetization 35.3388561 augmentation part 200.0170595 magnetization 22.9830930 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.320119 electrons x Angstroem Tr[quadrupol] -14404.858424 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002998 eV added-field ion interaction -19.166338 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60309E+00 rms(broyden)= 0.60306E+00 rms(prec ) = 0.62246E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7769 2.4230 2.4230 1.3100 1.3100 0.7719 0.7719 0.6421 0.6421 0.5005 0.3616 0.1087 0.2894 0.2551 0.2281 0.1884 0.2053 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.48284620 Ewald energy TEWEN = 348825.32964502 -Hartree energ DENC = -399073.43007648 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.06792813 PAW double counting = 61350.50679417 -59726.17873745 entropy T*S EENTRO = -0.02210428 eigenvalues EBANDS = -2181.43100637 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.72407775 eV energy without entropy = -398.70197347 energy(sigma->0) = -398.71670966 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12655 total energy-change (2. order) :-0.4631889E+01 (-0.1585514E+00) number of electron 674.0000014 magnetization 35.2960311 augmentation part 199.6493720 magnetization 23.7540242 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.331796 electrons x Angstroem Tr[quadrupol] -14406.083146 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003221 eV added-field ion interaction -19.865480 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73767E+00 rms(broyden)= 0.73667E+00 rms(prec ) = 0.80062E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7363 2.4372 2.4372 1.3084 1.3084 0.7674 0.7674 0.6451 0.6451 0.5127 0.3577 0.1087 0.2940 0.2540 0.2282 0.1884 0.2054 0.0513 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.78348186 Ewald energy TEWEN = 348825.32964502 -Hartree energ DENC = -399088.65147174 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.64652212 PAW double counting = 61322.13245816 -59698.25071858 entropy T*S EENTRO = -0.00771865 eigenvalues EBANDS = -2166.28879857 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.35596706 eV energy without entropy = -403.34824841 energy(sigma->0) = -403.35339418 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10385 total energy-change (2. order) : 0.8797985E+00 (-0.3788792E-02) number of electron 674.0000014 magnetization 35.2974874 augmentation part 199.6486867 magnetization 23.7723535 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.323713 electrons x Angstroem Tr[quadrupol] -14406.021213 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003066 eV added-field ion interaction -19.381534 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72706E+00 rms(broyden)= 0.72702E+00 rms(prec ) = 0.79065E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6984 2.4374 2.4374 1.3089 1.3089 0.7667 0.7667 0.6455 0.6455 0.5134 0.3577 0.1087 0.2940 0.2540 0.2282 0.1884 0.2054 0.0798 0.0252 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.26758242 Ewald energy TEWEN = 348825.32964502 -Hartree energ DENC = -399086.13208896 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.51138602 PAW double counting = 61320.48882841 -59696.61907247 entropy T*S EENTRO = -0.00684049 eigenvalues EBANDS = -2169.26624180 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.47616854 eV energy without entropy = -402.46932805 energy(sigma->0) = -402.47388837 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11109 total energy-change (2. order) : 0.2734554E+00 (-0.9337122E-03) number of electron 674.0000014 magnetization 35.0676735 augmentation part 199.6515619 magnetization 23.5467611 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.320196 electrons x Angstroem Tr[quadrupol] -14405.996238 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002999 eV added-field ion interaction -19.170988 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72804E+00 rms(broyden)= 0.72804E+00 rms(prec ) = 0.79215E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6804 2.4363 2.4363 1.3092 1.3092 0.7666 0.7666 0.6469 0.6469 0.5108 0.3583 0.2942 0.2542 0.2282 0.1884 0.2054 0.1087 0.1753 0.1753 0.1120 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.47819453 Ewald energy TEWEN = 348825.32964502 -Hartree energ DENC = -399085.23603473 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.77809898 PAW double counting = 61320.05956151 -59696.19216224 entropy T*S EENTRO = -0.00645916 eigenvalues EBANDS = -2170.36419034 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.20271311 eV energy without entropy = -402.19625396 energy(sigma->0) = -402.20056006 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11086 total energy-change (2. order) :-0.1369983E+00 (-0.2870468E-02) number of electron 674.0000014 magnetization 26.7126403 augmentation part 199.9966111 magnetization 16.3545033 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.260747 electrons x Angstroem Tr[quadrupol] -14405.494330 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001989 eV added-field ion interaction -15.611607 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56993E+00 rms(broyden)= 0.56870E+00 rms(prec ) = 0.61895E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8185 4.7283 2.1646 1.4934 1.4934 0.7620 0.7620 0.6711 0.6711 0.5315 0.5315 0.3715 0.3715 0.1087 0.3246 0.3246 0.2505 0.2289 0.2058 0.1885 0.1856 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.03858635 Ewald energy TEWEN = 348825.32964502 -Hartree energ DENC = -399070.05333325 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.60580389 PAW double counting = 61319.56138113 -59695.79320928 entropy T*S EENTRO = -0.01131272 eigenvalues EBANDS = -2188.96790584 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.33971139 eV energy without entropy = -402.32839867 energy(sigma->0) = -402.33594048 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17533 total energy-change (2. order) :-0.7190267E+01 (-0.4121385E+00) number of electron 674.0000014 magnetization 22.6615372 augmentation part 199.9779316 magnetization 15.6869168 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.126641 electrons x Angstroem Tr[quadrupol] -14405.095651 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000469 eV added-field ion interaction -6.826625 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62087E+00 rms(broyden)= 0.62073E+00 rms(prec ) = 0.65438E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8675 6.1190 2.1871 1.5321 1.5321 0.8440 0.8440 0.6418 0.6418 0.5213 0.5213 0.3399 0.3399 0.1087 0.3798 0.3181 0.2940 0.2487 0.2297 0.2050 0.1885 0.1806 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.82508818 Ewald energy TEWEN = 348825.32964502 -Hartree energ DENC = -399032.11460707 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.83566412 PAW double counting = 61224.91683691 -59601.72282820 entropy T*S EENTRO = -0.02693554 eigenvalues EBANDS = -2236.52347529 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.52997855 eV energy without entropy = -409.50304301 energy(sigma->0) = -409.52100004 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16353 total energy-change (2. order) :-0.2751635E+01 (-0.8884680E-01) number of electron 674.0000014 magnetization 21.6862143 augmentation part 200.0293092 magnetization 16.5756330 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.005423 electrons x Angstroem Tr[quadrupol] -14404.072046 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction -0.243804 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67047E+00 rms(broyden)= 0.67045E+00 rms(prec ) = 0.69637E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8366 6.2245 2.1992 1.5395 1.5395 0.8508 0.8508 0.6322 0.6322 0.5027 0.5027 0.3313 0.3313 0.3989 0.3179 0.1087 0.2861 0.2469 0.2305 0.2045 0.1885 0.1780 0.1090 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.40837708 Ewald energy TEWEN = 348825.32964502 -Hartree energ DENC = -398988.64498491 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.47784249 PAW double counting = 61170.21036925 -59547.41583965 entropy T*S EENTRO = -0.02923357 eigenvalues EBANDS = -2286.56842233 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.28161332 eV energy without entropy = -412.25237975 energy(sigma->0) = -412.27186880 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12106 total energy-change (2. order) :-0.3274984E+00 (-0.5133845E-02) number of electron 674.0000014 magnetization 21.8297897 augmentation part 200.0308273 magnetization 17.2416976 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.031074 electrons x Angstroem Tr[quadrupol] -14403.630833 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000028 eV added-field ion interaction 1.304191 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68060E+00 rms(broyden)= 0.68060E+00 rms(prec ) = 0.70457E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8203 6.1270 2.1767 1.5277 1.5277 0.8510 0.8510 0.6493 0.6493 0.3405 0.5139 0.5139 0.3405 0.3405 0.4477 0.1087 0.3147 0.3147 0.2481 0.2332 0.2207 0.2059 0.1884 0.1758 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.95634487 Ewald energy TEWEN = 348825.32964502 -Hartree energ DENC = -398974.10662576 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.21237850 PAW double counting = 61160.37238734 -59537.67669084 entropy T*S EENTRO = -0.02540922 eigenvalues EBANDS = -2302.62177495 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.60911174 eV energy without entropy = -412.58370252 energy(sigma->0) = -412.60064200 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10429 total energy-change (2. order) : 0.2064009E+00 (-0.2477776E-03) number of electron 674.0000014 magnetization 22.2773865 augmentation part 200.0302117 magnetization 17.6102057 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.024475 electrons x Angstroem Tr[quadrupol] -14403.690620 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000018 eV added-field ion interaction 0.954222 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67808E+00 rms(broyden)= 0.67808E+00 rms(prec ) = 0.70171E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8063 6.0023 2.1592 1.5160 1.5160 0.7255 0.8539 0.8539 0.6550 0.6550 0.3399 0.3399 0.5140 0.5140 0.4770 0.1087 0.3121 0.3121 0.2440 0.2335 0.2261 0.2261 0.1884 0.2041 0.1736 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.60638730 Ewald energy TEWEN = 348825.32964502 -Hartree energ DENC = -398976.46795267 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.40763260 PAW double counting = 61162.13498934 -59539.43491993 entropy T*S EENTRO = -0.02616721 eigenvalues EBANDS = -2299.90295864 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.40271088 eV energy without entropy = -412.37654367 energy(sigma->0) = -412.39398847 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10986 total energy-change (2. order) : 0.2208770E+00 (-0.6961245E-03) number of electron 674.0000014 magnetization 23.8570589 augmentation part 200.0249763 magnetization 18.9511128 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.005453 electrons x Angstroem Tr[quadrupol] -14403.950737 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction -0.212596 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67047E+00 rms(broyden)= 0.67047E+00 rms(prec ) = 0.69206E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8221 5.7685 2.1526 1.6129 1.4995 1.4995 0.8753 0.8753 0.6292 0.6292 0.5502 0.5502 0.3415 0.3415 0.5138 0.4519 0.1087 0.3425 0.3286 0.2594 0.2455 0.2294 0.2050 0.1884 0.1775 0.1775 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.43958561 Ewald energy TEWEN = 348825.32964502 -Hartree energ DENC = -398984.63673862 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.59452652 PAW double counting = 61167.88983044 -59545.18077075 entropy T*S EENTRO = -0.02819279 eigenvalues EBANDS = -2290.54035260 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.18183387 eV energy without entropy = -412.15364108 energy(sigma->0) = -412.17243627 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14633 total energy-change (2. order) : 0.4643904E+00 (-0.5482272E-02) number of electron 674.0000014 magnetization 28.6712965 augmentation part 200.0067798 magnetization 22.8726953 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.126735 electrons x Angstroem Tr[quadrupol] -14405.187605 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000470 eV added-field ion interaction -4.941023 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64207E+00 rms(broyden)= 0.64206E+00 rms(prec ) = 0.66362E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9253 5.7130 4.0316 2.2218 1.5171 1.5171 0.9971 0.9971 0.7279 0.7279 0.6239 0.6239 0.5448 0.5448 0.3430 0.3430 0.1087 0.3646 0.3200 0.3200 0.2536 0.2444 0.2286 0.2052 0.1884 0.1749 0.1749 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.71068963 Ewald energy TEWEN = 348825.32964502 -Hartree energ DENC = -399018.07511520 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.99058396 PAW double counting = 61179.68802585 -59557.01489739 entropy T*S EENTRO = -0.03132079 eigenvalues EBANDS = -2252.26568782 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.71744343 eV energy without entropy = -411.68612264 energy(sigma->0) = -411.70700317 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17417 total energy-change (2. order) : 0.1598583E+00 (-0.3770807E-01) number of electron 674.0000014 magnetization 31.8287996 augmentation part 199.5911417 magnetization 22.2721939 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.499037 electrons x Angstroem Tr[quadrupol] -14409.431229 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007286 eV added-field ion interaction -20.944968 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66201E+00 rms(broyden)= 0.66060E+00 rms(prec ) = 0.74172E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9475 5.6441 5.1655 2.2543 1.5469 1.5469 1.0339 1.0339 0.7418 0.7418 0.6307 0.6307 0.5359 0.5359 0.3431 0.3431 0.3763 0.1087 0.3101 0.3101 0.2892 0.2529 0.2295 0.2347 0.2051 0.1884 0.1744 0.1744 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.69992912 Ewald energy TEWEN = 348825.32964502 -Hartree energ DENC = -399123.98910603 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.00117029 PAW double counting = 61184.36205278 -59561.91004752 entropy T*S EENTRO = -0.00906028 eigenvalues EBANDS = -2130.99280179 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.55758511 eV energy without entropy = -411.54852483 energy(sigma->0) = -411.55456502 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15932 total energy-change (2. order) :-0.1719393E-02 (-0.1118145E-01) number of electron 674.0000014 magnetization 30.9030220 augmentation part 199.1956245 magnetization 20.9343511 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.684599 electrons x Angstroem Tr[quadrupol] -14411.205947 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013711 eV added-field ion interaction -30.775738 eV (added to PSCEN) Broyden mixing: rms(total) = 0.95948E+00 rms(broyden)= 0.95854E+00 rms(prec ) = 0.11061E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9299 6.1286 4.9417 2.1639 1.5649 1.5649 1.0491 1.0491 0.7390 0.7390 0.6448 0.6448 0.5355 0.5355 0.3431 0.3431 0.1699 0.1087 0.3616 0.3189 0.3189 0.3079 0.2526 0.2289 0.2392 0.2051 0.1884 0.1746 0.1746 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1322.86273348 Ewald energy TEWEN = 348825.32964502 -Hartree energ DENC = -399173.71222774 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.06899756 PAW double counting = 61200.54318177 -59578.19471647 entropy T*S EENTRO = -0.00081851 eigenvalues EBANDS = -2072.40673293 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.55930450 eV energy without entropy = -411.55848600 energy(sigma->0) = -411.55903167 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14179 total energy-change (2. order) : 0.1826415E+00 (-0.9957825E-02) number of electron 674.0000014 magnetization 29.6463549 augmentation part 199.1799330 magnetization 19.9150719 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.735453 electrons x Angstroem Tr[quadrupol] -14411.616301 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015824 eV added-field ion interaction -33.061863 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98428E+00 rms(broyden)= 0.98424E+00 rms(prec ) = 0.11337E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9253 6.8236 3.5931 2.0671 1.6231 1.6231 1.0319 1.1225 1.1225 0.7412 0.7412 0.6437 0.6437 0.3433 0.3433 0.5271 0.4759 0.4759 0.3633 0.3633 0.1087 0.3029 0.2855 0.2286 0.2507 0.2442 0.2052 0.1884 0.1747 0.1747 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1320.57449518 Ewald energy TEWEN = 348825.32964502 -Hartree energ DENC = -399181.98039384 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.43189132 PAW double counting = 61210.40455452 -59588.26079394 entropy T*S EENTRO = -0.00179030 eigenvalues EBANDS = -2061.82490432 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.37666304 eV energy without entropy = -411.37487274 energy(sigma->0) = -411.37606627 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15863 total energy-change (2. order) :-0.6490081E+00 (-0.2791604E-01) number of electron 674.0000014 magnetization 27.1577717 augmentation part 199.1564431 magnetization 17.8681568 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.783219 electrons x Angstroem Tr[quadrupol] -14411.897421 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017946 eV added-field ion interaction -35.209135 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10427E+01 rms(broyden)= 0.10427E+01 rms(prec ) = 0.11927E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9248 7.5063 2.2504 2.2504 2.0679 1.6381 1.6381 1.1538 1.1538 0.7367 0.7367 0.6277 0.6277 0.3433 0.3433 0.5571 0.4455 0.4208 0.4208 0.3801 0.1087 0.3050 0.3050 0.2650 0.2529 0.2291 0.2359 0.2052 0.1884 0.1747 0.1747 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1318.42510110 Ewald energy TEWEN = 348825.32964502 -Hartree energ DENC = -399184.08418799 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.79168152 PAW double counting = 61222.30501622 -59600.44206110 entropy T*S EENTRO = -0.00756893 eigenvalues EBANDS = -2057.29393027 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.02567112 eV energy without entropy = -412.01810219 energy(sigma->0) = -412.02314815 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16118 total energy-change (2. order) :-0.6556516E+00 (-0.3234548E-01) number of electron 674.0000014 magnetization 25.7577242 augmentation part 199.5181585 magnetization 16.7276058 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.825227 electrons x Angstroem Tr[quadrupol] -14410.390418 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.019923 eV added-field ion interaction -66.643712 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72706E+00 rms(broyden)= 0.72606E+00 rms(prec ) = 0.81039E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9495 7.8998 2.5589 2.5589 2.1735 1.6342 1.6342 1.1825 1.1825 0.7421 0.7421 0.6035 0.6035 0.3433 0.3433 0.5596 0.5596 0.5368 0.5368 0.1087 0.3456 0.3456 0.2964 0.2964 0.2520 0.2288 0.2410 0.2052 0.1884 0.1747 0.1747 0.1829 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1286.98854749 Ewald energy TEWEN = 348825.32964502 -Hartree energ DENC = -399171.04789754 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.66349472 PAW double counting = 61206.28698402 -59584.52920088 entropy T*S EENTRO = -0.01447143 eigenvalues EBANDS = -2038.30905746 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.68132276 eV energy without entropy = -412.66685133 energy(sigma->0) = -412.67649895 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16052 total energy-change (2. order) : 0.4951908E+00 (-0.4355982E+00) number of electron 674.0000014 magnetization 25.9068940 augmentation part 199.5291284 magnetization 17.4077400 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.944240 electrons x Angstroem Tr[quadrupol] -14412.167194 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.026084 eV added-field ion interaction -59.351380 eV (added to PSCEN) Broyden mixing: rms(total) = 0.79672E+00 rms(broyden)= 0.79671E+00 rms(prec ) = 0.87118E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9296 8.1599 2.4000 2.4000 2.1627 1.6546 1.6546 1.1886 1.1886 0.7453 0.7453 0.6206 0.6206 0.3433 0.3433 0.3018 0.5542 0.5542 0.5308 0.5308 0.1087 0.3471 0.3471 0.2946 0.2946 0.2517 0.2415 0.2287 0.2052 0.1884 0.1747 0.1747 0.1910 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1294.27471795 Ewald energy TEWEN = 348825.32964502 -Hartree energ DENC = -399190.84793211 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.07757189 PAW double counting = 61176.71748939 -59554.86854474 entropy T*S EENTRO = -0.01778376 eigenvalues EBANDS = -2024.80192891 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.18613196 eV energy without entropy = -412.16834821 energy(sigma->0) = -412.18020404 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12044 total energy-change (2. order) :-0.7723980E+00 (-0.5567397E-01) number of electron 674.0000014 magnetization 25.7702597 augmentation part 199.5189446 magnetization 17.1936089 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.916075 electrons x Angstroem Tr[quadrupol] -14412.316494 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.024551 eV added-field ion interaction -49.381304 eV (added to PSCEN) Broyden mixing: rms(total) = 0.79570E+00 rms(broyden)= 0.79569E+00 rms(prec ) = 0.87188E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9141 8.2834 2.3934 2.3934 2.1618 1.6682 1.6682 1.1974 1.1974 0.7461 0.7461 0.4270 0.6308 0.6308 0.3433 0.3433 0.5674 0.5674 0.5250 0.5250 0.3461 0.3461 0.1087 0.2952 0.2952 0.2517 0.2413 0.2287 0.2052 0.1884 0.1747 0.1747 0.1917 0.1036 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1304.24632738 Ewald energy TEWEN = 348825.32964502 -Hartree energ DENC = -399188.19550851 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.84888308 PAW double counting = 61181.38227713 -59559.59492485 entropy T*S EENTRO = -0.01626441 eigenvalues EBANDS = -2037.90959814 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.95853000 eV energy without entropy = -412.94226559 energy(sigma->0) = -412.95310853 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11562 total energy-change (2. order) : 0.1669167E+00 (-0.5327893E-02) number of electron 674.0000014 magnetization 25.4640114 augmentation part 199.5227211 magnetization 16.9623967 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.910973 electrons x Angstroem Tr[quadrupol] -14412.602720 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.024278 eV added-field ion interaction -43.670243 eV (added to PSCEN) Broyden mixing: rms(total) = 0.82631E+00 rms(broyden)= 0.82631E+00 rms(prec ) = 0.90076E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9275 8.4829 2.5782 2.5782 2.1987 1.6511 1.6511 1.2013 1.2013 0.7499 0.7499 0.5010 0.5010 0.6494 0.6494 0.3433 0.3433 0.5811 0.5811 0.5183 0.5183 0.1087 0.3478 0.3478 0.3001 0.3001 0.2285 0.2533 0.2441 0.2441 0.2052 0.1747 0.1747 0.1884 0.1884 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1309.95766056 Ewald energy TEWEN = 348825.32964502 -Hartree energ DENC = -399187.67548501 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.82394801 PAW double counting = 61188.89273645 -59567.18217750 entropy T*S EENTRO = -0.01726292 eigenvalues EBANDS = -2043.87131118 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.79161327 eV energy without entropy = -412.77435035 energy(sigma->0) = -412.78585896 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14194 total energy-change (2. order) : 0.3017398E+00 (-0.4387916E-01) number of electron 674.0000014 magnetization 25.6961332 augmentation part 199.5129637 magnetization 17.2691642 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.978774 electrons x Angstroem Tr[quadrupol] -14413.571162 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.028027 eV added-field ion interaction -44.000190 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87057E+00 rms(broyden)= 0.87057E+00 rms(prec ) = 0.94405E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8974 8.4682 2.5245 2.5245 2.1904 1.6599 1.6599 1.2062 1.2062 0.7492 0.7492 0.6476 0.6476 0.3193 0.3433 0.3433 0.5806 0.5806 0.5185 0.5185 0.3306 0.3306 0.1087 0.3482 0.3482 0.3011 0.3011 0.2286 0.2540 0.2450 0.2450 0.2052 0.1747 0.1747 0.1884 0.1883 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1309.62396561 Ewald energy TEWEN = 348825.32964502 -Hartree energ DENC = -399205.44308117 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.90605987 PAW double counting = 61166.28553477 -59544.50609806 entropy T*S EENTRO = -0.01697779 eigenvalues EBANDS = -2025.61955505 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.48987348 eV energy without entropy = -412.47289569 energy(sigma->0) = -412.48421422 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11402 total energy-change (2. order) :-0.4378563E-01 (-0.9109007E-02) number of electron 674.0000014 magnetization 25.8330775 augmentation part 199.5197882 magnetization 17.3155655 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.964289 electrons x Angstroem Tr[quadrupol] -14413.341642 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.027203 eV added-field ion interaction -43.349045 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87031E+00 rms(broyden)= 0.87031E+00 rms(prec ) = 0.94336E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8999 8.4625 2.4441 2.4441 2.1827 1.6610 1.6610 1.2098 1.2098 0.9326 0.7517 0.7517 0.6525 0.6525 0.4905 0.4905 0.5839 0.5839 0.3433 0.3433 0.5155 0.5155 0.3485 0.3485 0.1087 0.3011 0.3011 0.2556 0.2458 0.2458 0.2285 0.2053 0.2040 0.1884 0.1747 0.1747 0.1844 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1310.27593408 Ewald energy TEWEN = 348825.32964502 -Hartree energ DENC = -399199.99088917 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.95323501 PAW double counting = 61182.75192236 -59561.04953466 entropy T*S EENTRO = -0.01645089 eigenvalues EBANDS = -2031.73815417 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.53365911 eV energy without entropy = -412.51720821 energy(sigma->0) = -412.52817547 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12964 total energy-change (2. order) : 0.9129652E-01 (-0.1156554E-01) number of electron 674.0000014 magnetization 25.8208805 augmentation part 199.5297950 magnetization 17.2388781 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.969784 electrons x Angstroem Tr[quadrupol] -14413.250486 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.027514 eV added-field ion interaction -43.596038 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89263E+00 rms(broyden)= 0.89263E+00 rms(prec ) = 0.96314E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8914 8.4522 2.3481 2.3481 2.1868 1.6520 1.6520 1.3528 1.2056 1.2056 0.7541 0.7541 0.5953 0.5953 0.6546 0.6546 0.5845 0.5845 0.3433 0.3433 0.5156 0.5156 0.3481 0.3481 0.1087 0.2990 0.2990 0.2531 0.2410 0.2410 0.2282 0.2052 0.1884 0.1747 0.1747 0.1932 0.1910 0.1910 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1310.02862974 Ewald energy TEWEN = 348825.32964502 -Hartree energ DENC = -399197.16902139 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.00549783 PAW double counting = 61203.98065609 -59582.36851072 entropy T*S EENTRO = -0.01583135 eigenvalues EBANDS = -2034.18406112 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.44236259 eV energy without entropy = -412.42653124 energy(sigma->0) = -412.43708547 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11121 total energy-change (2. order) :-0.1195745E+00 (-0.3565583E-02) number of electron 674.0000014 magnetization 25.8580137 augmentation part 199.5322165 magnetization 17.2845428 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.961453 electrons x Angstroem Tr[quadrupol] -14413.138330 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.027044 eV added-field ion interaction -43.221543 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89223E+00 rms(broyden)= 0.89222E+00 rms(prec ) = 0.96229E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8849 8.4676 2.2810 2.2810 2.1966 1.6990 1.6462 1.6462 1.2026 1.2026 0.7534 0.7534 0.6645 0.6645 0.6545 0.6545 0.5838 0.5838 0.5178 0.5178 0.3433 0.3433 0.3484 0.3484 0.1087 0.3010 0.3010 0.2375 0.2375 0.2540 0.2448 0.2448 0.2285 0.2052 0.1884 0.1910 0.1747 0.1747 0.1788 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1310.40359625 Ewald energy TEWEN = 348825.32964502 -Hartree energ DENC = -399194.39738470 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.91508281 PAW double counting = 61210.02364404 -59588.40333223 entropy T*S EENTRO = -0.01581466 eigenvalues EBANDS = -2037.36800692 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.56193707 eV energy without entropy = -412.54612241 energy(sigma->0) = -412.55666552 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14027 total energy-change (2. order) : 0.1134139E+01 (-0.1192714E+00) number of electron 674.0000014 magnetization 26.1651378 augmentation part 199.5435053 magnetization 17.5797613 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.996157 electrons x Angstroem Tr[quadrupol] -14413.492212 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.029031 eV added-field ion interaction -44.781645 eV (added to PSCEN) Broyden mixing: rms(total) = 0.94059E+00 rms(broyden)= 0.94058E+00 rms(prec ) = 0.10092E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9021 8.5500 2.2922 2.2922 2.2381 2.2007 1.6414 1.6414 1.2027 1.2027 0.8422 0.8422 0.7474 0.7474 0.6552 0.6552 0.3433 0.3433 0.5827 0.5827 0.5177 0.5177 0.3908 0.3908 0.1087 0.3474 0.3474 0.3004 0.3004 0.2587 0.2587 0.2525 0.2407 0.2287 0.2052 0.1747 0.1747 0.1884 0.1868 0.1868 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1308.84150639 Ewald energy TEWEN = 348825.32964502 -Hartree energ DENC = -399202.43873560 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.39785922 PAW double counting = 61199.59518348 -59578.10388273 entropy T*S EENTRO = -0.01658119 eigenvalues EBANDS = -2026.98342644 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.42779855 eV energy without entropy = -411.41121735 energy(sigma->0) = -411.42227148 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13296 total energy-change (2. order) : 0.9956406E+00 (-0.3470451E-01) number of electron 674.0000014 magnetization 26.7763183 augmentation part 199.5606069 magnetization 18.0385841 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.965052 electrons x Angstroem Tr[quadrupol] -14413.213937 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.027246 eV added-field ion interaction -43.383314 eV (added to PSCEN) Broyden mixing: rms(total) = 0.97281E+00 rms(broyden)= 0.97281E+00 rms(prec ) = 0.10381E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8826 8.4731 2.1851 2.1851 2.1882 1.6422 1.6422 1.3195 1.3195 1.1975 1.1975 0.8274 0.8274 0.7487 0.7487 0.6598 0.6598 0.3433 0.3433 0.5876 0.5876 0.5170 0.5170 0.3954 0.3954 0.1087 0.3476 0.3476 0.3048 0.3048 0.2883 0.2570 0.2506 0.2421 0.2287 0.2052 0.1747 0.1747 0.1884 0.1879 0.1847 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1310.24162234 Ewald energy TEWEN = 348825.32964502 -Hartree energ DENC = -399195.71584468 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.91632085 PAW double counting = 61199.53361874 -59578.09114342 entropy T*S EENTRO = -0.01457176 eigenvalues EBANDS = -2034.58243831 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.43215791 eV energy without entropy = -410.41758615 energy(sigma->0) = -410.42730066 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15248 total energy-change (2. order) : 0.1198346E+01 (-0.2878204E-01) number of electron 674.0000014 magnetization 27.3034897 augmentation part 199.5959122 magnetization 18.2766617 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.828338 electrons x Angstroem Tr[quadrupol] -14412.098847 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.020074 eV added-field ion interaction -34.765987 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98365E+00 rms(broyden)= 0.98365E+00 rms(prec ) = 0.10455E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9224 8.3765 2.7215 2.7215 2.1747 1.6646 1.6646 1.6365 1.6365 1.1880 1.1880 1.0364 1.0364 0.7408 0.7408 0.6692 0.6692 0.3433 0.3433 0.5886 0.5886 0.5134 0.5134 0.4603 0.4603 0.1087 0.3433 0.3433 0.3284 0.3284 0.2998 0.2998 0.2286 0.2544 0.2477 0.2432 0.2052 0.1747 0.1747 0.1884 0.1883 0.1840 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1318.86612161 Ewald energy TEWEN = 348825.32964502 -Hartree energ DENC = -399165.17341089 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.43524134 PAW double counting = 61215.95469307 -59594.47337439 entropy T*S EENTRO = -0.01131858 eigenvalues EBANDS = -2073.11204262 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.23381214 eV energy without entropy = -409.22249356 energy(sigma->0) = -409.23003928 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15760 total energy-change (2. order) : 0.1450318E+01 (-0.3014213E-01) number of electron 674.0000014 magnetization 27.8911808 augmentation part 199.6284875 magnetization 18.6347472 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.713828 electrons x Angstroem Tr[quadrupol] -14409.137503 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014907 eV added-field ion interaction -55.517580 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10047E+01 rms(broyden)= 0.10047E+01 rms(prec ) = 0.10586E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9513 8.3590 3.2781 3.2781 2.1811 1.7412 1.7412 1.6134 1.6134 1.2720 1.2720 1.1818 1.1818 0.7236 0.7236 0.6721 0.6721 0.3433 0.3433 0.5729 0.5729 0.5415 0.5415 0.5155 0.5155 0.1087 0.3555 0.3555 0.3512 0.3512 0.3043 0.3043 0.2820 0.2552 0.2496 0.2426 0.2286 0.2052 0.1747 0.1747 0.1884 0.1883 0.1841 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1298.11969534 Ewald energy TEWEN = 348825.32964502 -Hartree energ DENC = -399126.05713561 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.07276885 PAW double counting = 61240.14116129 -59618.59665738 entropy T*S EENTRO = -0.00999658 eigenvalues EBANDS = -2090.73360794 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.78349370 eV energy without entropy = -407.77349712 energy(sigma->0) = -407.78016151 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16458 total energy-change (2. order) : 0.1210286E+01 (-0.2829634E-01) number of electron 674.0000014 magnetization 28.9041409 augmentation part 199.6798287 magnetization 19.3959189 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.427114 electrons x Angstroem Tr[quadrupol] -14407.146698 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005337 eV added-field ion interaction -24.298071 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99986E+00 rms(broyden)= 0.99986E+00 rms(prec ) = 0.10506E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9752 8.1853 3.7957 3.7957 2.1830 1.7805 1.7805 1.6103 1.6103 1.4788 1.4788 1.1946 1.1946 0.7367 0.7367 0.6650 0.6650 0.6397 0.6397 0.3433 0.3433 0.5665 0.5665 0.5237 0.5237 0.4036 0.4036 0.1087 0.3494 0.3494 0.3101 0.3101 0.2925 0.2804 0.2543 0.2483 0.2429 0.2286 0.2052 0.1747 0.1747 0.1884 0.1883 0.1841 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1329.34877479 Ewald energy TEWEN = 348825.32964502 -Hartree energ DENC = -399057.43052326 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.38854598 PAW double counting = 61278.54315495 -59656.91663441 entropy T*S EENTRO = -0.00734212 eigenvalues EBANDS = -2189.77946218 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.57320792 eV energy without entropy = -406.56586581 energy(sigma->0) = -406.57076055 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16713 total energy-change (2. order) : 0.1615739E+01 (-0.4197045E-01) number of electron 674.0000014 magnetization 29.1450275 augmentation part 199.7262065 magnetization 19.2415881 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.129502 electrons x Angstroem Tr[quadrupol] -14404.079934 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000491 eV added-field ion interaction -11.231075 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99559E+00 rms(broyden)= 0.99559E+00 rms(prec ) = 0.10436E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9479 8.2829 3.5829 3.5829 2.1854 1.7549 1.7549 1.6073 1.6073 1.4291 1.4291 1.1912 1.1912 0.7261 0.7261 0.6706 0.6706 0.6302 0.6302 0.2819 0.3433 0.3433 0.5642 0.5642 0.5253 0.5253 0.4050 0.4050 0.1087 0.3500 0.3500 0.3111 0.3111 0.2964 0.2793 0.2544 0.2486 0.2429 0.2286 0.2052 0.1747 0.1747 0.1884 0.1883 0.1841 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.42061669 Ewald energy TEWEN = 348825.32964502 -Hartree energ DENC = -398984.25465728 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.14330769 PAW double counting = 61326.75491687 -59705.09124969 entropy T*S EENTRO = -0.00494902 eigenvalues EBANDS = -2275.20573220 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.95746860 eV energy without entropy = -404.95251959 energy(sigma->0) = -404.95581893 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12718 total energy-change (2. order) : 0.4701925E+00 (-0.2707929E-02) number of electron 674.0000014 magnetization 28.9964679 augmentation part 199.7334417 magnetization 19.0085844 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 -0.057714 electrons x Angstroem Tr[quadrupol] -14403.458370 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000097 eV added-field ion interaction -5.866211 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10003E+01 rms(broyden)= 0.10003E+01 rms(prec ) = 0.10491E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9049 5.9005 3.9575 2.6042 2.6042 2.1858 2.1064 2.1064 1.2201 0.7901 0.7901 0.6637 0.6637 0.8057 0.8057 0.7061 0.7061 0.3143 0.3143 0.6417 0.4977 0.4977 0.4839 0.4295 0.4295 0.3460 0.3366 0.3366 0.3113 0.2974 0.2524 0.2524 0.2529 0.2449 0.2311 0.1699 0.1714 0.2047 0.1896 0.1881 0.1841 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.78587409 Ewald energy TEWEN = 348825.32964502 -Hartree energ DENC = -398970.23120081 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.43558921 PAW double counting = 61335.93587803 -59714.27264151 entropy T*S EENTRO = -0.00465803 eigenvalues EBANDS = -2294.41639539 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.48727608 eV energy without entropy = -404.48261805 energy(sigma->0) = -404.48572340 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17882 total energy-change (2. order) :-0.1782689E+01 (-0.5983387E+00) number of electron 674.0000014 magnetization 27.0458943 augmentation part 199.7225768 magnetization 17.3340544 DIPCOR: dipole corrections for dipol direction 3 min pos 279, dipolmoment 0.000000 0.000000 -0.318963 electrons x Angstroem Tr[quadrupol] -14405.650405 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002976 eV added-field ion interaction -34.323829 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11149E+01 rms(broyden)= 0.11149E+01 rms(prec ) = 0.11835E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9251 6.2917 4.3228 2.6631 2.6631 2.0942 2.0942 2.1679 1.3255 0.7875 0.7875 0.8927 0.8927 0.8164 0.8164 0.7195 0.7195 0.2860 0.2860 0.6398 0.5820 0.5820 0.4380 0.4380 0.4753 0.0735 0.3507 0.3395 0.3395 0.3216 0.3106 0.2966 0.2562 0.2562 0.2506 0.2409 0.1735 0.1735 0.2050 0.1886 0.1876 0.1846 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1319.32537741 Ewald energy TEWEN = 348825.32964502 -Hartree energ DENC = -399030.06869749 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.77961813 PAW double counting = 61414.62464536 -59793.21682343 entropy T*S EENTRO = -0.00978903 eigenvalues EBANDS = -2206.98457449 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.26996521 eV energy without entropy = -406.26017618 energy(sigma->0) = -406.26670220 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17019 total energy-change (2. order) :-0.2209642E+01 (-0.2337055E+00) number of electron 674.0000014 magnetization 24.8536810 augmentation part 199.7269334 magnetization 15.9321937 DIPCOR: dipole corrections for dipol direction 3 min pos 280, dipolmoment 0.000000 0.000000 -0.437415 electrons x Angstroem Tr[quadrupol] -14406.657336 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005598 eV added-field ion interaction -48.375602 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11223E+01 rms(broyden)= 0.11223E+01 rms(prec ) = 0.11837E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9374 6.8573 4.8004 2.7424 2.7424 2.1527 1.7335 1.7335 1.1339 1.1339 1.3291 0.8159 0.8159 0.8309 0.8309 0.3323 0.3323 0.7227 0.7227 0.6417 0.5837 0.5837 0.4354 0.4354 0.4711 0.2106 0.2106 0.3516 0.3256 0.3256 0.3150 0.3150 0.3034 0.1660 0.2537 0.2511 0.2401 0.2480 0.2047 0.1742 0.1884 0.1876 0.1842 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1305.27098311 Ewald energy TEWEN = 348825.32964502 -Hartree energ DENC = -399054.39562097 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.41771855 PAW double counting = 61416.89573614 -59795.52629037 entropy T*S EENTRO = -0.01489203 eigenvalues EBANDS = -2169.40751968 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.47960692 eV energy without entropy = -408.46471489 energy(sigma->0) = -408.47464291 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17118 total energy-change (2. order) :-0.1763160E+01 (-0.2279482E+00) number of electron 674.0000014 magnetization 24.6471860 augmentation part 199.7413951 magnetization 16.7400527 DIPCOR: dipole corrections for dipol direction 3 min pos 280, dipolmoment 0.000000 0.000000 -0.565312 electrons x Angstroem Tr[quadrupol] -14407.698456 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009349 eV added-field ion interaction -62.520337 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11852E+01 rms(broyden)= 0.11852E+01 rms(prec ) = 0.12409E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9239 7.0543 4.4051 2.7703 2.7703 2.1389 1.8978 1.8978 1.3567 0.6405 0.8742 0.8742 0.8544 0.8544 0.8285 0.8285 0.7293 0.7293 0.2761 0.2761 0.6739 0.5832 0.5832 0.4724 0.4216 0.4216 0.3496 0.3496 0.3493 0.3214 0.3120 0.3000 0.1561 0.2556 0.2556 0.2551 0.2505 0.2389 0.2054 0.1842 0.1842 0.1762 0.1888 0.1844 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1291.12249593 Ewald energy TEWEN = 348825.32964502 -Hartree energ DENC = -399080.12284635 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.41140917 PAW double counting = 61436.77739998 -59815.43620040 entropy T*S EENTRO = -0.02306930 eigenvalues EBANDS = -2130.25223447 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.24276710 eV energy without entropy = -410.21969781 energy(sigma->0) = -410.23507734 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13166 total energy-change (2. order) : 0.2236665E-01 (-0.8690388E-02) number of electron 674.0000014 magnetization 23.9411964 augmentation part 199.7334703 magnetization 16.1395149 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.627836 electrons x Angstroem Tr[quadrupol] -14408.702691 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011532 eV added-field ion interaction -50.702809 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11931E+01 rms(broyden)= 0.11931E+01 rms(prec ) = 0.12467E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9313 7.3417 4.4097 2.7467 2.7467 2.1864 2.1864 2.1394 0.8163 1.3613 1.0148 1.0148 0.6955 0.6955 0.8282 0.8282 0.7261 0.7261 0.3312 0.3312 0.6823 0.5835 0.5835 0.4741 0.4156 0.4156 0.1544 0.1544 0.3406 0.3406 0.3473 0.3234 0.3234 0.3065 0.1728 0.1728 0.1847 0.1883 0.1912 0.2050 0.2820 0.2419 0.2507 0.2552 0.2609 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1302.93784176 Ewald energy TEWEN = 348825.32964502 -Hartree energ DENC = -399090.45559287 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.44092827 PAW double counting = 61415.45508143 -59794.12057060 entropy T*S EENTRO = -0.02396578 eigenvalues EBANDS = -2131.73440099 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.22040045 eV energy without entropy = -410.19643467 energy(sigma->0) = -410.21241186 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13974 total energy-change (2. order) : 0.7826009E-01 (-0.1841192E-01) number of electron 674.0000014 magnetization 29.8855836 augmentation part 199.7320529 magnetization 22.4706160 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.674371 electrons x Angstroem Tr[quadrupol] -14410.052191 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013305 eV added-field ion interaction -44.400510 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12438E+01 rms(broyden)= 0.12438E+01 rms(prec ) = 0.13025E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8602 4.3962 4.0270 4.0270 2.0846 2.0846 2.2066 1.0438 1.0438 1.1725 0.9667 0.9667 0.4908 0.2932 0.2932 0.6325 0.6325 0.6329 0.6329 0.5111 0.5111 0.5633 0.3430 0.3430 0.4284 0.4284 0.1298 0.3410 0.3410 0.1760 0.1760 0.1841 0.1909 0.2039 0.3105 0.2970 0.2384 0.2473 0.2788 0.2690 0.2690 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1309.23836805 Ewald energy TEWEN = 348825.32964502 -Hartree energ DENC = -399106.56424090 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.42945650 PAW double counting = 61399.73046097 -59778.39688112 entropy T*S EENTRO = -0.02580575 eigenvalues EBANDS = -2121.83377645 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.14214036 eV energy without entropy = -410.11633461 energy(sigma->0) = -410.13353845 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17876 total energy-change (2. order) : 0.3090013E+01 (-0.4806356E+00) number of electron 674.0000014 magnetization 27.7321885 augmentation part 199.7909824 magnetization 17.8283704 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.377637 electrons x Angstroem Tr[quadrupol] -14406.472146 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004172 eV added-field ion interaction -33.877459 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10629E+01 rms(broyden)= 0.10629E+01 rms(prec ) = 0.11394E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8831 5.7178 3.6724 3.6724 2.0729 2.0729 2.2087 1.1696 1.1696 1.3931 0.7130 0.9824 0.9824 0.2993 0.2993 0.6208 0.6208 0.6286 0.6286 0.5072 0.5072 0.5927 0.4072 0.4072 0.4505 0.4505 0.1094 0.3515 0.3446 0.3446 0.1752 0.1752 0.1846 0.1907 0.2040 0.3092 0.2709 0.2709 0.2411 0.2490 0.2564 0.2830 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1319.77055132 Ewald energy TEWEN = 348825.32964502 -Hartree energ DENC = -399035.64029716 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.66763090 PAW double counting = 61391.70557067 -59770.19821475 entropy T*S EENTRO = -0.00955654 eigenvalues EBANDS = -2202.62809030 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.05212753 eV energy without entropy = -407.04257099 energy(sigma->0) = -407.04894202 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17842 total energy-change (2. order) :-0.2410172E+01 (-0.8000535E-01) number of electron 674.0000014 magnetization 26.6273489 augmentation part 199.7027839 magnetization 17.3335363 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 -0.929309 electrons x Angstroem Tr[quadrupol] -14409.803302 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.025266 eV added-field ion interaction -94.458238 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11502E+01 rms(broyden)= 0.11502E+01 rms(prec ) = 0.11983E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9082 7.0109 3.5995 3.5995 2.0783 2.0783 2.1683 1.1456 1.1456 0.9087 1.2782 0.9965 0.9965 0.9194 0.3078 0.3078 0.5816 0.5816 0.6407 0.6407 0.6295 0.4007 0.4007 0.4943 0.4517 0.4517 0.1117 0.3816 0.3816 0.1758 0.1758 0.2042 0.1906 0.1843 0.3227 0.3227 0.2365 0.2490 0.2551 0.2702 0.2962 0.2897 0.2822 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1259.16867906 Ewald energy TEWEN = 348825.32964502 -Hartree energ DENC = -399156.68442979 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.52155793 PAW double counting = 61355.08361522 -59733.77758797 entropy T*S EENTRO = -0.00911943 eigenvalues EBANDS = -2022.04529325 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.46229990 eV energy without entropy = -409.45318047 energy(sigma->0) = -409.45926009 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17564 total energy-change (2. order) :-0.1663407E+01 (-0.7873903E-01) number of electron 674.0000014 magnetization 27.6701508 augmentation part 199.7294032 magnetization 18.7101263 DIPCOR: dipole corrections for dipol direction 3 min pos 279, dipolmoment 0.000000 0.000000 -0.901206 electrons x Angstroem Tr[quadrupol] -14409.308799 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.023761 eV added-field ion interaction -96.979502 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11397E+01 rms(broyden)= 0.11397E+01 rms(prec ) = 0.11871E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9165 7.2882 3.7111 3.7111 2.0985 2.0985 2.1773 1.1384 1.1384 0.9466 1.2822 1.2822 0.9248 0.9248 0.6498 0.6498 0.3064 0.3064 0.6395 0.6395 0.6235 0.4305 0.4305 0.4337 0.4337 0.4886 0.1113 0.3939 0.3939 0.3365 0.3365 0.1754 0.1754 0.1845 0.1912 0.2040 0.3130 0.2911 0.2911 0.2701 0.2363 0.2467 0.2467 0.2596 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1256.64891938 Ewald energy TEWEN = 348825.32964502 -Hartree energ DENC = -399142.08701062 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.20781773 PAW double counting = 61374.11457733 -59752.86771011 entropy T*S EENTRO = -0.01210737 eigenvalues EBANDS = -2034.41047112 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.12570645 eV energy without entropy = -411.11359908 energy(sigma->0) = -411.12167066 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17285 total energy-change (2. order) :-0.3361745E+00 (-0.1317903E+00) number of electron 674.0000014 magnetization 28.1396032 augmentation part 199.7388180 magnetization 18.6132286 DIPCOR: dipole corrections for dipol direction 3 min pos 279, dipolmoment 0.000000 0.000000 -0.897372 electrons x Angstroem Tr[quadrupol] -14408.717858 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.023559 eV added-field ion interaction -96.566877 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11334E+01 rms(broyden)= 0.11334E+01 rms(prec ) = 0.11816E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8932 7.2822 3.6000 3.6000 2.1467 2.1467 2.1926 1.3096 1.3096 1.2967 1.2967 0.4472 0.8913 0.8913 0.6965 0.6965 0.3000 0.3000 0.6456 0.6456 0.4238 0.4238 0.6217 0.5092 0.4383 0.4383 0.0970 0.0970 0.3881 0.3881 0.3317 0.3317 0.1781 0.1781 0.1818 0.1880 0.2047 0.3085 0.3067 0.2934 0.2361 0.2511 0.2511 0.2724 0.2670 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1257.06174663 Ewald energy TEWEN = 348825.32964502 -Hartree energ DENC = -399131.56583796 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.02646188 PAW double counting = 61399.53067377 -59778.34497208 entropy T*S EENTRO = -0.00763075 eigenvalues EBANDS = -2045.44260076 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.46188093 eV energy without entropy = -411.45425018 energy(sigma->0) = -411.45933735 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13764 total energy-change (2. order) : 0.7195775E-01 (-0.3105500E-01) number of electron 674.0000014 magnetization 28.5709495 augmentation part 199.7363658 magnetization 18.8511394 DIPCOR: dipole corrections for dipol direction 3 min pos 279, dipolmoment 0.000000 0.000000 -0.913198 electrons x Angstroem Tr[quadrupol] -14408.723866 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.024397 eV added-field ion interaction -98.269874 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11573E+01 rms(broyden)= 0.11573E+01 rms(prec ) = 0.12058E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8004 3.1871 2.6236 2.6236 2.0879 2.0879 2.1313 2.1313 1.2388 1.2388 1.1391 1.1391 0.6965 0.6965 0.4060 0.4060 0.3397 0.3397 0.5176 0.5176 0.6186 0.4846 0.4846 0.4256 0.4256 0.0918 0.3792 0.3792 0.3150 0.3150 0.3293 0.1740 0.1740 0.1868 0.1868 0.1859 0.2935 0.2463 0.2508 0.2543 0.2654 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1255.35791117 Ewald energy TEWEN = 348825.32964502 -Hartree energ DENC = -399134.55439058 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.02308729 PAW double counting = 61404.66370660 -59783.48757450 entropy T*S EENTRO = -0.00650649 eigenvalues EBANDS = -2040.66643500 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.38992318 eV energy without entropy = -411.38341668 energy(sigma->0) = -411.38775435 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17440 total energy-change (2. order) : 0.1637013E+01 (-0.3765319E-01) number of electron 674.0000014 magnetization 27.6230507 augmentation part 199.7823601 magnetization 17.8652858 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.617546 electrons x Angstroem Tr[quadrupol] -14407.362827 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011157 eV added-field ion interaction -44.344224 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11150E+01 rms(broyden)= 0.11150E+01 rms(prec ) = 0.11565E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7991 3.1873 2.4293 2.4293 2.4094 2.4094 2.1467 2.1467 1.2826 1.2826 1.1440 1.1440 0.4549 0.4549 0.6831 0.6831 0.3391 0.3391 0.5157 0.5157 0.6174 0.4858 0.4858 0.4164 0.4164 0.1000 0.3814 0.3814 0.3063 0.3063 0.3298 0.1742 0.1742 0.1850 0.1924 0.2139 0.3020 0.2844 0.2401 0.2527 0.2604 0.2604 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1309.29680095 Ewald energy TEWEN = 348825.32964502 -Hartree energ DENC = -399058.49453905 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.50826386 PAW double counting = 61424.57732438 -59803.32767218 entropy T*S EENTRO = -0.00744824 eigenvalues EBANDS = -2169.58591840 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.75291034 eV energy without entropy = -409.74546210 energy(sigma->0) = -409.75042760 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17141 total energy-change (2. order) : 0.1314555E+00 (-0.4158811E-01) number of electron 674.0000014 magnetization 25.5359321 augmentation part 199.8023248 magnetization 16.1274205 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.531764 electrons x Angstroem Tr[quadrupol] -14406.485223 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008273 eV added-field ion interaction -47.704003 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11285E+01 rms(broyden)= 0.11285E+01 rms(prec ) = 0.11668E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8196 2.8911 2.8911 3.0175 2.3271 2.3271 2.2549 2.2549 1.5312 1.1727 1.1727 1.1416 0.5551 0.5551 0.3286 0.3286 0.5960 0.5960 0.6643 0.6643 0.6211 0.3559 0.3559 0.5081 0.4628 0.4628 0.1020 0.3886 0.3886 0.3828 0.3297 0.3122 0.2938 0.1750 0.1750 0.1833 0.1876 0.2257 0.2257 0.2389 0.2683 0.2562 0.2546 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1305.93990627 Ewald energy TEWEN = 348825.32964502 -Hartree energ DENC = -399036.87684374 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.32843384 PAW double counting = 61448.12804169 -59826.90654030 entropy T*S EENTRO = -0.00924109 eigenvalues EBANDS = -2187.50548983 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.62145483 eV energy without entropy = -409.61221374 energy(sigma->0) = -409.61837447 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17277 total energy-change (2. order) : 0.2400713E+00 (-0.1122595E+00) number of electron 674.0000014 magnetization 21.4715405 augmentation part 199.8111540 magnetization 13.0270609 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 -0.479659 electrons x Angstroem Tr[quadrupol] -14405.991335 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006731 eV added-field ion interaction -47.323072 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11596E+01 rms(broyden)= 0.11596E+01 rms(prec ) = 0.11974E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8318 3.2117 3.2117 2.3191 2.3191 2.7055 2.2832 2.2832 1.8396 1.2561 1.2561 1.1553 0.5934 0.5934 0.7052 0.7052 0.6134 0.6134 0.3240 0.3240 0.6242 0.3618 0.3618 0.4981 0.4702 0.4702 0.1020 0.4016 0.4016 0.3760 0.3389 0.1732 0.1732 0.1856 0.1877 0.1933 0.3143 0.2940 0.2940 0.2282 0.2375 0.2522 0.2582 0.2582 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1306.32237942 Ewald energy TEWEN = 348825.32964502 -Hartree energ DENC = -399024.50232939 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.10101107 PAW double counting = 61460.14813101 -59838.91658324 entropy T*S EENTRO = -0.01969075 eigenvalues EBANDS = -2199.79457997 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.38138352 eV energy without entropy = -409.36169277 energy(sigma->0) = -409.37481994 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17613 total energy-change (2. order) : 0.2470907E+01 (-0.3404261E+00) number of electron 674.0000014 magnetization 21.3540121 augmentation part 199.8164180 magnetization 15.2604712 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 -0.510081 electrons x Angstroem Tr[quadrupol] -14406.687489 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007612 eV added-field ion interaction -51.846363 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12740E+01 rms(broyden)= 0.12739E+01 rms(prec ) = 0.13134E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8116 3.2496 3.2496 2.2567 2.2567 2.5738 2.3076 2.3076 1.9537 1.2601 1.2601 1.1702 0.5532 0.5532 0.7138 0.7138 0.6110 0.6110 0.3278 0.3278 0.6221 0.3425 0.3425 0.0412 0.4988 0.4708 0.4708 0.0975 0.3976 0.3976 0.3839 0.3376 0.1741 0.1741 0.1863 0.1897 0.1897 0.3125 0.2910 0.2910 0.2276 0.2420 0.2521 0.2592 0.2592 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1301.79820778 Ewald energy TEWEN = 348825.32964502 -Hartree energ DENC = -399028.88077191 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.37011142 PAW double counting = 61440.97222274 -59819.70288155 entropy T*S EENTRO = -0.02978838 eigenvalues EBANDS = -2189.71785544 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.91047702 eV energy without entropy = -406.88068864 energy(sigma->0) = -406.90054756 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12825 total energy-change (2. order) : 0.4588521E+00 (-0.2852253E-02) number of electron 674.0000014 magnetization 24.0826868 augmentation part 199.8113600 magnetization 18.0600459 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 -0.514919 electrons x Angstroem Tr[quadrupol] -14406.730787 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007757 eV added-field ion interaction -52.338199 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13129E+01 rms(broyden)= 0.13129E+01 rms(prec ) = 0.13515E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7874 3.6213 3.6213 3.0145 2.0430 2.0430 1.9657 1.1550 0.9963 0.9963 1.0509 1.0509 0.6044 0.6044 0.7587 0.6438 0.5413 0.5413 0.0590 0.0590 0.3897 0.3897 0.5510 0.0757 0.3538 0.3538 0.3856 0.3856 0.3351 0.3351 0.3050 0.3050 0.1743 0.1787 0.1857 0.1907 0.2178 0.2302 0.2682 0.2589 0.2547 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1301.30622691 Ewald energy TEWEN = 348825.32964502 -Hartree energ DENC = -399030.18152999 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.79287870 PAW double counting = 61438.96961622 -59817.71744411 entropy T*S EENTRO = -0.02967468 eigenvalues EBANDS = -2187.87197628 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.45162490 eV energy without entropy = -406.42195022 energy(sigma->0) = -406.44173334 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17860 total energy-change (2. order) :-0.3282055E+01 (-0.1357640E+00) number of electron 674.0000014 magnetization 21.5095952 augmentation part 199.6906274 magnetization 13.9826496 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -1.073662 electrons x Angstroem Tr[quadrupol] -14412.111816 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.033724 eV added-field ion interaction -80.299962 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12645E+01 rms(broyden)= 0.12645E+01 rms(prec ) = 0.13136E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7814 3.7545 3.3146 3.3146 2.0920 2.0920 1.8116 0.9997 0.9997 1.1580 1.0803 1.0803 0.5614 0.5614 0.1860 0.7522 0.5899 0.5899 0.6621 0.0256 0.3708 0.3708 0.5600 0.0677 0.3634 0.3634 0.3869 0.3869 0.3868 0.3391 0.1741 0.1824 0.1863 0.1928 0.2101 0.2233 0.3015 0.2934 0.2861 0.2612 0.2480 0.2553 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1273.31849581 Ewald energy TEWEN = 348825.32964502 -Hartree energ DENC = -399174.77654162 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.05949698 PAW double counting = 61407.30669481 -59786.11232686 entropy T*S EENTRO = -0.02777637 eigenvalues EBANDS = -2017.78200112 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.73368004 eV energy without entropy = -409.70590367 energy(sigma->0) = -409.72442125 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17661 total energy-change (2. order) :-0.1131119E+01 (-0.4774058E-01) number of electron 674.0000014 magnetization 22.4738639 augmentation part 199.7437813 magnetization 16.1855168 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -1.178618 electrons x Angstroem Tr[quadrupol] -14412.601001 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.040640 eV added-field ion interaction -105.732545 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14077E+01 rms(broyden)= 0.14077E+01 rms(prec ) = 0.14529E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7742 3.7552 3.2469 3.2469 2.2093 2.2093 1.8121 0.4443 1.1595 1.0796 1.0796 0.9425 0.9425 0.5253 0.5253 0.7929 0.6108 0.6108 0.6612 0.6180 0.0342 0.3756 0.3756 0.0664 0.4128 0.3738 0.3738 0.3522 0.3175 0.3175 0.3246 0.2336 0.2336 0.1689 0.1746 0.1878 0.1851 0.2255 0.2346 0.2869 0.2728 0.2551 0.2635 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1247.87899773 Ewald energy TEWEN = 348825.32964502 -Hartree energ DENC = -399188.04871732 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.06944034 PAW double counting = 61394.99145793 -59773.85436495 entropy T*S EENTRO = -0.03160732 eigenvalues EBANDS = -1979.15028422 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.86479949 eV energy without entropy = -410.83319217 energy(sigma->0) = -410.85426372 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14131 total energy-change (2. order) :-0.2645536E+00 (-0.7509117E-02) number of electron 674.0000014 magnetization 24.5206684 augmentation part 199.7512056 magnetization 17.6265034 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 -1.165309 electrons x Angstroem Tr[quadrupol] -14411.917112 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.039727 eV added-field ion interaction -111.492394 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13494E+01 rms(broyden)= 0.13494E+01 rms(prec ) = 0.13962E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7848 3.8101 2.7822 2.7822 2.8507 2.8507 1.7795 0.5514 1.0882 1.0882 1.0571 1.0571 0.7432 0.7432 0.7913 0.7913 0.7984 0.3927 0.3927 0.0335 0.6227 0.5631 0.5631 0.0664 0.3766 0.3766 0.4337 0.3955 0.2837 0.2837 0.3343 0.3004 0.3004 0.1632 0.1758 0.1843 0.1862 0.1901 0.2252 0.2884 0.2507 0.2554 0.2739 0.2677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1242.12006080 Ewald energy TEWEN = 348825.32964502 -Hartree energ DENC = -399185.09405951 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.99528444 PAW double counting = 61403.55614287 -59782.42937099 entropy T*S EENTRO = -0.03017917 eigenvalues EBANDS = -1976.52750984 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.12935307 eV energy without entropy = -411.09917390 energy(sigma->0) = -411.11929335 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16035 total energy-change (2. order) :-0.4228527E+00 (-0.1943399E-01) number of electron 674.0000014 magnetization 26.7638564 augmentation part 199.7726509 magnetization 18.6458958 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 -1.131589 electrons x Angstroem Tr[quadrupol] -14411.106835 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.037462 eV added-field ion interaction -111.642422 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12698E+01 rms(broyden)= 0.12698E+01 rms(prec ) = 0.13180E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7872 3.8197 2.9549 2.9549 2.7630 2.7630 1.7900 0.4568 0.7867 0.7867 1.0586 1.0586 1.0757 1.0632 0.7920 0.7920 0.8247 0.4111 0.4111 0.6816 0.6816 0.0312 0.5651 0.3308 0.3308 0.0574 0.4645 0.3643 0.3643 0.4056 0.3738 0.3449 0.1763 0.1789 0.1978 0.1846 0.1873 0.3190 0.2229 0.2886 0.2843 0.2708 0.2505 0.2625 0.2553 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1241.97229912 Ewald energy TEWEN = 348825.32964502 -Hartree energ DENC = -399171.81764280 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.87138515 PAW double counting = 61447.09072455 -59825.96453965 entropy T*S EENTRO = -0.02086153 eigenvalues EBANDS = -1989.96384897 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.55220580 eV energy without entropy = -411.53134427 energy(sigma->0) = -411.54525196 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16883 total energy-change (2. order) :-0.4391677E+00 (-0.2771933E-01) number of electron 674.0000014 magnetization 29.4806070 augmentation part 199.8016389 magnetization 20.2040345 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 -1.040353 electrons x Angstroem Tr[quadrupol] -14409.771011 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.031664 eV added-field ion interaction -105.745065 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11822E+01 rms(broyden)= 0.11822E+01 rms(prec ) = 0.12315E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7348 3.7033 3.7033 1.7681 1.7681 1.3403 1.3403 1.3577 0.6257 0.9848 0.9848 0.9004 0.9004 0.7128 0.7128 0.4652 0.4652 0.5333 0.5333 0.6852 0.0323 0.0750 0.4912 0.4912 0.4111 0.4111 0.4029 0.3474 0.1820 0.1853 0.1904 0.2136 0.3209 0.2988 0.2988 0.2495 0.2495 0.2744 0.2744 0.2467 0.2614 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1247.87545279 Ewald energy TEWEN = 348825.32964502 -Hartree energ DENC = -399140.58609471 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.63384968 PAW double counting = 61495.11554379 -59873.96951928 entropy T*S EENTRO = -0.00886045 eigenvalues EBANDS = -2027.33202367 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.99137352 eV energy without entropy = -411.98251308 energy(sigma->0) = -411.98842004 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17517 total energy-change (2. order) : 0.1115884E+01 (-0.4114386E-01) number of electron 674.0000014 magnetization 32.8295033 augmentation part 199.8005937 magnetization 22.6702970 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 -0.729806 electrons x Angstroem Tr[quadrupol] -14407.299105 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015582 eV added-field ion interaction -74.179994 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10298E+01 rms(broyden)= 0.10298E+01 rms(prec ) = 0.10771E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7299 3.7275 3.7275 1.7099 1.7099 0.6416 1.4009 1.3180 1.3180 0.7998 0.7998 1.0109 1.0109 0.8812 0.8812 0.4455 0.4455 0.0322 0.6837 0.5237 0.5237 0.0787 0.5099 0.4844 0.4458 0.4458 0.3492 0.3492 0.1833 0.1860 0.1885 0.3104 0.3104 0.3284 0.2999 0.2999 0.2884 0.2884 0.2307 0.2625 0.2448 0.2513 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1279.45660642 Ewald energy TEWEN = 348825.32964502 -Hartree energ DENC = -399069.53195467 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.11929252 PAW double counting = 61524.00440851 -59902.69538384 entropy T*S EENTRO = -0.00562941 eigenvalues EBANDS = -2129.50310770 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.87548986 eV energy without entropy = -410.86986044 energy(sigma->0) = -410.87361338 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17376 total energy-change (2. order) : 0.2527377E+00 (-0.2858601E-01) number of electron 674.0000014 magnetization 33.3206402 augmentation part 199.8091565 magnetization 22.2558568 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 -0.640061 electrons x Angstroem Tr[quadrupol] -14406.031691 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011985 eV added-field ion interaction -65.058006 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10134E+01 rms(broyden)= 0.10134E+01 rms(prec ) = 0.10587E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7067 2.6755 2.6755 1.9089 1.9089 1.3718 1.3718 1.6561 1.3089 1.3089 1.0687 0.9674 0.8456 0.8456 0.4575 0.4575 0.6363 0.6363 0.6687 0.0289 0.5789 0.4586 0.4586 0.0479 0.4651 0.4141 0.4141 0.1443 0.1737 0.1737 0.1848 0.1877 0.3338 0.3338 0.3317 0.2998 0.2998 0.2449 0.2449 0.2830 0.2830 0.2715 0.2570 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1288.58219066 Ewald energy TEWEN = 348825.32964502 -Hartree energ DENC = -399039.48751045 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.64382562 PAW double counting = 61559.67902843 -59938.41007790 entropy T*S EENTRO = -0.00567231 eigenvalues EBANDS = -2168.90481454 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.62275217 eV energy without entropy = -410.61707985 energy(sigma->0) = -410.62086140 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 73) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12365 total energy-change (2. order) :-0.2071535E-01 (-0.9280018E-03) number of electron 674.0000014 magnetization 32.5279127 augmentation part 199.8111872 magnetization 21.3651042 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 -0.623234 electrons x Angstroem Tr[quadrupol] -14405.876059 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011363 eV added-field ion interaction -63.347664 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10234E+01 rms(broyden)= 0.10234E+01 rms(prec ) = 0.10678E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7071 2.5611 2.5611 1.9127 1.9127 1.4087 1.4087 1.6560 1.2377 1.2377 1.0906 1.0084 0.9279 0.9279 0.7203 0.7203 0.4118 0.4118 0.7003 0.5127 0.5127 0.0285 0.5555 0.4828 0.4828 0.0785 0.4773 0.1231 0.3856 0.3856 0.1886 0.1837 0.1844 0.2069 0.3202 0.3041 0.3041 0.2832 0.2832 0.2789 0.2758 0.2446 0.2531 0.2531 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1290.29315530 Ewald energy TEWEN = 348825.32964502 -Hartree energ DENC = -399034.82341047 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.58698944 PAW double counting = 61566.77627833 -59945.50660458 entropy T*S EENTRO = -0.00441313 eigenvalues EBANDS = -2175.24574074 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.64346752 eV energy without entropy = -410.63905439 energy(sigma->0) = -410.64199648 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 74) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13863 total energy-change (2. order) :-0.2317753E+00 (-0.2930726E-02) number of electron 674.0000014 magnetization 30.4174552 augmentation part 199.8184349 magnetization 19.4245217 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 -0.576843 electrons x Angstroem Tr[quadrupol] -14405.457979 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009735 eV added-field ion interaction -58.632344 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98235E+00 rms(broyden)= 0.98235E+00 rms(prec ) = 0.10263E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7185 2.5434 2.5434 1.9325 1.9325 1.4280 1.4280 1.6889 1.3018 1.3018 0.9903 0.9903 1.0982 1.0305 0.5108 0.5108 0.7290 0.7290 0.5619 0.5619 0.6846 0.0245 0.5217 0.5217 0.5464 0.0837 0.4736 0.4168 0.4011 0.4011 0.1859 0.1859 0.1862 0.1825 0.3203 0.2984 0.2984 0.2530 0.2530 0.2932 0.2346 0.2686 0.2686 0.2443 0.2543 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1295.01010351 Ewald energy TEWEN = 348825.32964502 -Hartree energ DENC = -399020.55837914 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.23071512 PAW double counting = 61564.78063554 -59943.49180845 entropy T*S EENTRO = -0.00668385 eigenvalues EBANDS = -2194.12010391 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.87524285 eV energy without entropy = -410.86855900 energy(sigma->0) = -410.87301490 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 75) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17312 total energy-change (2. order) :-0.3611759E+00 (-0.1274321E-01) number of electron 674.0000014 magnetization 35.2139078 augmentation part 199.8455171 magnetization 24.7566512 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 -0.365802 electrons x Angstroem Tr[quadrupol] -14403.714894 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003915 eV added-field ion interaction -37.181358 eV (added to PSCEN) Broyden mixing: rms(total) = 0.88751E+00 rms(broyden)= 0.88750E+00 rms(prec ) = 0.92815E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7149 2.2819 2.2819 1.8371 1.8371 1.4696 1.4696 1.5156 1.0479 1.0479 1.0611 1.0611 1.0863 1.0133 0.5266 0.5266 0.7352 0.7352 0.5759 0.5759 0.6013 0.0193 0.4486 0.4486 0.0739 0.4378 0.3288 0.3288 0.3265 0.3016 0.3016 0.1853 0.1853 0.1925 0.2194 0.2194 0.2934 0.2393 0.2393 0.2636 0.2561 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1316.46690953 Ewald energy TEWEN = 348825.32964502 -Hartree energ DENC = -398959.40164198 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.32404139 PAW double counting = 61564.97586978 -59943.64210473 entropy T*S EENTRO = -0.00713488 eigenvalues EBANDS = -2276.23263624 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.23641879 eV energy without entropy = -411.22928391 energy(sigma->0) = -411.23404050 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 76) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17920 total energy-change (2. order) :-0.5408034E+01 (-0.6932169E+00) number of electron 674.0000014 magnetization 34.8783447 augmentation part 201.9552756 magnetization 25.9700780 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 1.234279 electrons x Angstroem Tr[quadrupol] -14388.952480 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.044569 eV added-field ion interaction 121.773809 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26155E+01 rms(broyden)= 0.26136E+01 rms(prec ) = 0.29770E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7020 2.2685 2.2685 1.8523 1.8523 1.4812 1.4812 1.5318 1.0956 1.0956 1.0934 1.0934 1.0416 1.0416 0.7543 0.7543 0.5252 0.5252 0.6027 0.5622 0.5622 0.0210 0.0134 0.4508 0.4508 0.0717 0.4211 0.3297 0.3297 0.3262 0.2978 0.2978 0.2182 0.2182 0.1841 0.1841 0.1936 0.2931 0.2393 0.2393 0.2647 0.2560 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1475.38142240 Ewald energy TEWEN = 348825.32964502 -Hartree energ DENC = -398521.26332123 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.79580019 PAW double counting = 61793.70677612 -60172.17160514 entropy T*S EENTRO = -0.01727798 eigenvalues EBANDS = -2880.35652582 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.64445313 eV energy without entropy = -416.62717515 energy(sigma->0) = -416.63869380 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 77) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16413 total energy-change (2. order) : 0.2914659E+01 (-0.8945426E-02) number of electron 674.0000014 magnetization 34.5978983 augmentation part 201.5846943 magnetization 24.7349940 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 1.018812 electrons x Angstroem Tr[quadrupol] -14390.406603 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.030367 eV added-field ion interaction 97.476077 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22780E+01 rms(broyden)= 0.22773E+01 rms(prec ) = 0.25473E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6867 2.2555 2.2555 1.8619 1.8619 1.4986 1.4986 1.5556 1.0943 1.0943 1.0938 1.0938 1.0413 1.0413 0.7535 0.7535 0.5247 0.5247 0.6054 0.5554 0.5554 0.0222 0.0205 0.0205 0.4511 0.4511 0.0710 0.4174 0.3309 0.3309 0.3234 0.2974 0.2974 0.2190 0.2190 0.1931 0.1841 0.1841 0.2926 0.2390 0.2390 0.2648 0.2560 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1451.09789319 Ewald energy TEWEN = 348825.32964502 -Hartree energ DENC = -398572.81364375 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.67213835 PAW double counting = 61774.04682190 -60152.50672470 entropy T*S EENTRO = -0.00389701 eigenvalues EBANDS = -2801.50266050 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.72979419 eV energy without entropy = -413.72589718 energy(sigma->0) = -413.72849519 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 78) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12559 total energy-change (2. order) : 0.2705136E+00 (-0.7033619E-03) number of electron 674.0000014 magnetization 34.3689882 augmentation part 201.2075522 magnetization 23.5715592 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 0.980592 electrons x Angstroem Tr[quadrupol] -14390.634377 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.028131 eV added-field ion interaction 90.893616 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18800E+01 rms(broyden)= 0.18789E+01 rms(prec ) = 0.20299E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6707 2.2331 2.2331 1.8569 1.8569 1.5135 1.5135 1.5438 1.0867 1.0867 1.1012 1.1012 1.0281 1.0281 0.7776 0.7776 0.5235 0.5235 0.6039 0.5503 0.5503 0.4518 0.4518 0.0232 0.0231 0.0231 0.0244 0.0719 0.4068 0.3359 0.3359 0.3188 0.2961 0.2961 0.2201 0.2201 0.1841 0.1841 0.1922 0.2913 0.2389 0.2389 0.2652 0.2560 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1444.51766695 Ewald energy TEWEN = 348825.32964502 -Hartree energ DENC = -398582.20182159 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.57279737 PAW double counting = 61766.22666124 -60144.69975987 entropy T*S EENTRO = -0.00294760 eigenvalues EBANDS = -2785.15215539 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.45928056 eV energy without entropy = -413.45633296 energy(sigma->0) = -413.45829803 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 79) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13311 total energy-change (2. order) : 0.7994988E-01 (-0.1055616E-02) number of electron 674.0000014 magnetization 32.5753719 augmentation part 201.0514865 magnetization 21.8714379 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 0.940744 electrons x Angstroem Tr[quadrupol] -14391.014609 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.025891 eV added-field ion interaction 87.200009 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17419E+01 rms(broyden)= 0.17414E+01 rms(prec ) = 0.18524E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6567 2.1845 2.1845 1.8360 1.8360 1.5699 1.5699 1.4975 1.2244 1.2244 1.0021 1.0021 1.0152 1.0152 0.7497 0.7497 0.5231 0.5231 0.6037 0.5454 0.5454 0.0705 0.4501 0.4501 0.0202 0.0475 0.0475 0.0604 0.0747 0.4072 0.3359 0.3359 0.3176 0.2945 0.2945 0.2188 0.2188 0.1920 0.1841 0.1841 0.2913 0.2387 0.2387 0.2652 0.2560 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1440.82630064 Ewald energy TEWEN = 348825.32964502 -Hartree energ DENC = -398593.20031094 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.37705571 PAW double counting = 61758.23562093 -60136.71559607 entropy T*S EENTRO = 0.00416369 eigenvalues EBANDS = -2770.18684297 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.37933068 eV energy without entropy = -413.38349437 energy(sigma->0) = -413.38071858 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 80) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16678 total energy-change (2. order) : 0.6622167E+00 (-0.9712363E-02) number of electron 674.0000014 magnetization 33.8299872 augmentation part 200.4193012 magnetization 23.9957880 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 0.739830 electrons x Angstroem Tr[quadrupol] -14393.000535 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016013 eV added-field ion interaction 68.576767 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11015E+01 rms(broyden)= 0.10990E+01 rms(prec ) = 0.11185E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6331 2.3818 2.3818 1.7378 1.3561 1.3561 1.4385 1.4385 1.2694 0.8602 0.8602 1.0138 0.9409 0.8450 0.5147 0.5147 0.0841 0.0205 0.0490 0.0490 0.4108 0.4108 0.5437 0.4656 0.4656 0.0617 0.4537 0.1062 0.1818 0.1818 0.1887 0.1887 0.3391 0.3129 0.3129 0.2196 0.2620 0.2620 0.2595 0.2908 0.2953 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1422.21293645 Ewald energy TEWEN = 348825.32964502 -Hartree energ DENC = -398648.29411501 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.90793440 PAW double counting = 61717.21512145 -60095.69593533 entropy T*S EENTRO = -0.00338864 eigenvalues EBANDS = -2695.33994564 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.71711399 eV energy without entropy = -412.71372535 energy(sigma->0) = -412.71598444 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 81) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17918 total energy-change (2. order) : 0.2310171E+01 (-0.6263897E+00) number of electron 674.0000014 magnetization 28.2721422 augmentation part 201.3038323 magnetization 18.6806285 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 0.842513 electrons x Angstroem Tr[quadrupol] -14391.227577 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.020766 eV added-field ion interaction 78.094681 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20817E+01 rms(broyden)= 0.20802E+01 rms(prec ) = 0.22555E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6182 2.2715 2.2715 1.7583 1.4094 1.4094 1.4058 1.4058 1.2781 1.0212 0.8271 0.8271 0.9107 0.8852 0.4878 0.4878 0.0977 0.4645 0.4645 0.5348 0.0184 0.0483 0.0483 0.4588 0.4588 0.4572 0.0610 0.0987 0.1898 0.1898 0.3392 0.3145 0.3145 0.1742 0.1887 0.1911 0.2111 0.2605 0.2605 0.2918 0.2943 0.2572 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1431.72609653 Ewald energy TEWEN = 348825.32964502 -Hartree energ DENC = -398603.56975390 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.21060364 PAW double counting = 61606.46848885 -59984.81037019 entropy T*S EENTRO = 0.00160289 eigenvalues EBANDS = -2748.71388947 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.40694333 eV energy without entropy = -410.40854622 energy(sigma->0) = -410.40747763 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 82) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17912 total energy-change (2. order) : 0.3501108E+01 (-0.9283914E-01) number of electron 674.0000014 magnetization 27.6110782 augmentation part 200.2984104 magnetization 18.7268992 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 0.355378 electrons x Angstroem Tr[quadrupol] -14396.104966 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003695 eV added-field ion interaction 32.940906 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73729E+00 rms(broyden)= 0.73390E+00 rms(prec ) = 0.74616E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6047 2.1365 2.1365 1.7256 1.3946 1.3946 1.3724 1.3724 1.2392 1.0182 0.8980 0.8980 0.7717 0.7717 0.4981 0.4981 0.1084 0.5042 0.5042 0.0172 0.0482 0.0482 0.5030 0.5030 0.4371 0.4371 0.4475 0.0605 0.0990 0.3355 0.3355 0.1728 0.1919 0.1919 0.1868 0.2011 0.2927 0.2927 0.2931 0.2931 0.2570 0.2570 0.2538 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1386.58939319 Ewald energy TEWEN = 348825.32964502 -Hartree energ DENC = -398744.07799368 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.53617045 PAW double counting = 61421.39928404 -59799.67167320 entropy T*S EENTRO = -0.00941299 eigenvalues EBANDS = -2560.95188174 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.90583559 eV energy without entropy = -406.89642261 energy(sigma->0) = -406.90269793 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 83) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17103 total energy-change (2. order) :-0.5997644E+00 (-0.1991280E-01) number of electron 674.0000014 magnetization 22.7107564 augmentation part 200.2743684 magnetization 14.0012335 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 0.150923 electrons x Angstroem Tr[quadrupol] -14398.056995 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000666 eV added-field ion interaction 14.439749 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63716E+00 rms(broyden)= 0.63701E+00 rms(prec ) = 0.64875E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6316 2.1049 2.1049 1.7448 1.7448 1.7778 1.3710 1.3710 1.2933 1.0192 0.9809 0.9809 0.5774 0.5774 0.7034 0.7034 0.7128 0.6749 0.1031 0.4955 0.4955 0.0174 0.0471 0.0471 0.4901 0.4901 0.0594 0.0976 0.4308 0.4168 0.1993 0.1993 0.1741 0.1879 0.1998 0.2203 0.3352 0.3171 0.3171 0.2936 0.2936 0.2580 0.2580 0.2726 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.09126498 Ewald energy TEWEN = 348825.32964502 -Hartree energ DENC = -398804.17020407 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.66604719 PAW double counting = 61364.65456199 -59742.95423757 entropy T*S EENTRO = -0.00913483 eigenvalues EBANDS = -2482.06417597 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.50559996 eV energy without entropy = -407.49646513 energy(sigma->0) = -407.50255501 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 84) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17757 total energy-change (2. order) :-0.1022431E+01 (-0.2453071E-01) number of electron 674.0000014 magnetization 18.6106453 augmentation part 200.2133683 magnetization 12.0740117 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 -0.036071 electrons x Angstroem Tr[quadrupol] -14399.817926 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000038 eV added-field ion interaction -3.451153 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55671E+00 rms(broyden)= 0.55668E+00 rms(prec ) = 0.56652E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6528 2.7131 2.7131 1.7256 1.7256 1.9598 1.3828 1.3828 1.1196 1.1196 0.9906 0.9906 0.5574 0.5574 0.6871 0.6871 0.6908 0.6908 0.1075 0.5003 0.5003 0.5599 0.0154 0.0474 0.0474 0.0588 0.4400 0.4400 0.4172 0.0983 0.3708 0.1823 0.1823 0.3212 0.3109 0.3109 0.1802 0.1859 0.1991 0.2986 0.2316 0.2316 0.2753 0.2580 0.2580 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.20099110 Ewald energy TEWEN = 348825.32964502 -Hartree energ DENC = -398849.99067758 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.29267984 PAW double counting = 61257.00768714 -59635.30633641 entropy T*S EENTRO = -0.02782055 eigenvalues EBANDS = -2417.98483276 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.52803089 eV energy without entropy = -408.50021034 energy(sigma->0) = -408.51875737 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 85) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17575 total energy-change (2. order) :-0.3380150E+01 (-0.2565439E+00) number of electron 674.0000014 magnetization 17.7981689 augmentation part 199.7694925 magnetization 12.6189751 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.269841 electrons x Angstroem Tr[quadrupol] -14402.171156 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002130 eV added-field ion interaction -16.156066 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71029E+00 rms(broyden)= 0.70860E+00 rms(prec ) = 0.76418E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6223 2.9655 2.9655 2.1077 1.5598 1.0366 1.0366 1.0620 1.0234 1.0234 0.6574 0.6574 0.5599 0.5599 0.1033 0.5797 0.5797 0.5964 0.5964 0.4955 0.4955 0.0201 0.0463 0.0463 0.0650 0.0943 0.1487 0.2614 0.2614 0.1826 0.1826 0.3566 0.3150 0.3150 0.2164 0.3289 0.3289 0.2564 0.2564 0.2740 0.2740 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.49398601 Ewald energy TEWEN = 348825.32964502 -Hartree energ DENC = -398898.88142869 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.68193621 PAW double counting = 61196.81479700 -59575.16674561 entropy T*S EENTRO = -0.02348417 eigenvalues EBANDS = -2357.10752038 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.90818128 eV energy without entropy = -411.88469712 energy(sigma->0) = -411.90035323 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 86) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17606 total energy-change (2. order) :-0.9328394E+00 (-0.2249656E+00) number of electron 674.0000014 magnetization 13.5522990 augmentation part 200.1802184 magnetization 9.6402666 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.032884 electrons x Angstroem Tr[quadrupol] -14399.291513 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000032 eV added-field ion interaction 2.459407 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65497E+00 rms(broyden)= 0.65377E+00 rms(prec ) = 0.65913E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6192 2.9188 2.9188 1.7947 1.7947 1.3195 1.3195 1.0806 0.9466 0.9466 0.6533 0.6533 0.1077 0.5327 0.5327 0.5703 0.5703 0.5491 0.5491 0.5606 0.5606 0.0203 0.0470 0.0470 0.0650 0.1008 0.3140 0.3140 0.1943 0.1943 0.3670 0.1751 0.3271 0.3085 0.3085 0.2974 0.1942 0.2236 0.2705 0.2402 0.2450 0.2546 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.11155762 Ewald energy TEWEN = 348825.32964502 -Hartree energ DENC = -398818.72748630 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.50717108 PAW double counting = 61241.66886131 -59620.02857561 entropy T*S EENTRO = -0.02093350 eigenvalues EBANDS = -2456.63189357 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.84102064 eV energy without entropy = -412.82008715 energy(sigma->0) = -412.83404281 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 87) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17628 total energy-change (2. order) :-0.1211709E+01 (-0.1191364E+00) number of electron 674.0000014 magnetization 11.2258585 augmentation part 200.1491591 magnetization 8.9307418 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.203485 electrons x Angstroem Tr[quadrupol] -14401.528102 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001211 eV added-field ion interaction -16.433014 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55633E+00 rms(broyden)= 0.55626E+00 rms(prec ) = 0.56272E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6172 2.9386 2.9386 1.8193 1.8193 1.3902 1.3902 1.1263 0.9591 0.9591 0.6798 0.6798 0.5141 0.5141 0.1062 0.5859 0.5859 0.5483 0.5483 0.5584 0.5584 0.0211 0.0464 0.0464 0.3279 0.3279 0.0660 0.1050 0.3670 0.1496 0.1496 0.3265 0.3095 0.3095 0.2993 0.1930 0.2062 0.2062 0.2342 0.2342 0.2704 0.2536 0.2536 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.21795700 Ewald energy TEWEN = 348825.32964502 -Hartree energ DENC = -398869.20425278 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.43911429 PAW double counting = 61198.21336328 -59576.61306612 entropy T*S EENTRO = 0.00740688 eigenvalues EBANDS = -2387.39353018 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.05272930 eV energy without entropy = -414.06013618 energy(sigma->0) = -414.05519826 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 88) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16902 total energy-change (2. order) :-0.4958039E+00 (-0.1768800E-01) number of electron 674.0000014 magnetization 9.7611128 augmentation part 199.7543466 magnetization 7.2787581 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.416005 electrons x Angstroem Tr[quadrupol] -14403.761819 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005063 eV added-field ion interaction -22.424905 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64030E+00 rms(broyden)= 0.63866E+00 rms(prec ) = 0.70607E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6202 3.2834 3.2834 1.5691 1.5691 1.4310 1.4310 1.1005 1.1005 0.6079 0.6079 0.7720 0.7720 0.5552 0.5552 0.6683 0.0995 0.5655 0.5655 0.5659 0.5659 0.0208 0.0434 0.0434 0.3752 0.3752 0.0644 0.0644 0.1038 0.3312 0.3312 0.3352 0.3352 0.2864 0.2864 0.2885 0.2691 0.2478 0.2478 0.1998 0.1998 0.1823 0.1823 0.1862 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.22221460 Ewald energy TEWEN = 348825.32964502 -Hartree energ DENC = -398912.90170886 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.21721208 PAW double counting = 61176.11126385 -59554.54627179 entropy T*S EENTRO = 0.01443145 eigenvalues EBANDS = -2337.94595282 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.54853317 eV energy without entropy = -414.56296462 energy(sigma->0) = -414.55334365 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 89) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15518 total energy-change (2. order) : 0.4282970E+00 (-0.2391111E-02) number of electron 674.0000014 magnetization 8.8291394 augmentation part 199.7748833 magnetization 6.6194469 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.333324 electrons x Angstroem Tr[quadrupol] -14402.803278 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003250 eV added-field ion interaction -22.940495 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57572E+00 rms(broyden)= 0.57565E+00 rms(prec ) = 0.64066E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6316 3.4451 3.4451 1.4839 1.4839 1.3111 1.3111 1.0944 1.0944 0.7544 0.7544 1.0600 1.0600 0.5473 0.5473 0.6676 0.1025 0.5709 0.5709 0.5365 0.5365 0.4658 0.4658 0.0207 0.0447 0.0447 0.0574 0.0574 0.3421 0.3421 0.0899 0.3550 0.3193 0.3037 0.3037 0.1805 0.1805 0.2913 0.2687 0.2529 0.2529 0.2187 0.1815 0.1815 0.1930 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.70843654 Ewald energy TEWEN = 348825.32964502 -Hartree energ DENC = -398891.51597002 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.44983119 PAW double counting = 61176.55109109 -59554.98486573 entropy T*S EENTRO = 0.01915040 eigenvalues EBANDS = -2358.62818793 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.12023614 eV energy without entropy = -414.13938654 energy(sigma->0) = -414.12661961 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 90) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15045 total energy-change (2. order) : 0.4431411E-01 (-0.1981785E-02) number of electron 674.0000014 magnetization 9.9807865 augmentation part 200.1760803 magnetization 8.5300719 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.211457 electrons x Angstroem Tr[quadrupol] -14401.635505 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001308 eV added-field ion interaction -16.445969 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36614E+00 rms(broyden)= 0.36362E+00 rms(prec ) = 0.36946E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5911 4.1620 1.7651 1.1675 1.1675 1.2605 0.8372 0.8372 1.0592 1.0592 0.9978 0.9978 0.8029 0.8029 0.0999 0.5086 0.5086 0.0237 0.0449 0.0449 0.4983 0.2351 0.2351 0.4149 0.4149 0.3647 0.3647 0.0586 0.0770 0.3660 0.1187 0.3249 0.2974 0.2974 0.2637 0.2495 0.1801 0.1801 0.1749 0.1928 0.1875 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.20490502 Ewald energy TEWEN = 348825.32964502 -Hartree energ DENC = -398861.57467607 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.40531350 PAW double counting = 61179.96044718 -59558.39596815 entropy T*S EENTRO = 0.01635544 eigenvalues EBANDS = -2394.97257728 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.07592203 eV energy without entropy = -414.09227747 energy(sigma->0) = -414.08137384 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 91) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16170 total energy-change (2. order) :-0.4334503E+00 (-0.3538963E-02) number of electron 674.0000014 magnetization 7.0725895 augmentation part 199.9531856 magnetization 5.1751504 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.276045 electrons x Angstroem Tr[quadrupol] -14402.402877 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002229 eV added-field ion interaction -14.880303 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42282E+00 rms(broyden)= 0.42251E+00 rms(prec ) = 0.44525E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6527 6.3144 1.4480 1.4480 1.4242 1.4242 1.2341 1.0787 1.0787 0.8670 0.8670 0.7515 0.7515 0.6267 0.1008 0.5359 0.5359 0.5292 0.5292 0.4875 0.3718 0.3718 0.0243 0.0445 0.0445 0.0792 0.0792 0.0747 0.3502 0.3502 0.3477 0.3281 0.3105 0.2972 0.2592 0.2376 0.2376 0.1861 0.1861 0.1851 0.1820 0.1820 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.76965029 Ewald energy TEWEN = 348825.32964502 -Hartree energ DENC = -398876.07314824 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.98397352 PAW double counting = 61194.58674883 -59573.02222742 entropy T*S EENTRO = 0.01205266 eigenvalues EBANDS = -2382.04670031 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.50937233 eV energy without entropy = -414.52142499 energy(sigma->0) = -414.51338989 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 92) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17455 total energy-change (2. order) :-0.5607337E+00 (-0.1460773E-01) number of electron 674.0000014 magnetization 1.3380279 augmentation part 200.1403776 magnetization 0.1245294 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.286330 electrons x Angstroem Tr[quadrupol] -14402.103287 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002399 eV added-field ion interaction -19.706219 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25863E+00 rms(broyden)= 0.25824E+00 rms(prec ) = 0.26352E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7343 9.8282 1.4534 1.4534 1.4076 1.4076 1.2279 1.0812 1.0812 0.9188 0.9188 0.7022 0.7022 0.7060 0.6217 0.6217 0.1016 0.5105 0.5105 0.3848 0.3848 0.4852 0.0243 0.0446 0.0446 0.0793 0.0793 0.0741 0.3749 0.3749 0.3381 0.3381 0.3106 0.2921 0.2921 0.2596 0.2412 0.2412 0.1868 0.1868 0.1754 0.1893 0.1828 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.94356532 Ewald energy TEWEN = 348825.32964502 -Hartree energ DENC = -398864.53535242 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.37419240 PAW double counting = 61212.28434790 -59590.75134192 entropy T*S EENTRO = 0.01196140 eigenvalues EBANDS = -2388.67775705 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.07010604 eV energy without entropy = -415.08206744 energy(sigma->0) = -415.07409317 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 93) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17806 total energy-change (2. order) :-0.5017905E+00 (-0.2318112E-01) number of electron 674.0000014 magnetization 1.1802056 augmentation part 200.1477546 magnetization 1.0722793 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.326554 electrons x Angstroem Tr[quadrupol] -14402.198170 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003120 eV added-field ion interaction -23.448907 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20683E+00 rms(broyden)= 0.20678E+00 rms(prec ) = 0.21310E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7321 9.8350 1.2049 1.2049 1.5843 1.2612 1.2612 1.2000 1.2000 1.1916 0.9662 0.9662 0.7096 0.7096 0.5575 0.5575 0.1010 0.5004 0.5004 0.5017 0.3658 0.3658 0.4541 0.0248 0.0446 0.0446 0.0704 0.0828 0.0828 0.3619 0.3619 0.3402 0.3402 0.3091 0.2931 0.2616 0.2616 0.2378 0.2378 0.1887 0.1887 0.1758 0.1887 0.1848 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.20015518 Ewald energy TEWEN = 348825.32964502 -Hartree energ DENC = -398857.70199998 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.79402792 PAW double counting = 61209.05151816 -59587.57988687 entropy T*S EENTRO = 0.00066927 eigenvalues EBANDS = -2391.61665855 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.57189655 eV energy without entropy = -415.57256582 energy(sigma->0) = -415.57211964 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 94) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15321 total energy-change (2. order) :-0.2427464E+00 (-0.5103789E-02) number of electron 674.0000014 magnetization -0.2528308 augmentation part 200.1893054 magnetization -0.1963290 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.247874 electrons x Angstroem Tr[quadrupol] -14401.213478 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001798 eV added-field ion interaction -17.799152 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22004E+00 rms(broyden)= 0.21996E+00 rms(prec ) = 0.22352E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7564 10.9463 1.2274 1.2274 1.4383 1.4383 1.2780 1.1932 1.1932 0.7345 0.7345 0.9545 0.9545 0.8470 0.8470 0.5674 0.5674 0.1047 0.5140 0.5140 0.5335 0.3792 0.3792 0.4667 0.0247 0.0445 0.0445 0.0751 0.0751 0.0765 0.3513 0.3513 0.3341 0.3341 0.3117 0.1919 0.1919 0.1790 0.1790 0.1897 0.2945 0.2380 0.2380 0.2581 0.2581 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.85123301 Ewald energy TEWEN = 348825.32964502 -Hartree energ DENC = -398834.73294690 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.58370290 PAW double counting = 61219.11591920 -59597.63378605 entropy T*S EENTRO = 0.00108113 eigenvalues EBANDS = -2420.28012457 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.81464295 eV energy without entropy = -415.81572408 energy(sigma->0) = -415.81500333 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 95) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15854 total energy-change (2. order) :-0.1769736E+00 (-0.2519412E-02) number of electron 674.0000014 magnetization -0.7942049 augmentation part 199.7885521 magnetization -1.4363721 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.360268 electrons x Angstroem Tr[quadrupol] -14402.162887 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003797 eV added-field ion interaction -25.869823 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48346E+00 rms(broyden)= 0.48184E+00 rms(prec ) = 0.54402E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7483 9.9735 1.9835 1.6612 1.6612 1.2571 1.2335 1.2335 0.8430 0.8430 0.6602 0.6602 0.6354 0.6354 0.6190 0.4213 0.4213 0.0863 0.4616 0.4616 0.0232 0.0435 0.0435 0.0784 0.0784 0.0752 0.3946 0.3769 0.3062 0.3062 0.1586 0.1624 0.1761 0.2771 0.2771 0.2378 0.2378 0.2675 0.2490 0.2021 0.2074 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.77856270 Ewald energy TEWEN = 348825.32964502 -Hartree energ DENC = -398859.42318787 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.47208555 PAW double counting = 61198.71831108 -59577.26097268 entropy T*S EENTRO = 0.01153772 eigenvalues EBANDS = -2387.56823141 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.99161658 eV energy without entropy = -416.00315430 energy(sigma->0) = -415.99546249 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 96) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14308 total energy-change (2. order) : 0.2732733E+00 (-0.2108410E-02) number of electron 674.0000014 magnetization -0.8063342 augmentation part 199.7994326 magnetization -1.3436603 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.336515 electrons x Angstroem Tr[quadrupol] -14401.916261 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003313 eV added-field ion interaction -24.164190 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48078E+00 rms(broyden)= 0.48072E+00 rms(prec ) = 0.53928E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7455 10.0864 1.6376 1.6376 1.5814 1.5814 1.2488 1.2488 0.8146 0.8146 0.7092 0.7092 0.6899 0.6899 0.6452 0.4971 0.4971 0.0876 0.4649 0.4649 0.0232 0.0440 0.0440 0.0679 0.0679 0.0760 0.3865 0.3798 0.3204 0.3204 0.1687 0.1687 0.1890 0.1890 0.2880 0.2698 0.2698 0.2102 0.2395 0.2395 0.2482 0.2482 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1329.48467917 Ewald energy TEWEN = 348825.32964502 -Hartree energ DENC = -398854.68958695 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.73106707 PAW double counting = 61188.44396588 -59567.01806560 entropy T*S EENTRO = 0.01259904 eigenvalues EBANDS = -2393.96328019 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.71834325 eV energy without entropy = -415.73094230 energy(sigma->0) = -415.72254293 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 97) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13011 total energy-change (2. order) : 0.4116285E-02 (-0.1583617E-02) number of electron 674.0000014 magnetization 0.0335254 augmentation part 200.0166363 magnetization 0.0614655 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.320916 electrons x Angstroem Tr[quadrupol] -14401.803008 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003013 eV added-field ion interaction -22.086549 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28711E+00 rms(broyden)= 0.28644E+00 rms(prec ) = 0.30858E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7528 10.1019 1.8797 1.8797 1.5201 1.5201 1.2639 1.2639 0.8816 0.8816 0.7347 0.7347 0.7524 0.7524 0.6288 0.4822 0.4822 0.0841 0.4163 0.4163 0.0229 0.0442 0.0442 0.4299 0.4299 0.0755 0.0755 0.0724 0.3654 0.3654 0.3140 0.2547 0.2547 0.2843 0.1658 0.1755 0.1755 0.1955 0.2016 0.2392 0.2392 0.2587 0.2587 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.56262032 Ewald energy TEWEN = 348825.32964502 -Hartree energ DENC = -398848.05662605 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.66904243 PAW double counting = 61198.14330274 -59576.73098256 entropy T*S EENTRO = 0.00137079 eigenvalues EBANDS = -2402.58323297 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.71422697 eV energy without entropy = -415.71559776 energy(sigma->0) = -415.71468390 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 98) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14514 total energy-change (2. order) :-0.3795978E+00 (-0.2042086E-02) number of electron 674.0000014 magnetization 0.9570994 augmentation part 200.0832599 magnetization 1.0087977 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.317481 electrons x Angstroem Tr[quadrupol] -14401.598391 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002949 eV added-field ion interaction -20.902879 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24698E+00 rms(broyden)= 0.24675E+00 rms(prec ) = 0.25858E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7558 10.1285 2.0071 2.0071 1.7051 1.2788 1.2788 1.0548 1.0548 0.8485 0.8485 0.7593 0.7593 0.6425 0.6425 0.6787 0.4817 0.4817 0.0866 0.4489 0.4489 0.0231 0.0442 0.0442 0.4146 0.4146 0.0826 0.0826 0.0714 0.3704 0.3152 0.2908 0.2908 0.2567 0.2567 0.1696 0.1696 0.1830 0.1858 0.1955 0.2357 0.2357 0.2695 0.2537 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.74635426 Ewald energy TEWEN = 348825.32964502 -Hartree energ DENC = -398841.43609954 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.28224424 PAW double counting = 61216.99820175 -59595.59690003 entropy T*S EENTRO = -0.00000896 eigenvalues EBANDS = -2410.36789485 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.09382480 eV energy without entropy = -416.09381583 energy(sigma->0) = -416.09382181 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 99) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14993 total energy-change (2. order) :-0.2159808E+00 (-0.2431202E-02) number of electron 674.0000014 magnetization 0.7920644 augmentation part 200.1902586 magnetization 0.8934290 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.239772 electrons x Angstroem Tr[quadrupol] -14400.607677 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001682 eV added-field ion interaction -15.071174 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27284E+00 rms(broyden)= 0.27250E+00 rms(prec ) = 0.27660E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7567 10.2585 2.1320 2.1320 1.4380 1.2614 1.2614 1.1641 1.1641 0.8818 0.8818 0.7063 0.7063 0.7197 0.7197 0.7135 0.0922 0.4783 0.4783 0.0237 0.0442 0.0442 0.4310 0.4310 0.4431 0.4431 0.0728 0.0728 0.0845 0.3962 0.3558 0.2076 0.2076 0.1620 0.1736 0.1736 0.3200 0.1960 0.2102 0.2562 0.2562 0.2878 0.2878 0.2708 0.2516 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.57932612 Ewald energy TEWEN = 348825.32964502 -Hartree energ DENC = -398817.28032164 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.06319652 PAW double counting = 61241.81208929 -59620.40602286 entropy T*S EENTRO = 0.00156933 eigenvalues EBANDS = -2440.35992072 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.30980563 eV energy without entropy = -416.31137495 energy(sigma->0) = -416.31032874 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 100) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13133 total energy-change (2. order) :-0.9169296E-01 (-0.5483952E-03) number of electron 674.0000014 magnetization 0.5368930 augmentation part 200.2017378 magnetization 0.6680049 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.214157 electrons x Angstroem Tr[quadrupol] -14400.204895 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001342 eV added-field ion interaction -13.461076 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28726E+00 rms(broyden)= 0.28725E+00 rms(prec ) = 0.29149E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7456 8.9311 2.5350 1.9360 1.4995 1.0316 1.0316 1.1117 1.0509 1.0509 0.6634 0.6634 0.6683 0.6683 0.6050 0.6050 0.5692 0.0977 0.4271 0.4271 0.0156 0.0435 0.0435 0.4075 0.4075 0.0825 0.0961 0.0961 0.3509 0.1550 0.1550 0.2952 0.2885 0.2597 0.2597 0.2725 0.1826 0.2055 0.2055 0.1969 0.2299 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.18976446 Ewald energy TEWEN = 348825.32964502 -Hartree energ DENC = -398807.33066000 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.96461305 PAW double counting = 61252.33170886 -59630.92242778 entropy T*S EENTRO = 0.00100275 eigenvalues EBANDS = -2451.91577825 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.40149859 eV energy without entropy = -416.40250134 energy(sigma->0) = -416.40183284 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 101) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12401 total energy-change (2. order) :-0.2617664E-01 (-0.4978281E-03) number of electron 674.0000014 magnetization 0.0839726 augmentation part 200.1977261 magnetization 0.2389904 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.255133 electrons x Angstroem Tr[quadrupol] -14400.485856 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001904 eV added-field ion interaction -15.275467 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29922E+00 rms(broyden)= 0.29922E+00 rms(prec ) = 0.30359E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7580 9.3397 2.6771 1.8766 1.5327 1.0570 1.0570 1.1218 1.0509 1.0509 0.7190 0.7190 0.6444 0.6444 0.7050 0.6131 0.6131 0.0908 0.4412 0.4412 0.4641 0.4641 0.0159 0.0436 0.0436 0.0689 0.1006 0.1006 0.3508 0.3259 0.1651 0.1651 0.1834 0.1834 0.2065 0.2128 0.2128 0.2601 0.2601 0.2878 0.2878 0.2810 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.37481076 Ewald energy TEWEN = 348825.32964502 -Hartree energ DENC = -398813.41890112 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.92047584 PAW double counting = 61250.59634163 -59629.17840930 entropy T*S EENTRO = 0.00101168 eigenvalues EBANDS = -2444.00328305 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.42767522 eV energy without entropy = -416.42868691 energy(sigma->0) = -416.42801245 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 102) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12535 total energy-change (2. order) :-0.1209204E-01 (-0.3907314E-03) number of electron 674.0000014 magnetization -0.2852024 augmentation part 200.2010351 magnetization -0.0495696 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.259409 electrons x Angstroem Tr[quadrupol] -14400.400695 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001969 eV added-field ion interaction -14.757495 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32113E+00 rms(broyden)= 0.32112E+00 rms(prec ) = 0.32575E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7610 9.2329 2.9966 1.6169 1.6169 1.1471 1.1471 1.1145 1.0392 1.0392 0.7951 0.7951 0.7293 0.7293 0.6524 0.6524 0.5972 0.0802 0.5394 0.4334 0.4334 0.4747 0.0159 0.0428 0.0428 0.0671 0.0949 0.0949 0.3518 0.3518 0.3182 0.2992 0.2801 0.2801 0.2548 0.2548 0.1712 0.1712 0.1829 0.1829 0.2200 0.2200 0.2036 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.89271906 Ewald energy TEWEN = 348825.32964502 -Hartree energ DENC = -398810.14510910 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.88989664 PAW double counting = 61251.74447892 -59630.31959361 entropy T*S EENTRO = 0.00149809 eigenvalues EBANDS = -2447.78393559 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.43976727 eV energy without entropy = -416.44126536 energy(sigma->0) = -416.44026663 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 103) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12671 total energy-change (2. order) :-0.4170276E-02 (-0.5835339E-03) number of electron 674.0000014 magnetization -0.7489858 augmentation part 200.1966557 magnetization -0.4706215 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.284560 electrons x Angstroem Tr[quadrupol] -14400.433583 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002369 eV added-field ion interaction -15.339268 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35392E+00 rms(broyden)= 0.35391E+00 rms(prec ) = 0.35864E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7658 9.0994 3.1007 1.5093 1.5093 1.4144 1.2395 1.2395 1.1336 0.8458 0.8458 0.8188 0.8188 0.8759 0.6571 0.6571 0.6299 0.1042 0.4302 0.4302 0.5390 0.4792 0.4792 0.0159 0.0413 0.0413 0.0651 0.0942 0.0942 0.3425 0.3425 0.3248 0.1752 0.1752 0.1848 0.1848 0.2993 0.2860 0.2523 0.2523 0.2581 0.2190 0.2190 0.2041 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.31054510 Ewald energy TEWEN = 348825.32964502 -Hartree energ DENC = -398811.27120890 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.86412441 PAW double counting = 61249.98167505 -59628.53997003 entropy T*S EENTRO = 0.00180960 eigenvalues EBANDS = -2446.07119111 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.44393754 eV energy without entropy = -416.44574714 energy(sigma->0) = -416.44454074 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 104) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13378 total energy-change (2. order) :-0.5591872E-02 (-0.1100358E-02) number of electron 674.0000014 magnetization -0.4454001 augmentation part 199.9815000 magnetization -0.6282957 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.344882 electrons x Angstroem Tr[quadrupol] -14400.850865 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003480 eV added-field ion interaction -17.561985 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41038E+00 rms(broyden)= 0.40979E+00 rms(prec ) = 0.43356E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7750 9.8695 3.3276 1.4317 1.4317 1.3946 1.2677 1.2677 0.9296 0.9296 1.0785 0.7682 0.7682 0.8457 0.8457 0.5962 0.5962 0.1051 0.5582 0.4319 0.4319 0.4568 0.4568 0.0164 0.0415 0.0415 0.0598 0.1040 0.1040 0.3434 0.3434 0.3303 0.1745 0.1745 0.1743 0.1938 0.2063 0.2063 0.2902 0.2850 0.2472 0.2472 0.2623 0.2332 0.2332 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.08671718 Ewald energy TEWEN = 348825.32964502 -Hartree energ DENC = -398822.04531013 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.84098952 PAW double counting = 61238.74652560 -59617.29179599 entropy T*S EENTRO = -0.00022875 eigenvalues EBANDS = -2433.06670517 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.44952942 eV energy without entropy = -416.44930066 energy(sigma->0) = -416.44945317 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 105) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11942 total energy-change (2. order) :-0.5529820E-01 (-0.4092646E-03) number of electron 674.0000014 magnetization 1.7416285 augmentation part 199.9463124 magnetization 1.4030110 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.346646 electrons x Angstroem Tr[quadrupol] -14400.803334 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003515 eV added-field ion interaction -16.617548 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43625E+00 rms(broyden)= 0.43617E+00 rms(prec ) = 0.46572E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7660 8.8226 3.4823 1.4273 1.4273 1.2165 1.0911 1.0911 0.8176 0.8176 0.8617 0.8617 0.6845 0.6845 0.6551 0.6551 0.0613 0.5383 0.5383 0.4380 0.4380 0.0416 0.0416 0.1243 0.1243 0.0595 0.1799 0.1799 0.1289 0.3587 0.3384 0.3384 0.2937 0.2937 0.1672 0.1813 0.2098 0.2221 0.2441 0.2441 0.2588 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.03111928 Ewald energy TEWEN = 348825.32964502 -Hartree energ DENC = -398821.01905968 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.79856135 PAW double counting = 61241.63757829 -59620.18429603 entropy T*S EENTRO = 0.00018861 eigenvalues EBANDS = -2435.04919775 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.50482762 eV energy without entropy = -416.50501623 energy(sigma->0) = -416.50489049 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 106) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16197 total energy-change (2. order) : 0.1172225E+00 (-0.4635374E-02) number of electron 674.0000014 magnetization 2.1169333 augmentation part 200.2172380 magnetization 1.9893703 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.174924 electrons x Angstroem Tr[quadrupol] -14399.375982 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000895 eV added-field ion interaction -8.907403 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34560E+00 rms(broyden)= 0.34471E+00 rms(prec ) = 0.35229E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7811 9.7258 3.3519 1.6396 1.3119 1.3119 1.1038 1.1038 0.8440 0.8440 0.8022 0.8022 0.6842 0.6842 0.6247 0.6247 0.0945 0.5697 0.5697 0.4981 0.4981 0.0371 0.0371 0.0732 0.0732 0.0642 0.1933 0.1933 0.3626 0.3626 0.3287 0.3060 0.3060 0.1619 0.1760 0.1829 0.2089 0.2202 0.2474 0.2474 0.2951 0.2578 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.74388427 Ewald energy TEWEN = 348825.32964502 -Hartree energ DENC = -398785.53074916 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.95619156 PAW double counting = 61297.63686554 -59676.20784511 entropy T*S EENTRO = 0.00103328 eigenvalues EBANDS = -2478.26726380 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.38760508 eV energy without entropy = -416.38863836 energy(sigma->0) = -416.38794951 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 107) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13274 total energy-change (2. order) : 0.2111532E-01 (-0.6257624E-03) number of electron 674.0000014 magnetization 1.5398158 augmentation part 200.2161469 magnetization 1.2904501 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.177663 electrons x Angstroem Tr[quadrupol] -14399.207303 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000923 eV added-field ion interaction -9.576993 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34857E+00 rms(broyden)= 0.34853E+00 rms(prec ) = 0.35408E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7829 9.8489 3.2710 1.8607 1.3552 1.3552 1.1260 1.1260 0.8139 0.8139 0.8409 0.8409 0.7008 0.7008 0.6343 0.6343 0.1037 0.5916 0.5916 0.5283 0.5283 0.0384 0.0384 0.0826 0.0826 0.1582 0.1582 0.0705 0.3492 0.3492 0.3663 0.3388 0.3388 0.1446 0.1665 0.1781 0.2066 0.2147 0.2923 0.2842 0.2501 0.2501 0.2553 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.07426639 Ewald energy TEWEN = 348825.32964502 -Hartree energ DENC = -398783.57804150 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.98626707 PAW double counting = 61299.46749311 -59678.01165272 entropy T*S EENTRO = 0.00101759 eigenvalues EBANDS = -2479.58611805 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.36648976 eV energy without entropy = -416.36750736 energy(sigma->0) = -416.36682896 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 108) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11327 total energy-change (2. order) :-0.5517825E-01 (-0.1834936E-03) number of electron 674.0000014 magnetization 0.9468147 augmentation part 200.2231031 magnetization 0.8053178 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.165456 electrons x Angstroem Tr[quadrupol] -14399.053214 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000801 eV added-field ion interaction -8.918945 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35156E+00 rms(broyden)= 0.35156E+00 rms(prec ) = 0.35739E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7896 9.4723 3.5892 1.9084 1.4056 1.4056 1.0837 1.0837 1.0235 1.0235 0.7693 0.7693 0.7943 0.7943 0.6301 0.6301 0.1282 0.6553 0.5681 0.5681 0.5698 0.0381 0.0381 0.0768 0.0768 0.0583 0.1985 0.1985 0.4026 0.4026 0.3473 0.3473 0.3377 0.2400 0.2400 0.1665 0.1744 0.2000 0.2150 0.2150 0.2891 0.2822 0.2822 0.2543 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.73243683 Ewald energy TEWEN = 348825.32964502 -Hartree energ DENC = -398778.82896243 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.92522182 PAW double counting = 61299.34132630 -59677.87567153 entropy T*S EENTRO = 0.00070837 eigenvalues EBANDS = -2484.99700570 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.42166801 eV energy without entropy = -416.42237638 energy(sigma->0) = -416.42190413 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 109) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12963 total energy-change (2. order) :-0.1905529E-01 (-0.7302211E-03) number of electron 674.0000014 magnetization 0.7639354 augmentation part 200.2358238 magnetization 0.7213269 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.149923 electrons x Angstroem Tr[quadrupol] -14398.686187 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000658 eV added-field ion interaction -8.081669 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38062E+00 rms(broyden)= 0.38062E+00 rms(prec ) = 0.38734E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7923 9.4951 3.8436 2.0368 1.4305 1.4305 1.0958 1.0958 1.0269 1.0269 0.7587 0.7587 0.8499 0.6523 0.6523 0.7651 0.7651 0.1249 0.5531 0.5531 0.5213 0.4839 0.0378 0.0378 0.0742 0.0742 0.0549 0.1812 0.1812 0.3938 0.3485 0.3485 0.2875 0.2875 0.3362 0.1667 0.1710 0.1967 0.2023 0.2023 0.2906 0.2906 0.2621 0.2621 0.2525 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.56985574 Ewald energy TEWEN = 348825.32964502 -Hartree energ DENC = -398769.23848871 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.88763528 PAW double counting = 61307.57752273 -59686.11060245 entropy T*S EENTRO = 0.00083862 eigenvalues EBANDS = -2495.40776283 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.44072330 eV energy without entropy = -416.44156192 energy(sigma->0) = -416.44100284 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 110) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12077 total energy-change (2. order) :-0.5051476E-02 (-0.4240163E-03) number of electron 674.0000014 magnetization -0.5273099 augmentation part 200.2432987 magnetization -0.5563278 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.138935 electrons x Angstroem Tr[quadrupol] -14398.396996 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000565 eV added-field ion interaction -7.074821 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40812E+00 rms(broyden)= 0.40812E+00 rms(prec ) = 0.41503E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7193 6.1936 3.5868 1.5452 1.4288 1.4288 1.1134 1.1134 1.1649 1.1649 0.6676 0.6676 0.6694 0.6694 0.6503 0.6503 0.1339 0.5122 0.5122 0.4022 0.4022 0.0383 0.0383 0.0869 0.0869 0.0542 0.0767 0.3695 0.3695 0.3772 0.3403 0.2841 0.2841 0.1679 0.1752 0.1812 0.1953 0.2234 0.2234 0.2604 0.2604 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.57679671 Ewald energy TEWEN = 348825.32964502 -Hartree energ DENC = -398762.26524323 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.86906083 PAW double counting = 61315.09134883 -59693.61816106 entropy T*S EENTRO = 0.00059030 eigenvalues EBANDS = -2503.38044549 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.44577478 eV energy without entropy = -416.44636508 energy(sigma->0) = -416.44597155 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 111) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14594 total energy-change (2. order) :-0.4230712E-01 (-0.1152678E-02) number of electron 674.0000014 magnetization -0.1779798 augmentation part 200.2688373 magnetization 0.0923658 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.092047 electrons x Angstroem Tr[quadrupol] -14397.803251 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000248 eV added-field ion interaction -4.687208 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43967E+00 rms(broyden)= 0.43967E+00 rms(prec ) = 0.44711E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7282 6.5505 3.7271 1.5345 1.4093 1.4093 1.1356 1.1356 1.1212 1.1212 0.8140 0.8140 0.2318 0.6098 0.6098 0.6379 0.6379 0.5267 0.5267 0.3981 0.3981 0.0394 0.0394 0.0892 0.0892 0.0401 0.4209 0.4209 0.0856 0.3644 0.3644 0.3075 0.2835 0.2835 0.2621 0.2569 0.2246 0.2246 0.1928 0.1828 0.1677 0.1695 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.96472633 Ewald energy TEWEN = 348825.32964502 -Hartree energ DENC = -398745.41788379 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.82176520 PAW double counting = 61320.15466788 -59698.70419097 entropy T*S EENTRO = 0.00134676 eigenvalues EBANDS = -2522.58879164 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.48808190 eV energy without entropy = -416.48942867 energy(sigma->0) = -416.48853082 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 112) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11763 total energy-change (2. order) :-0.1001292E-01 (-0.5101578E-03) number of electron 674.0000014 magnetization -0.4267769 augmentation part 200.2681134 magnetization -0.2444082 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.063171 electrons x Angstroem Tr[quadrupol] -14397.400442 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000117 eV added-field ion interaction -3.216789 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46582E+00 rms(broyden)= 0.46582E+00 rms(prec ) = 0.47351E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7360 5.8420 4.5988 1.6320 1.4318 1.4318 1.2493 1.2493 1.2113 0.9354 0.9354 0.8669 0.1964 0.6363 0.6363 0.6304 0.6304 0.4870 0.4870 0.5220 0.5220 0.3842 0.3842 0.0391 0.0391 0.0375 0.1103 0.1103 0.3705 0.3705 0.0853 0.3293 0.2853 0.2853 0.2949 0.2155 0.2155 0.1627 0.1705 0.1876 0.1876 0.2602 0.2553 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.43527640 Ewald energy TEWEN = 348825.32964502 -Hartree energ DENC = -398737.30184131 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.80585312 PAW double counting = 61329.87289762 -59708.41679940 entropy T*S EENTRO = 0.00109783 eigenvalues EBANDS = -2532.17485742 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.49809483 eV energy without entropy = -416.49919266 energy(sigma->0) = -416.49846077 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 113) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12008 total energy-change (2. order) :-0.1413241E-01 (-0.6317551E-03) number of electron 674.0000014 magnetization -0.4487962 augmentation part 200.2787311 magnetization -0.2127110 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.030465 electrons x Angstroem Tr[quadrupol] -14396.905481 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000027 eV added-field ion interaction -1.460450 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50428E+00 rms(broyden)= 0.50428E+00 rms(prec ) = 0.51241E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7315 5.2016 5.2016 1.7053 1.3109 1.3109 1.4327 1.4327 1.2384 0.9960 0.9960 0.8953 0.5135 0.5135 0.6052 0.6052 0.0459 0.5673 0.5673 0.5592 0.5592 0.3807 0.3807 0.4799 0.0407 0.0407 0.0379 0.1018 0.1018 0.0828 0.3476 0.3476 0.3399 0.3074 0.1661 0.1722 0.1917 0.1917 0.2171 0.2171 0.2710 0.2710 0.2595 0.2502 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.19170496 Ewald energy TEWEN = 348825.32964502 -Hartree energ DENC = -398725.43452916 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.77373213 PAW double counting = 61340.84401988 -59719.39335166 entropy T*S EENTRO = 0.00128450 eigenvalues EBANDS = -2545.77536622 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.51222723 eV energy without entropy = -416.51351174 energy(sigma->0) = -416.51265540 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 114) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10029 total energy-change (2. order) :-0.3749444E-02 (-0.2002634E-04) number of electron 674.0000014 magnetization -0.3369302 augmentation part 200.2799086 magnetization -0.0951363 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.025668 electrons x Angstroem Tr[quadrupol] -14396.842916 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000019 eV added-field ion interaction -1.230496 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50926E+00 rms(broyden)= 0.50926E+00 rms(prec ) = 0.51747E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7488 6.5831 3.9620 1.7854 1.5885 1.3143 1.3143 1.1778 1.1778 1.1899 1.1899 0.8794 0.8297 0.8297 0.6640 0.6640 0.6633 0.0953 0.5059 0.5059 0.5065 0.3874 0.3874 0.2515 0.2515 0.0377 0.0377 0.4172 0.4172 0.0422 0.0655 0.0862 0.3399 0.1643 0.1643 0.1731 0.2044 0.2044 0.3024 0.3024 0.2286 0.2792 0.2584 0.2584 0.2582 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.42166732 Ewald energy TEWEN = 348825.32964502 -Hartree energ DENC = -398723.99630433 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.76906015 PAW double counting = 61342.02200856 -59720.57252941 entropy T*S EENTRO = 0.00133973 eigenvalues EBANDS = -2547.44149703 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.51597668 eV energy without entropy = -416.51731641 energy(sigma->0) = -416.51642326 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 115) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11104 total energy-change (2. order) :-0.3460356E-01 (-0.2313440E-03) number of electron 674.0000014 magnetization -0.3511698 augmentation part 200.2744509 magnetization -0.1372098 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.046454 electrons x Angstroem Tr[quadrupol] -14397.099899 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000063 eV added-field ion interaction -2.226923 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48449E+00 rms(broyden)= 0.48449E+00 rms(prec ) = 0.49242E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6916 3.9484 2.9089 1.6888 1.5236 1.5236 1.4909 1.1363 1.1363 0.9949 0.9949 0.9069 0.7584 0.7584 0.7008 0.7008 0.1383 0.6343 0.4829 0.4829 0.5122 0.0419 0.0419 0.2233 0.2233 0.4472 0.0508 0.0669 0.3468 0.3468 0.3247 0.1530 0.1667 0.1694 0.1944 0.1944 0.2250 0.2559 0.2559 0.2544 0.2571 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.42519665 Ewald energy TEWEN = 348825.32964502 -Hartree energ DENC = -398730.07045444 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.75102330 PAW double counting = 61335.29602052 -59713.84262782 entropy T*S EENTRO = 0.00122478 eigenvalues EBANDS = -2540.39124157 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.55058024 eV energy without entropy = -416.55180502 energy(sigma->0) = -416.55098850 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 116) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15744 total energy-change (2. order) :-0.3534908E-01 (-0.2230210E-02) number of electron 674.0000014 magnetization -0.4132727 augmentation part 200.2659756 magnetization -0.1862798 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.090944 electrons x Angstroem Tr[quadrupol] -14397.784022 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000242 eV added-field ion interaction -4.359659 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41215E+00 rms(broyden)= 0.41215E+00 rms(prec ) = 0.41955E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6808 3.9409 2.9424 1.6176 1.5437 1.5437 1.4916 1.1207 1.1207 0.9834 0.9834 0.9347 0.7579 0.7579 0.7151 0.7151 0.1835 0.6368 0.5161 0.4857 0.4857 0.0420 0.0420 0.4385 0.2101 0.2101 0.0519 0.0648 0.3453 0.3453 0.3356 0.1568 0.1711 0.1744 0.2244 0.2244 0.2009 0.2009 0.2208 0.2585 0.2585 0.2605 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.29228134 Ewald energy TEWEN = 348825.32964502 -Hartree energ DENC = -398745.08564233 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.77436033 PAW double counting = 61313.19996670 -59691.74420935 entropy T*S EENTRO = 0.00138681 eigenvalues EBANDS = -2523.30435114 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.58592932 eV energy without entropy = -416.58731613 energy(sigma->0) = -416.58639159 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 117) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13184 total energy-change (2. order) :-0.3038057E-01 (-0.1236187E-03) number of electron 674.0000014 magnetization -0.2926058 augmentation part 200.2636032 magnetization -0.0627466 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.094753 electrons x Angstroem Tr[quadrupol] -14397.811428 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000263 eV added-field ion interaction -4.542270 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39995E+00 rms(broyden)= 0.39995E+00 rms(prec ) = 0.40691E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7071 3.8795 3.1848 2.1797 1.5462 1.5462 1.5105 1.2842 1.2842 1.0453 1.0453 0.8333 0.8333 0.7924 0.7924 0.2454 0.6771 0.6771 0.5364 0.4982 0.4982 0.4313 0.4313 0.0411 0.0411 0.1806 0.1806 0.0616 0.0494 0.3541 0.3541 0.3199 0.1567 0.1693 0.1747 0.1818 0.2052 0.2052 0.2398 0.2562 0.2562 0.2566 0.2622 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.10964934 Ewald energy TEWEN = 348825.32964502 -Hartree energ DENC = -398745.54248297 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.74573207 PAW double counting = 61310.31835170 -59688.85428789 entropy T*S EENTRO = 0.00134741 eigenvalues EBANDS = -2522.67489789 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.61630990 eV energy without entropy = -416.61765730 energy(sigma->0) = -416.61675903 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 118) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14760 total energy-change (2. order) :-0.1098836E+00 (-0.1560839E-02) number of electron 674.0000014 magnetization -0.4265607 augmentation part 200.2500176 magnetization -0.2276220 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.128917 electrons x Angstroem Tr[quadrupol] -14398.220661 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000486 eV added-field ion interaction -5.795389 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33512E+00 rms(broyden)= 0.33512E+00 rms(prec ) = 0.34137E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7553 3.6505 3.8248 3.8248 1.5900 1.5900 1.4805 1.3980 1.3980 1.0686 1.0686 0.8425 0.8425 0.7842 0.7842 0.2068 0.6871 0.6871 0.5162 0.5162 0.5387 0.0405 0.0405 0.0455 0.0650 0.1760 0.1760 0.4027 0.4027 0.4084 0.3903 0.3429 0.3429 0.1529 0.2229 0.2229 0.1955 0.1829 0.1688 0.1728 0.2422 0.2647 0.2630 0.2587 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.85630702 Ewald energy TEWEN = 348825.32964502 -Hartree energ DENC = -398754.27350556 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.66612360 PAW double counting = 61295.50063633 -59674.02533371 entropy T*S EENTRO = 0.00121838 eigenvalues EBANDS = -2512.73191789 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.72619350 eV energy without entropy = -416.72741188 energy(sigma->0) = -416.72659962 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 119) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15741 total energy-change (2. order) :-0.1445442E+00 (-0.3778383E-02) number of electron 674.0000014 magnetization -0.4398055 augmentation part 200.2320576 magnetization -0.2157217 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.181949 electrons x Angstroem Tr[quadrupol] -14398.827948 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000969 eV added-field ion interaction -7.636525 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23551E+00 rms(broyden)= 0.23549E+00 rms(prec ) = 0.24059E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8146 5.1757 4.3885 4.3885 1.7288 1.4187 1.4187 1.5117 1.4267 1.1039 1.1039 0.8366 0.8366 0.9050 0.7584 0.7584 0.1713 0.6884 0.5268 0.5268 0.5371 0.5371 0.0409 0.0409 0.4307 0.4307 0.0460 0.0618 0.1804 0.1804 0.3586 0.3586 0.3330 0.1527 0.1682 0.1730 0.1893 0.1893 0.1992 0.2446 0.2446 0.2839 0.2686 0.2604 0.2588 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.01468914 Ewald energy TEWEN = 348825.32964502 -Hartree energ DENC = -398766.68337186 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.55010134 PAW double counting = 61270.06796277 -59648.57704865 entropy T*S EENTRO = 0.00152359 eigenvalues EBANDS = -2498.52487232 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.87073767 eV energy without entropy = -416.87226126 energy(sigma->0) = -416.87124553 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 120) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14983 total energy-change (2. order) :-0.9142166E-01 (-0.2152226E-02) number of electron 674.0000014 magnetization -0.6465024 augmentation part 200.2152019 magnetization -0.4292420 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.224942 electrons x Angstroem Tr[quadrupol] -14399.269142 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001480 eV added-field ion interaction -8.769842 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16317E+00 rms(broyden)= 0.16315E+00 rms(prec ) = 0.16738E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7322 5.2597 2.4025 1.7198 1.7198 1.3965 1.1543 1.1543 1.2472 1.1681 0.9119 0.7531 0.7531 0.7421 0.7421 0.7424 0.5591 0.5591 0.0274 0.0274 0.5257 0.5257 0.5160 0.4676 0.4676 0.2370 0.2370 0.3566 0.1524 0.1524 0.1550 0.1683 0.1740 0.3257 0.3151 0.2048 0.2246 0.2463 0.2564 0.2766 0.2640 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.88085981 Ewald energy TEWEN = 348825.32964502 -Hartree energ DENC = -398776.01408029 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.47056688 PAW double counting = 61250.88607059 -59629.38087944 entropy T*S EENTRO = 0.00151578 eigenvalues EBANDS = -2488.08649099 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.96215933 eV energy without entropy = -416.96367511 energy(sigma->0) = -416.96266459 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 121) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16395 total energy-change (2. order) :-0.5449788E-01 (-0.4642562E-02) number of electron 674.0000014 magnetization -0.2753214 augmentation part 200.1879474 magnetization -0.0327792 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.313543 electrons x Angstroem Tr[quadrupol] -14400.256906 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002876 eV added-field ion interaction -11.288635 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85727E-01 rms(broyden)= 0.85663E-01 rms(prec ) = 0.87949E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7430 5.7330 2.4021 1.7106 1.7106 1.3943 1.2955 1.1502 1.1502 1.1605 0.9278 0.7479 0.7479 0.8104 0.8104 0.7084 0.5532 0.5532 0.6028 0.5476 0.5476 0.0288 0.0288 0.5124 0.4455 0.4455 0.2320 0.2320 0.3561 0.3267 0.1531 0.1531 0.1556 0.1684 0.1740 0.3091 0.2045 0.2774 0.2474 0.2564 0.2640 0.2274 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.36067093 Ewald energy TEWEN = 348825.32964502 -Hartree energ DENC = -398797.17382404 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.40340381 PAW double counting = 61220.44779289 -59598.92591268 entropy T*S EENTRO = 0.00144489 eigenvalues EBANDS = -2464.41051132 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.01665721 eV energy without entropy = -417.01810209 energy(sigma->0) = -417.01713883 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 122) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13049 total energy-change (2. order) :-0.2048715E-01 (-0.1079098E-03) number of electron 674.0000014 magnetization -0.0506092 augmentation part 200.1843556 magnetization 0.1036109 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.308050 electrons x Angstroem Tr[quadrupol] -14400.135749 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002776 eV added-field ion interaction -11.090871 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76138E-01 rms(broyden)= 0.76134E-01 rms(prec ) = 0.78669E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7477 6.0414 2.3958 1.7021 1.7021 1.4013 1.1880 1.1880 1.2196 1.0114 1.0114 0.7679 0.7679 0.8683 0.8299 0.8299 0.5704 0.5704 0.0286 0.0286 0.5849 0.5849 0.5333 0.5333 0.5182 0.4290 0.4290 0.2341 0.2341 0.3360 0.3254 0.1533 0.1533 0.1536 0.1684 0.1739 0.1984 0.2134 0.2384 0.2901 0.2566 0.2641 0.2742 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.55853481 Ewald energy TEWEN = 348825.32964502 -Hartree energ DENC = -398796.06728386 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.39629709 PAW double counting = 61221.87037224 -59600.35244939 entropy T*S EENTRO = 0.00127186 eigenvalues EBANDS = -2465.72416543 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.03714436 eV energy without entropy = -417.03841622 energy(sigma->0) = -417.03756831 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 123) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11550 total energy-change (2. order) :-0.2210503E-01 (-0.7103463E-04) number of electron 674.0000014 magnetization 0.0889036 augmentation part 200.1809420 magnetization 0.1866330 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.301094 electrons x Angstroem Tr[quadrupol] -14399.457685 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002652 eV added-field ion interaction -21.620662 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70953E-01 rms(broyden)= 0.70952E-01 rms(prec ) = 0.73624E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7489 6.1020 2.3524 1.6406 1.6406 1.4394 1.3360 1.3360 1.1687 1.1070 1.1070 0.9248 0.7011 0.7011 0.7930 0.7930 0.6076 0.6076 0.6191 0.6191 0.5642 0.5642 0.0288 0.0288 0.5056 0.4271 0.4271 0.3629 0.3629 0.2378 0.2378 0.3270 0.1539 0.1539 0.1535 0.1684 0.1741 0.2007 0.2250 0.2422 0.2560 0.2693 0.2693 0.2645 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.02886815 Ewald energy TEWEN = 348825.32964502 -Hartree energ DENC = -398795.09921721 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.38341606 PAW double counting = 61221.10804782 -59599.59256880 entropy T*S EENTRO = 0.00112778 eigenvalues EBANDS = -2456.16920152 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.05924938 eV energy without entropy = -417.06037716 energy(sigma->0) = -417.05962531 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 124) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11170 total energy-change (2. order) :-0.1071720E-01 (-0.3788298E-04) number of electron 674.0000014 magnetization 0.0964058 augmentation part 200.1783568 magnetization 0.1541253 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.311808 electrons x Angstroem Tr[quadrupol] -14399.124922 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002844 eV added-field ion interaction -27.971978 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68284E-01 rms(broyden)= 0.68284E-01 rms(prec ) = 0.70487E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7560 6.0616 2.3768 1.6855 1.6182 1.6182 1.4466 1.4466 1.1100 1.1100 1.1008 0.9233 0.7388 0.7388 0.8058 0.8058 0.8025 0.5897 0.5897 0.0294 0.0294 0.6334 0.5940 0.5398 0.5211 0.5211 0.4152 0.4152 0.4170 0.1280 0.1280 0.3344 0.3260 0.2244 0.2244 0.1551 0.1683 0.1728 0.1945 0.2275 0.2275 0.2784 0.2645 0.2645 0.2622 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.67736020 Ewald energy TEWEN = 348825.32964502 -Hartree energ DENC = -398795.66355360 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.37464556 PAW double counting = 61219.13322441 -59597.62098331 entropy T*S EENTRO = 0.00088434 eigenvalues EBANDS = -2449.25182251 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.06996658 eV energy without entropy = -417.07085092 energy(sigma->0) = -417.07026136 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 125) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9292 total energy-change (2. order) : 0.3205030E-02 (-0.9163526E-05) number of electron 674.0000014 magnetization 0.5425018 augmentation part 200.1772263 magnetization 0.5949164 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 -0.320031 electrons x Angstroem Tr[quadrupol] -14399.038547 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002996 eV added-field ion interaction -31.574174 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66739E-01 rms(broyden)= 0.66739E-01 rms(prec ) = 0.68785E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6937 2.5574 2.5574 1.8421 1.4416 1.4416 1.4267 1.2052 1.1801 0.9665 0.9665 0.8439 0.8439 0.8725 0.6908 0.6908 0.8017 0.0347 0.5949 0.5949 0.5277 0.4849 0.4849 0.4774 0.1257 0.3835 0.3835 0.2210 0.2210 0.1724 0.1724 0.1709 0.1709 0.2073 0.3198 0.3198 0.3108 0.2717 0.2657 0.2657 0.2367 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1322.07501170 Ewald energy TEWEN = 348825.32964502 -Hartree energ DENC = -398797.06783772 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.37578300 PAW double counting = 61218.12383422 -59596.61207145 entropy T*S EENTRO = 0.00084876 eigenvalues EBANDS = -2444.24260839 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.06676155 eV energy without entropy = -417.06761031 energy(sigma->0) = -417.06704447 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 126) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16336 total energy-change (2. order) :-0.2561730E-01 (-0.8595062E-03) number of electron 674.0000014 magnetization 0.4873593 augmentation part 200.1754398 magnetization 0.3929971 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.311496 electrons x Angstroem Tr[quadrupol] -14398.979235 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002839 eV added-field ion interaction -28.873389 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58901E-01 rms(broyden)= 0.58891E-01 rms(prec ) = 0.68890E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7009 2.6101 2.6101 1.8063 1.4527 1.4527 1.3281 1.3281 1.1752 1.0665 1.0665 0.9037 0.9037 0.8046 0.6934 0.6934 0.7203 0.7203 0.0287 0.5986 0.5986 0.5318 0.4709 0.4709 0.4950 0.1286 0.2242 0.2242 0.3841 0.3688 0.1732 0.1732 0.1708 0.1708 0.2025 0.3190 0.3190 0.3098 0.2667 0.2667 0.2712 0.2358 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1324.77595493 Ewald energy TEWEN = 348825.32964502 -Hartree energ DENC = -398794.24655789 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.39451942 PAW double counting = 61211.41303461 -59589.90911414 entropy T*S EENTRO = 0.00144092 eigenvalues EBANDS = -2449.80193503 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.09237885 eV energy without entropy = -417.09381977 energy(sigma->0) = -417.09285916 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 127) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14301 total energy-change (2. order) : 0.1125198E-01 (-0.1428324E-03) number of electron 674.0000014 magnetization 0.3654094 augmentation part 200.1707966 magnetization 0.2766155 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.325800 electrons x Angstroem Tr[quadrupol] -14399.211620 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003105 eV added-field ion interaction -28.255112 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44923E-01 rms(broyden)= 0.44922E-01 rms(prec ) = 0.47655E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7083 2.5822 2.5822 1.8596 1.8596 1.4176 1.3702 1.3702 1.1763 1.0990 1.0990 0.9073 0.9073 0.7902 0.7450 0.7450 0.6395 0.6395 0.0272 0.6027 0.6027 0.5446 0.5446 0.5113 0.4652 0.4652 0.1182 0.3938 0.2335 0.2335 0.1723 0.1723 0.1708 0.1708 0.2026 0.3401 0.3179 0.3179 0.3128 0.2702 0.2670 0.2670 0.2357 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.39396460 Ewald energy TEWEN = 348825.32964502 -Hartree energ DENC = -398798.66728588 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.39643468 PAW double counting = 61210.18758231 -59588.69419907 entropy T*S EENTRO = 0.00071310 eigenvalues EBANDS = -2445.97861494 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.08112687 eV energy without entropy = -417.08183997 energy(sigma->0) = -417.08136457 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 128) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13250 total energy-change (2. order) :-0.2902262E-02 (-0.9772409E-04) number of electron 674.0000014 magnetization 0.3625051 augmentation part 200.1741478 magnetization 0.2993955 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.323845 electrons x Angstroem Tr[quadrupol] -14399.254185 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003068 eV added-field ion interaction -27.119294 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38191E-01 rms(broyden)= 0.38190E-01 rms(prec ) = 0.40895E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7114 2.5843 2.5843 1.9616 1.9616 1.4029 1.4029 1.4028 1.1779 1.1026 1.1026 0.8874 0.8874 0.8240 0.8240 0.6550 0.6550 0.7255 0.7255 0.0278 0.5564 0.5564 0.5458 0.5034 0.5034 0.4873 0.1170 0.2353 0.2353 0.1719 0.1719 0.1709 0.1709 0.2025 0.3840 0.3711 0.2357 0.3399 0.2660 0.2660 0.2715 0.3200 0.3119 0.2992 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.52982064 Ewald energy TEWEN = 348825.32964502 -Hartree energ DENC = -398797.79305949 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.38890945 PAW double counting = 61211.29580941 -59589.80083307 entropy T*S EENTRO = 0.00084974 eigenvalues EBANDS = -2447.98580414 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.08402914 eV energy without entropy = -417.08487887 energy(sigma->0) = -417.08431238 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 129) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10907 total energy-change (2. order) :-0.7880840E-03 (-0.2095417E-04) number of electron 674.0000014 magnetization 0.3287703 augmentation part 200.1744787 magnetization 0.2644741 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.320146 electrons x Angstroem Tr[quadrupol] -14399.324249 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002998 eV added-field ion interaction -24.899142 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35756E-01 rms(broyden)= 0.35756E-01 rms(prec ) = 0.38435E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7196 2.6107 2.6107 1.9659 1.9659 1.4522 1.4522 1.3854 1.2649 1.1522 1.1264 0.9081 0.9081 0.9106 0.7287 0.7287 0.8081 0.7333 0.7333 0.0302 0.5692 0.5692 0.5608 0.5608 0.5217 0.4784 0.4784 0.1008 0.3843 0.2317 0.2317 0.1697 0.1697 0.1696 0.1725 0.2055 0.3384 0.3290 0.3127 0.3127 0.2366 0.2627 0.2627 0.2786 0.2786 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.75004235 Ewald energy TEWEN = 348825.32964502 -Hartree energ DENC = -398796.79311119 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.38932748 PAW double counting = 61211.12340963 -59589.61882305 entropy T*S EENTRO = 0.00085514 eigenvalues EBANDS = -2451.21679591 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.08481722 eV energy without entropy = -417.08567236 energy(sigma->0) = -417.08510227 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 130) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10776 total energy-change (2. order) :-0.8774224E-02 (-0.1798737E-04) number of electron 674.0000014 magnetization 0.1558864 augmentation part 200.1728691 magnetization 0.0959162 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.317843 electrons x Angstroem Tr[quadrupol] -14399.395320 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002956 eV added-field ion interaction -22.823426 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33107E-01 rms(broyden)= 0.33107E-01 rms(prec ) = 0.36053E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7154 2.0840 2.0840 1.8745 1.8745 1.3957 1.3957 1.3132 1.3132 1.1597 1.0892 0.8673 0.8673 0.8247 0.8247 0.8003 0.0195 0.7404 0.6286 0.6286 0.0904 0.5761 0.5411 0.5411 0.4792 0.4792 0.1684 0.1779 0.1779 0.4063 0.2052 0.3862 0.2340 0.3349 0.3349 0.2935 0.2935 0.2662 0.2720 0.2804 0.2913 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.82580081 Ewald energy TEWEN = 348825.32964502 -Hartree energ DENC = -398796.19984524 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.37965041 PAW double counting = 61210.25813099 -59588.74258663 entropy T*S EENTRO = 0.00088789 eigenvalues EBANDS = -2453.89590799 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.09359144 eV energy without entropy = -417.09447933 energy(sigma->0) = -417.09388741 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 131) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11788 total energy-change (2. order) :-0.9772314E-02 (-0.3872431E-04) number of electron 674.0000014 magnetization 0.1538176 augmentation part 200.1742979 magnetization 0.1347704 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.315098 electrons x Angstroem Tr[quadrupol] -14399.370301 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002905 eV added-field ion interaction -22.626266 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31396E-01 rms(broyden)= 0.31395E-01 rms(prec ) = 0.34836E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7206 2.1671 2.1671 1.8711 1.8711 1.4226 1.4226 1.3891 1.3270 1.1804 1.1125 0.9235 0.9235 0.8437 0.8437 0.6656 0.6656 0.7861 0.7402 0.0234 0.5745 0.5745 0.0933 0.5389 0.4868 0.4588 0.1684 0.1779 0.1779 0.4226 0.3975 0.2045 0.2274 0.3476 0.3335 0.3335 0.2950 0.2950 0.2808 0.2808 0.2624 0.2658 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.02301184 Ewald energy TEWEN = 348825.32964502 -Hartree energ DENC = -398794.98759948 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.36353511 PAW double counting = 61210.98548795 -59589.46646855 entropy T*S EENTRO = 0.00081719 eigenvalues EBANDS = -2455.30242614 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.10336376 eV energy without entropy = -417.10418095 energy(sigma->0) = -417.10363615 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 132) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8468 total energy-change (2. order) :-0.3167542E-02 (-0.5072740E-05) number of electron 674.0000014 magnetization 0.1397109 augmentation part 200.1733920 magnetization 0.1188511 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.315958 electrons x Angstroem Tr[quadrupol] -14399.408094 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002921 eV added-field ion interaction -21.745366 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30068E-01 rms(broyden)= 0.30068E-01 rms(prec ) = 0.33211E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7246 2.3010 2.3010 1.8421 1.8421 1.5071 1.5071 1.3750 1.3237 1.1838 1.0811 0.9793 0.9793 0.9088 0.8233 0.6771 0.6771 0.7757 0.7448 0.0228 0.5804 0.5692 0.5692 0.0905 0.4971 0.4643 0.4643 0.4032 0.3776 0.1690 0.1764 0.1764 0.1948 0.2067 0.3364 0.3364 0.2538 0.3078 0.2910 0.2910 0.2659 0.2788 0.2788 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.90389593 Ewald energy TEWEN = 348825.32964502 -Hartree energ DENC = -398794.95870286 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.35954634 PAW double counting = 61210.37867908 -59588.85687974 entropy T*S EENTRO = 0.00087342 eigenvalues EBANDS = -2456.21422180 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.10653130 eV energy without entropy = -417.10740472 energy(sigma->0) = -417.10682244 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 133) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7698 total energy-change (2. order) :-0.2395122E-02 (-0.3810791E-05) number of electron 674.0000014 magnetization 0.1130926 augmentation part 200.1730014 magnetization 0.0943307 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.315326 electrons x Angstroem Tr[quadrupol] -14399.400728 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002909 eV added-field ion interaction -21.701828 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29289E-01 rms(broyden)= 0.29289E-01 rms(prec ) = 0.32470E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7325 2.3787 2.3787 1.7638 1.7638 1.5883 1.5883 1.4623 1.3345 1.1810 1.0920 0.9677 0.9677 0.9858 0.9435 0.8283 0.0225 0.7786 0.6330 0.6330 0.7237 0.5796 0.5650 0.5650 0.0909 0.5018 0.4712 0.4018 0.4018 0.1688 0.1756 0.1756 0.1860 0.2071 0.3682 0.3362 0.3362 0.2506 0.3038 0.2926 0.2926 0.2789 0.2675 0.2675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.94744560 Ewald energy TEWEN = 348825.32964502 -Hartree energ DENC = -398794.70599574 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.35505307 PAW double counting = 61210.44476504 -59588.92056811 entropy T*S EENTRO = 0.00086357 eigenvalues EBANDS = -2456.51076817 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.10892642 eV energy without entropy = -417.10978999 energy(sigma->0) = -417.10921428 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 134) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7541 total energy-change (2. order) :-0.2041066E-02 (-0.3717376E-05) number of electron 674.0000014 magnetization 0.1011607 augmentation part 200.1727210 magnetization 0.0880682 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.314197 electrons x Angstroem Tr[quadrupol] -14399.442680 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002888 eV added-field ion interaction -20.686710 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28788E-01 rms(broyden)= 0.28788E-01 rms(prec ) = 0.32156E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7542 2.6055 2.6055 1.7844 1.7844 1.8750 1.5900 1.5511 1.3625 1.3297 1.1770 1.0987 0.9645 0.9645 0.8964 0.0228 0.8290 0.7849 0.6554 0.6554 0.7305 0.6491 0.0873 0.5591 0.5591 0.5162 0.4776 0.4347 0.1681 0.1749 0.1749 0.1863 0.1995 0.4028 0.3740 0.2483 0.3422 0.3422 0.2681 0.2681 0.2780 0.2908 0.2908 0.3187 0.3087 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.96258467 Ewald energy TEWEN = 348825.32964502 -Hartree energ DENC = -398794.49558515 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.35063236 PAW double counting = 61210.40911344 -59588.88397057 entropy T*S EENTRO = 0.00086071 eigenvalues EBANDS = -2457.73488127 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.11096749 eV energy without entropy = -417.11182820 energy(sigma->0) = -417.11125439 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 135) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7057 total energy-change (2. order) :-0.1407804E-02 (-0.2445736E-05) number of electron 674.0000014 magnetization 0.1035120 augmentation part 200.1724305 magnetization 0.0919717 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.313717 electrons x Angstroem Tr[quadrupol] -14399.485399 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002879 eV added-field ion interaction -19.719034 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28241E-01 rms(broyden)= 0.28241E-01 rms(prec ) = 0.31515E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7498 2.7668 2.3823 1.9216 1.9216 1.8877 1.4603 1.2273 1.1448 1.1448 1.0940 0.9685 0.9685 0.9255 0.0111 0.7967 0.7647 0.7164 0.6279 0.6279 0.5606 0.5606 0.0905 0.5220 0.4486 0.4129 0.1729 0.1747 0.1811 0.2011 0.2148 0.3789 0.3661 0.3415 0.3390 0.2538 0.2997 0.2716 0.2773 0.2773 0.2874 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.93026918 Ewald energy TEWEN = 348825.32964502 -Hartree energ DENC = -398794.33694654 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.34694901 PAW double counting = 61210.42280263 -59588.89770471 entropy T*S EENTRO = 0.00086175 eigenvalues EBANDS = -2458.85888495 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.11237529 eV energy without entropy = -417.11323704 energy(sigma->0) = -417.11266254 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 136) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6455 total energy-change (2. order) :-0.4090662E-03 (-0.5233158E-06) number of electron 674.0000014 magnetization 0.1024746 augmentation part 200.1722444 magnetization 0.0904199 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.313618 electrons x Angstroem Tr[quadrupol] -14399.536694 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002877 eV added-field ion interaction -18.777143 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28173E-01 rms(broyden)= 0.28173E-01 rms(prec ) = 0.31370E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7518 2.9234 2.2401 2.2401 1.8613 1.8613 1.3994 1.2794 1.1453 1.1453 1.1336 0.9923 0.9826 0.8938 0.8882 0.7946 0.0107 0.7238 0.6472 0.6209 0.5783 0.5783 0.0907 0.5286 0.4793 0.4368 0.1730 0.1751 0.1805 0.2047 0.2047 0.3878 0.3737 0.2372 0.3355 0.3355 0.3392 0.2626 0.2778 0.2778 0.2978 0.2874 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.87216157 Ewald energy TEWEN = 348825.32964502 -Hartree energ DENC = -398794.39570015 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.34623898 PAW double counting = 61210.39395988 -59588.86846185 entropy T*S EENTRO = 0.00085467 eigenvalues EBANDS = -2459.74211579 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.11278436 eV energy without entropy = -417.11363903 energy(sigma->0) = -417.11306925 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 137) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5304 total energy-change (2. order) :-0.2164970E-03 (-0.3416174E-06) number of electron 674.0000014 magnetization 0.1013477 augmentation part 200.1721049 magnetization 0.0891259 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.314147 electrons x Angstroem Tr[quadrupol] -14399.591744 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002887 eV added-field ion interaction -17.871480 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27969E-01 rms(broyden)= 0.27969E-01 rms(prec ) = 0.31100E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7594 2.9495 2.3832 2.3832 1.8435 1.8435 1.4456 1.2663 1.2160 1.2160 1.1635 1.0925 1.0010 0.9065 0.9065 0.7978 0.0101 0.7210 0.6907 0.6554 0.5810 0.5810 0.0751 0.5324 0.4917 0.4382 0.1728 0.1728 0.1787 0.2013 0.2013 0.3904 0.3904 0.3728 0.2354 0.3398 0.3341 0.2620 0.3062 0.3020 0.2779 0.2779 0.2863 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.77781558 Ewald energy TEWEN = 348825.32964502 -Hartree energ DENC = -398794.51376751 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.34537339 PAW double counting = 61210.34147016 -59588.81612042 entropy T*S EENTRO = 0.00086107 eigenvalues EBANDS = -2460.52891146 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.11300086 eV energy without entropy = -417.11386193 energy(sigma->0) = -417.11328788 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 138) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5829 total energy-change (2. order) :-0.1645212E-03 (-0.6327122E-06) number of electron 674.0000014 magnetization 0.1017844 augmentation part 200.1718145 magnetization 0.0892802 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.315313 electrons x Angstroem Tr[quadrupol] -14399.609059 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002909 eV added-field ion interaction -17.937810 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27622E-01 rms(broyden)= 0.27622E-01 rms(prec ) = 0.30722E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7834 3.3452 2.5833 2.5833 1.8985 1.8289 1.5949 1.4410 1.2546 1.1615 1.1615 1.1118 0.9978 0.9122 0.9122 0.0039 0.8082 0.7604 0.7317 0.6820 0.5861 0.5678 0.5678 0.0808 0.5307 0.4690 0.4380 0.1980 0.1980 0.1722 0.1797 0.1749 0.3851 0.3851 0.3707 0.2357 0.3399 0.3319 0.2625 0.2771 0.2771 0.2864 0.3001 0.3001 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.71146386 Ewald energy TEWEN = 348825.32964502 -Hartree energ DENC = -398794.89988412 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.34432573 PAW double counting = 61210.20750626 -59588.68241392 entropy T*S EENTRO = 0.00085558 eigenvalues EBANDS = -2460.07529710 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.11316538 eV energy without entropy = -417.11402095 energy(sigma->0) = -417.11345057 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 139) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4228 total energy-change (2. order) :-0.3494818E-04 (-0.2288402E-06) number of electron 674.0000014 magnetization 0.1017542 augmentation part 200.1716343 magnetization 0.0888536 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.316002 electrons x Angstroem Tr[quadrupol] -14399.618680 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002921 eV added-field ion interaction -17.977010 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27420E-01 rms(broyden)= 0.27420E-01 rms(prec ) = 0.30499E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8021 4.1311 2.6430 2.6430 1.9988 1.8215 1.6561 1.4502 1.2436 1.1561 1.1474 1.1474 0.9754 0.9447 0.9447 0.8577 0.0008 0.7853 0.7313 0.6765 0.0814 0.6229 0.5830 0.5830 0.5223 0.5223 0.4468 0.1723 0.1792 0.1749 0.1949 0.2002 0.3985 0.3985 0.2182 0.3730 0.3386 0.3386 0.2584 0.3022 0.3022 0.2959 0.2689 0.2834 0.2769 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.67225135 Ewald energy TEWEN = 348825.32964502 -Hartree energ DENC = -398795.12117405 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.34391769 PAW double counting = 61210.13479306 -59588.60970403 entropy T*S EENTRO = 0.00085682 eigenvalues EBANDS = -2459.81441950 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.11320032 eV energy without entropy = -417.11405714 energy(sigma->0) = -417.11348593 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 140) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2612 total energy-change (2. order) :-0.4719404E-06 (-0.1248741E-07) number of electron 674.0000014 magnetization 0.1017542 augmentation part 200.1716343 magnetization 0.0888536 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.315883 electrons x Angstroem Tr[quadrupol] -14399.617049 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002919 eV added-field ion interaction -17.970234 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.67902899 Ewald energy TEWEN = 348825.32964502 -Hartree energ DENC = -398795.08314385 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.34397690 PAW double counting = 61210.14423972 -59588.61914768 entropy T*S EENTRO = 0.00085657 eigenvalues EBANDS = -2459.85928978 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.11320080 eV energy without entropy = -417.11405736 energy(sigma->0) = -417.11348632 -------------------------------------------------------------------------------------------------------- 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 -73.7000 2 -73.7009 3 -73.7039 4 -73.6903 5 -73.6874 6 -73.6733 7 -73.6913 8 -73.6860 9 -73.6783 10 -73.6875 11 -73.6910 12 -73.6920 13 -73.6769 14 -73.6863 15 -73.6888 16 -73.6613 17 -74.2517 18 -74.2456 19 -74.2665 20 -74.2652 21 -74.2511 22 -74.2639 23 -74.2482 24 -74.2297 25 -74.2469 26 -74.2535 27 -74.2556 28 -74.2280 29 -74.2601 30 -74.2533 31 -74.2220 32 -74.2553 33 -74.2937 34 -74.2851 35 -74.3017 36 -74.2816 37 -74.2722 38 -74.2811 39 -74.2789 40 -74.2723 41 -74.2724 42 -74.2882 43 -74.2793 44 -74.2762 45 -74.2700 46 -74.2808 47 -74.2717 48 -74.2653 49 -73.8532 50 -73.7348 51 -74.0842 52 -73.7436 53 -73.7343 54 -73.7672 55 -73.7373 56 -73.7813 57 -73.7432 58 -73.7456 59 -73.7613 60 -73.7717 61 -73.7774 62 -73.7539 63 -73.7835 64 -73.7749 65 -40.2816 66 -39.8545 67 -39.3961 68 -40.5235 69 -77.2601 70 -76.8188 71 -76.1131 72 -76.7360 73 -94.9799 E-fermi : -0.0868 XC(G=0): -5.1531 alpha+bet : -5.4105 Fermi energy: -0.0868252537 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.1539 1.00000 2 -21.5704 1.00000 3 -20.9248 1.00000 4 -20.0264 1.00000 5 -10.9656 1.00000 6 -9.7063 1.00000 7 -9.3869 1.00000 8 -9.0054 1.00000 9 -8.2931 1.00000 10 -7.8967 1.00000 11 -7.8678 1.00000 12 -7.8648 1.00000 13 -7.8633 1.00000 14 -7.8587 1.00000 15 -7.8571 1.00000 16 -7.2411 1.00000 17 -7.1419 1.00000 18 -6.9783 1.00000 19 -6.9423 1.00000 20 -6.9358 1.00000 21 -6.9008 1.00000 22 -6.8044 1.00000 23 -6.7994 1.00000 24 -6.7950 1.00000 25 -6.7935 1.00000 26 -6.7350 1.00000 27 -6.7293 1.00000 28 -6.7283 1.00000 29 -6.7242 1.00000 30 -6.7227 1.00000 31 -6.6374 1.00000 32 -6.5487 1.00000 33 -6.4808 1.00000 34 -6.3395 1.00000 35 -6.3317 1.00000 36 -6.3272 1.00000 37 -6.0567 1.00000 38 -6.0466 1.00000 39 -6.0430 1.00000 40 -6.0380 1.00000 41 -6.0357 1.00000 42 -6.0319 1.00000 43 -6.0248 1.00000 44 -6.0186 1.00000 45 -6.0084 1.00000 46 -6.0072 1.00000 47 -6.0030 1.00000 48 -6.0025 1.00000 49 -5.9979 1.00000 50 -5.9958 1.00000 51 -5.9917 1.00000 52 -5.8854 1.00000 53 -5.8632 1.00000 54 -5.8615 1.00000 55 -5.8559 1.00000 56 -5.8546 1.00000 57 -5.8533 1.00000 58 -5.8530 1.00000 59 -5.8516 1.00000 60 -5.8501 1.00000 61 -5.6743 1.00000 62 -5.6488 1.00000 63 -5.6450 1.00000 64 -5.6412 1.00000 65 -5.6387 1.00000 66 -5.6292 1.00000 67 -5.5421 1.00000 68 -5.5320 1.00000 69 -5.5271 1.00000 70 -5.5233 1.00000 71 -5.5199 1.00000 72 -5.5171 1.00000 73 -5.3972 1.00000 74 -5.1794 1.00000 75 -5.1736 1.00000 76 -5.1707 1.00000 77 -5.1672 1.00000 78 -5.1641 1.00000 79 -5.1599 1.00000 80 -5.0500 1.00000 81 -5.0332 1.00000 82 -5.0261 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-.354E+01 0.434E-01 0.129E+00 0.776E-01 ----------------------------------------------------------------------------------------------- -.239E+02 0.244E+02 -.190E+02 0.284E-12 -.171E-12 0.887E-11 0.239E+02 -.240E+02 0.647E+01 -.518E-01 -.420E+00 0.126E+02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.08724 6.40307 29.01481 0.000745 0.002229 0.236833 9.70239 8.80149 29.01451 -0.000639 -0.000901 0.229231 8.31768 6.40297 29.01541 0.001714 0.006152 0.235043 6.93052 8.80281 29.00957 -0.004952 0.004841 0.227420 12.47220 4.00055 29.01544 0.023630 0.007046 0.274768 11.08413 1.59953 29.00878 0.042398 0.029603 0.252487 9.70217 4.00106 29.00977 0.006042 -0.006685 0.238127 2.77129 1.60076 29.01507 0.012489 0.021308 0.262355 15.24564 8.80650 29.01046 -0.000544 -0.035596 0.245355 13.85941 6.40495 29.01564 0.000747 -0.030380 0.279916 12.47446 8.80302 29.01001 0.004276 0.000757 0.245406 5.54529 6.40440 29.01635 -0.006432 -0.017925 0.265400 8.32010 1.59959 29.00921 -0.031141 0.020316 0.248310 6.93304 4.00114 29.01610 -0.023792 0.006799 0.256233 5.54696 1.59983 29.01557 -0.025725 0.017038 0.271560 4.15877 4.00184 29.01132 -0.010104 -0.000802 0.289112 12.47332 7.19687 2.29353 0.030934 0.028613 -0.431716 11.09136 4.80283 2.29212 -0.005857 -0.041457 -0.436007 9.70306 7.20014 2.30260 0.006976 0.006667 -0.471655 2.78207 4.79302 2.31516 -0.096545 0.085900 -0.582448 11.08503 9.60108 2.29246 0.035251 0.006638 -0.431307 4.15511 2.40982 2.31137 0.047910 -0.121118 -0.558763 2.77687 0.00091 2.29032 -0.026504 0.005404 -0.428687 1.40390 2.40901 2.30380 -0.112916 -0.061444 -0.509799 8.31787 4.80399 2.29083 -0.020212 -0.058699 -0.418262 6.93348 7.20098 2.29196 -0.038263 -0.006027 -0.401547 5.53474 4.79500 2.30793 0.127836 0.057859 -0.548173 4.15870 7.18663 2.29817 0.005859 0.095746 -0.462349 9.70662 2.39561 2.29196 -0.020340 0.076671 -0.407414 8.31977 0.00255 2.29229 -0.045672 -0.040014 -0.429658 6.91859 2.40555 2.29675 0.080865 -0.023275 -0.464107 11.08819 0.00321 2.29001 0.046770 -0.036628 -0.426039 5.53674 3.19935 4.53959 0.047160 -0.021152 0.241787 4.16170 5.58865 4.54691 0.013614 0.056525 0.249173 2.78610 3.20227 4.55263 -0.040477 -0.038428 0.257361 12.47557 5.59659 4.53053 -0.031360 0.015431 0.189787 6.93687 0.79782 4.52444 0.011274 -0.013049 0.124848 11.09393 7.99782 4.52709 0.000332 0.002005 0.143060 4.16085 0.79329 4.52814 -0.004982 -0.037913 0.171670 13.86577 7.99740 4.52384 0.002486 0.012600 0.112159 9.70444 5.59219 4.53045 -0.009085 -0.003332 0.157382 8.32173 3.19010 4.51967 -0.017730 0.014884 0.114594 6.93441 5.59836 4.52600 0.038308 0.018512 0.148282 11.09308 3.19331 4.52434 -0.016788 0.000190 0.133186 8.31579 7.99746 4.52873 -0.010216 -0.007336 0.141391 1.38708 0.79838 4.52296 -0.002624 -0.023363 0.130369 5.54303 7.99979 4.52221 0.009266 0.005227 0.096116 9.70539 0.79580 4.53362 0.002098 -0.009791 0.114471 6.95775 3.98833 6.78569 0.000539 -0.056938 -0.066796 5.55716 1.56832 6.81062 0.005342 -0.042429 0.025783 4.16419 3.98027 6.85607 -0.091845 0.026420 0.258102 8.32482 1.58594 6.82956 -0.005434 -0.030746 0.050501 5.55982 6.40425 6.81166 -0.036017 0.061561 0.017364 15.25066 8.79239 6.82127 -0.005041 -0.012692 0.051441 13.85450 6.40219 6.81605 -0.001244 0.017675 0.041635 12.47989 8.78775 6.81795 0.001992 0.006462 0.052556 2.76968 1.56953 6.81207 -0.011505 -0.012916 0.046395 12.45990 3.99073 6.81501 -0.024479 -0.001331 0.040453 11.08975 1.58690 6.82135 0.008749 0.006654 0.054936 9.70884 3.98880 6.82343 0.046930 0.003286 0.055456 9.70619 8.78278 6.81920 -0.003180 -0.000944 0.042241 8.32389 6.38979 6.83564 0.017630 0.026014 0.072562 6.93490 8.78795 6.81734 -0.001945 0.000907 0.046537 11.08856 6.39077 6.82176 -0.000077 -0.003018 0.040200 7.23466 3.35309 9.61579 -1.126912 1.843512 -0.350723 7.26531 4.95978 9.14347 -1.450422 -1.890100 0.853303 5.15591 4.13897 9.38070 -0.198905 -0.154757 -0.344891 3.77225 4.88857 9.33136 -0.370838 0.362127 0.038206 6.63407 4.19094 9.52583 3.201849 0.030085 -0.252111 4.17623 4.03299 9.12395 -0.073275 -0.238791 -0.047528 8.45925 4.55893 11.76143 -2.822409 -1.660515 1.658753 6.50139 5.75699 12.44106 -1.548594 0.253918 0.676148 7.05595 4.42745 12.39758 4.493014 1.496913 -2.235785 ----------------------------------------------------------------------------------- total drift: 0.013219 0.025471 -0.020775 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.7104245771 eV energy without entropy= -454.7112811423 energy(sigma->0) = -454.71071010 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.374 0.210 7.201 7.785 2 0.374 0.210 7.201 7.785 3 0.374 0.210 7.201 7.785 4 0.374 0.209 7.202 7.785 5 0.373 0.209 7.201 7.783 6 0.374 0.209 7.204 7.786 7 0.373 0.209 7.202 7.784 8 0.373 0.209 7.202 7.784 9 0.374 0.209 7.203 7.786 10 0.373 0.209 7.202 7.783 11 0.373 0.209 7.202 7.785 12 0.373 0.209 7.201 7.784 13 0.374 0.209 7.203 7.786 14 0.373 0.209 7.201 7.784 15 0.373 0.209 7.202 7.784 16 0.374 0.207 7.203 7.783 17 0.365 0.271 7.197 7.834 18 0.365 0.271 7.198 7.834 19 0.366 0.273 7.197 7.835 20 0.366 0.274 7.198 7.838 21 0.365 0.271 7.198 7.834 22 0.366 0.274 7.198 7.838 23 0.365 0.272 7.198 7.835 24 0.365 0.271 7.201 7.838 25 0.365 0.271 7.198 7.834 26 0.365 0.272 7.197 7.834 27 0.366 0.273 7.199 7.837 28 0.364 0.271 7.201 7.836 29 0.365 0.271 7.195 7.832 30 0.365 0.271 7.196 7.831 31 0.364 0.271 7.201 7.836 32 0.365 0.271 7.196 7.832 33 0.368 0.280 7.199 7.847 34 0.368 0.279 7.200 7.846 35 0.369 0.280 7.197 7.846 36 0.367 0.277 7.200 7.844 37 0.367 0.276 7.201 7.844 38 0.367 0.276 7.200 7.843 39 0.367 0.277 7.201 7.845 40 0.367 0.276 7.201 7.844 41 0.366 0.275 7.201 7.842 42 0.368 0.277 7.198 7.844 43 0.367 0.277 7.200 7.845 44 0.367 0.277 7.201 7.844 45 0.367 0.275 7.201 7.843 46 0.367 0.277 7.200 7.844 47 0.367 0.276 7.201 7.845 48 0.367 0.277 7.201 7.845 49 0.372 0.225 7.213 7.811 50 0.376 0.215 7.213 7.803 51 0.357 0.240 7.168 7.766 52 0.376 0.216 7.206 7.799 53 0.376 0.216 7.215 7.806 54 0.376 0.216 7.202 7.795 55 0.376 0.216 7.212 7.804 56 0.377 0.218 7.201 7.795 57 0.375 0.213 7.210 7.798 58 0.375 0.214 7.210 7.799 59 0.376 0.216 7.203 7.795 60 0.376 0.218 7.203 7.798 61 0.377 0.217 7.201 7.795 62 0.377 0.218 7.205 7.801 63 0.377 0.218 7.201 7.795 64 0.377 0.217 7.201 7.795 65 1.085 0.531 0.297 1.913 66 1.037 0.511 0.274 1.822 67 1.138 0.794 0.346 2.279 68 1.186 0.641 0.359 2.186 69 0.147 0.634 0.000 0.782 70 0.147 0.640 0.000 0.787 71 0.156 0.611 0.000 0.767 72 0.155 0.622 0.000 0.777 73 0.523 0.690 0.090 1.302 -------------------------------------------------- tot 29.27 21.29 462.23 512.79 magnetization (x) # of ion s p d tot ------------------------------------------ 1 0.000 -0.000 0.000 0.000 2 0.000 -0.000 0.000 0.000 3 0.000 -0.000 0.000 0.000 4 -0.000 -0.000 0.000 0.000 5 0.000 -0.000 0.000 0.000 6 0.000 -0.000 0.000 0.000 7 -0.000 -0.000 0.000 0.000 8 -0.000 -0.000 0.000 0.000 9 0.000 -0.000 0.000 0.000 10 0.000 -0.000 0.000 0.000 11 -0.000 -0.000 0.000 0.000 12 0.000 -0.000 0.000 0.000 13 0.000 -0.000 0.000 0.000 14 0.000 -0.000 0.000 0.000 15 0.000 -0.000 0.000 0.000 16 -0.000 -0.000 0.000 0.000 17 0.000 -0.000 0.000 0.000 18 -0.000 -0.000 0.000 0.000 19 0.000 -0.000 0.001 0.001 20 -0.000 -0.000 0.000 0.000 21 -0.000 -0.000 0.000 0.000 22 -0.000 -0.000 0.000 0.000 23 -0.000 -0.000 0.000 0.000 24 -0.000 -0.000 0.000 0.000 25 -0.000 -0.000 0.000 0.000 26 -0.000 -0.000 0.000 0.000 27 0.000 -0.000 0.000 0.000 28 -0.000 -0.000 0.000 0.000 29 -0.000 -0.000 0.000 0.000 30 -0.000 -0.000 0.000 0.000 31 0.000 -0.000 0.000 0.000 32 -0.000 -0.000 0.000 0.000 33 -0.000 -0.000 0.000 0.000 34 -0.000 -0.000 0.000 0.000 35 -0.000 -0.000 0.000 0.000 36 -0.000 -0.000 0.000 0.000 37 0.000 -0.000 0.000 0.000 38 0.000 -0.000 0.001 0.001 39 -0.000 -0.000 0.000 0.000 40 0.000 -0.000 0.000 0.000 41 0.000 -0.000 0.001 0.001 42 -0.000 -0.000 0.000 0.000 43 -0.000 -0.000 0.000 0.000 44 0.000 -0.000 0.000 0.000 45 0.000 -0.000 0.000 0.000 46 0.000 -0.000 0.000 0.000 47 0.000 -0.000 0.000 0.000 48 -0.000 -0.000 -0.000 -0.000 49 -0.000 0.000 -0.000 -0.000 50 0.000 0.000 0.000 0.000 51 0.000 0.000 0.000 0.000 52 0.000 0.000 0.000 0.000 53 0.000 0.000 0.000 0.000 54 0.000 0.000 0.000 0.000 55 0.000 0.000 0.000 0.000 56 0.000 0.000 0.000 0.000 57 0.000 0.000 0.000 0.000 58 0.000 0.000 0.000 0.000 59 0.000 0.000 0.000 0.000 60 0.000 0.000 0.000 0.000 61 0.000 0.000 0.000 0.000 62 0.000 0.000 0.000 0.000 63 0.000 0.000 0.000 0.000 64 0.000 0.000 0.000 0.000 65 0.000 -0.000 -0.000 -0.000 66 -0.000 -0.000 -0.000 -0.000 67 0.000 -0.000 0.000 0.000 68 0.000 0.000 0.000 0.000 69 0.000 -0.000 -0.000 -0.000 70 0.000 0.000 0.000 0.000 71 0.000 -0.000 -0.000 -0.000 72 0.000 0.000 -0.000 0.000 73 0.000 0.001 0.000 0.001 -------------------------------------------------- tot 0.00 0.00 0.02 0.02 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): 14563.928 User time (sec): 11642.993 System time (sec): 2920.934 Elapsed time (sec): 14569.412 Maximum memory used (kb): 215740. Average memory used (kb): N/A Minor page faults: 326126 Major page faults: 0 Voluntary context switches: 6331