vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/ build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.16 11:30:06 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 0.663 0.664 0.001- 11 2.77 10 2.77 3 2.77 2 2.77 7 2.77 5 2.77 17 2.77 18 2.77 19 2.77 2 0.413 0.914 0.001- 4 2.77 3 2.77 1 2.77 11 2.77 8 2.77 15 2.77 21 2.77 23 2.77 19 2.77 3 0.413 0.664 0.001- 2 2.77 1 2.77 7 2.77 14 2.77 12 2.77 4 2.77 19 2.77 25 2.77 26 2.77 4 0.163 0.914 0.001- 8 2.77 2 2.77 6 2.77 9 2.77 3 2.77 12 2.77 23 2.77 32 2.77 26 2.77 5 0.913 0.414 0.001- 6 2.77 8 2.77 7 2.77 16 2.77 1 2.77 10 2.77 18 2.77 24 2.77 20 2.77 6 0.913 0.164 0.001- 9 2.77 5 2.77 8 2.77 13 2.77 4 2.77 7 2.77 29 2.77 32 2.77 24 2.77 7 0.663 0.414 0.001- 5 2.77 14 2.77 3 2.77 6 2.77 1 2.77 13 2.77 18 2.77 29 2.77 25 2.77 8 0.163 0.164 0.001- 4 2.77 6 2.77 5 2.77 2 2.77 16 2.77 15 2.77 23 2.77 24 2.77 22 2.77 9 0.913 0.914 0.001- 13 2.77 6 2.77 11 2.77 4 2.77 12 2.77 10 2.77 32 2.77 30 2.77 28 2.77 10 0.913 0.664 0.001- 11 2.77 1 2.77 12 2.77 9 2.77 16 2.77 5 2.77 28 2.77 17 2.77 20 2.77 11 0.663 0.914 0.001- 10 2.77 1 2.77 15 2.77 13 2.77 2 2.77 9 2.77 30 2.77 21 2.77 17 2.77 12 0.163 0.664 0.001- 10 2.77 16 2.77 9 2.77 3 2.77 14 2.77 4 2.77 26 2.77 28 2.77 27 2.77 13 0.663 0.164 0.001- 9 2.77 6 2.77 11 2.77 15 2.77 14 2.77 7 2.77 29 2.77 30 2.77 31 2.77 14 0.413 0.414 0.001- 7 2.77 3 2.77 15 2.77 13 2.77 12 2.77 16 2.77 25 2.77 31 2.77 27 2.77 15 0.413 0.164 0.001- 11 2.77 13 2.77 14 2.77 2 2.77 16 2.77 8 2.77 31 2.77 21 2.77 22 2.77 16 0.163 0.414 0.001- 12 2.77 5 2.77 15 2.77 8 2.77 10 2.77 14 2.77 22 2.77 27 2.77 20 2.77 17 0.746 0.747 0.079- 40 2.76 38 2.76 36 2.77 18 2.77 19 2.77 28 2.77 20 2.77 21 2.77 30 2.77 1 2.77 10 2.77 11 2.77 18 0.746 0.497 0.079- 36 2.76 41 2.77 44 2.77 17 2.77 24 2.77 19 2.77 29 2.77 25 2.77 20 2.77 7 2.77 5 2.77 1 2.77 19 0.496 0.747 0.079- 38 2.77 45 2.77 21 2.77 17 2.77 18 2.77 23 2.77 25 2.77 26 2.77 3 2.77 1 2.77 2 2.77 41 2.77 20 0.996 0.497 0.079- 36 2.77 27 2.77 28 2.77 22 2.77 24 2.77 17 2.77 18 2.77 16 2.77 5 2.77 10 2.77 35 2.78 34 2.78 21 0.496 0.997 0.079- 39 2.76 37 2.77 38 2.77 23 2.77 19 2.77 30 2.77 17 2.77 31 2.77 22 2.77 2 2.77 15 2.77 11 2.77 22 0.246 0.247 0.079- 39 2.77 27 2.77 24 2.77 20 2.77 31 2.77 23 2.77 21 2.77 16 2.77 8 2.77 15 2.77 35 2.77 33 2.78 23 0.246 0.997 0.079- 46 2.76 39 2.76 45 2.77 21 2.77 19 2.77 24 2.77 32 2.77 26 2.77 22 2.77 4 2.77 2 2.77 8 2.77 24 0.996 0.247 0.079- 44 2.76 46 2.77 22 2.77 20 2.77 18 2.77 23 2.77 29 2.77 32 2.77 5 2.77 8 2.77 6 2.77 35 2.78 25 0.496 0.497 0.079- 41 2.77 42 2.77 26 2.77 31 2.77 19 2.77 27 2.77 29 2.77 18 2.77 14 2.77 3 2.77 7 2.77 43 2.77 26 0.246 0.747 0.079- 45 2.76 47 2.77 25 2.77 32 2.77 28 2.77 27 2.77 19 2.77 23 2.77 12 2.77 3 2.77 4 2.77 43 2.78 27 0.246 0.497 0.079- 20 2.77 28 2.77 22 2.77 31 2.77 26 2.77 25 2.77 16 2.77 12 2.77 14 2.77 43 2.77 34 2.78 33 2.78 28 0.996 0.747 0.079- 40 2.76 47 2.77 20 2.77 27 2.77 26 2.77 17 2.77 32 2.77 30 2.77 10 2.77 12 2.77 9 2.77 34 2.79 29 0.746 0.247 0.079- 42 2.76 44 2.76 48 2.77 30 2.77 18 2.77 25 2.77 32 2.77 31 2.77 24 2.77 13 2.77 6 2.77 7 2.77 30 0.746 0.997 0.079- 37 2.76 40 2.77 48 2.77 32 2.77 29 2.77 21 2.77 17 2.77 31 2.77 28 2.77 11 2.77 9 2.77 13 2.77 31 0.496 0.247 0.079- 42 2.76 37 2.77 22 2.77 27 2.77 25 2.77 21 2.77 29 2.77 30 2.77 15 2.77 14 2.77 13 2.77 33 2.78 32 0.996 0.997 0.079- 46 2.76 48 2.77 26 2.77 30 2.77 23 2.77 28 2.77 29 2.77 24 2.77 9 2.77 4 2.77 6 2.77 47 2.77 33 0.329 0.330 0.157- 35 2.76 34 2.76 43 2.77 39 2.77 37 2.78 22 2.78 42 2.78 31 2.78 27 2.78 49 2.79 50 2.80 51 2.82 34 0.080 0.580 0.158- 33 2.76 35 2.76 43 2.77 47 2.77 40 2.78 36 2.78 27 2.78 20 2.78 28 2.79 55 2.79 53 2.80 51 2.82 35 0.080 0.330 0.157- 33 2.76 34 2.76 36 2.77 39 2.77 22 2.77 44 2.78 46 2.78 20 2.78 24 2.78 58 2.80 57 2.80 51 2.81 36 0.830 0.580 0.157- 18 2.76 20 2.77 41 2.77 17 2.77 38 2.77 35 2.77 44 2.77 40 2.78 34 2.78 55 2.79 58 2.81 64 2.81 37 0.580 0.080 0.157- 30 2.76 21 2.77 31 2.77 42 2.77 48 2.77 40 2.77 38 2.78 39 2.78 33 2.78 50 2.79 52 2.81 56 2.81 38 0.580 0.830 0.157- 17 2.76 19 2.77 36 2.77 21 2.77 39 2.77 40 2.77 45 2.77 41 2.77 37 2.78 56 2.80 61 2.80 64 2.81 39 0.330 0.080 0.157- 23 2.76 21 2.76 45 2.77 22 2.77 38 2.77 35 2.77 46 2.77 33 2.77 37 2.78 50 2.80 57 2.80 61 2.81 40 0.830 0.830 0.157- 28 2.76 17 2.76 30 2.77 47 2.77 37 2.77 38 2.77 48 2.77 36 2.78 34 2.78 55 2.80 54 2.80 56 2.81 41 0.580 0.580 0.157- 25 2.77 18 2.77 42 2.77 36 2.77 43 2.77 44 2.77 19 2.77 45 2.77 38 2.77 62 2.80 64 2.81 60 2.81 42 0.580 0.330 0.157- 29 2.76 31 2.76 25 2.77 41 2.77 37 2.77 48 2.77 44 2.77 43 2.78 33 2.78 49 2.78 60 2.81 52 2.82 43 0.329 0.580 0.157- 34 2.77 45 2.77 47 2.77 41 2.77 27 2.77 33 2.77 25 2.77 26 2.78 42 2.78 49 2.80 53 2.80 62 2.81 44 0.830 0.330 0.157- 24 2.76 29 2.76 46 2.77 48 2.77 18 2.77 42 2.77 36 2.77 41 2.77 35 2.78 58 2.80 60 2.81 59 2.81 45 0.330 0.830 0.157- 26 2.76 19 2.77 43 2.77 39 2.77 23 2.77 47 2.77 38 2.77 41 2.77 46 2.77 63 2.80 61 2.80 62 2.82 46 0.079 0.080 0.157- 32 2.76 23 2.76 24 2.77 44 2.77 48 2.77 47 2.77 39 2.77 45 2.77 35 2.78 57 2.80 59 2.81 63 2.81 47 0.079 0.830 0.157- 28 2.77 26 2.77 40 2.77 43 2.77 34 2.77 48 2.77 45 2.77 32 2.77 46 2.77 54 2.80 53 2.80 63 2.81 48 0.830 0.080 0.157- 32 2.77 30 2.77 46 2.77 44 2.77 42 2.77 37 2.77 29 2.77 47 2.77 40 2.77 54 2.80 59 2.80 52 2.80 49 0.416 0.412 0.236- 60 2.76 52 2.76 62 2.78 42 2.78 50 2.79 33 2.79 43 2.80 51 2.80 53 2.80 50 0.415 0.161 0.236- 56 2.75 61 2.76 52 2.77 57 2.78 51 2.78 49 2.79 37 2.79 39 2.80 33 2.80 51 0.163 0.411 0.237- 57 2.77 58 2.78 50 2.78 55 2.80 49 2.80 53 2.80 35 2.81 33 2.82 34 2.82 52 0.664 0.162 0.236- 54 2.76 49 2.76 59 2.77 56 2.77 50 2.77 60 2.78 48 2.80 37 2.81 42 2.82 53 0.163 0.664 0.236- 68 2.75 63 2.76 54 2.77 62 2.78 55 2.79 34 2.80 51 2.80 49 2.80 43 2.80 47 2.80 54 0.912 0.913 0.236- 52 2.76 59 2.77 56 2.77 53 2.77 55 2.78 63 2.78 48 2.80 40 2.80 47 2.80 55 0.911 0.664 0.236- 56 2.75 64 2.76 54 2.78 58 2.78 36 2.79 53 2.79 34 2.79 51 2.80 40 2.80 56 0.663 0.912 0.236- 50 2.75 55 2.75 54 2.77 61 2.77 52 2.77 64 2.77 38 2.80 40 2.81 37 2.81 57 0.164 0.161 0.236- 63 2.75 59 2.77 61 2.77 51 2.77 50 2.78 58 2.79 46 2.80 39 2.80 35 2.80 58 0.912 0.412 0.236- 60 2.75 59 2.76 64 2.77 51 2.78 55 2.78 57 2.79 44 2.80 35 2.80 36 2.81 59 0.913 0.162 0.236- 58 2.76 57 2.77 54 2.77 60 2.77 52 2.77 63 2.77 48 2.80 46 2.81 44 2.81 60 0.664 0.412 0.236- 58 2.75 49 2.76 59 2.77 64 2.77 62 2.77 52 2.78 44 2.81 41 2.81 42 2.81 61 0.414 0.912 0.236- 62 2.76 50 2.76 64 2.77 57 2.77 63 2.77 56 2.77 38 2.80 45 2.80 39 2.81 62 0.414 0.663 0.237- 66 2.63 64 2.76 61 2.76 60 2.77 63 2.78 49 2.78 53 2.78 41 2.80 43 2.81 45 2.82 63 0.164 0.913 0.236- 57 2.75 53 2.76 61 2.77 59 2.77 62 2.78 54 2.78 45 2.80 47 2.81 46 2.81 64 0.663 0.663 0.236- 62 2.76 55 2.76 61 2.77 58 2.77 60 2.77 56 2.77 41 2.81 36 2.81 38 2.81 65 0.543 0.345 0.323- 66 1.93 66 0.426 0.544 0.316- 69 0.92 65 1.93 67 2.41 62 2.63 67 0.248 0.482 0.324- 70 0.89 68 1.38 66 2.41 68 0.115 0.594 0.322- 70 0.86 67 1.38 53 2.75 69 0.423 0.496 0.341- 66 0.92 70 0.162 0.507 0.315- 68 0.86 67 0.89 71 0.575 0.416 0.382- 72 0.316 0.537 0.394- 73 1.22 73 0.442 0.459 0.391- 72 1.22 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 : 3092.6661 direct lattice vectors reciprocal lattice vectors 11.086899270 0.000000000 0.000000000 0.090196544 -0.052074996 0.000000000 5.543449390 9.601536560 0.000000000 0.000000000 0.104149997 0.000000000 0.000000000 0.000000000 29.052411450 0.000000000 0.000000000 0.034420551 length of vectors 11.086899270 11.086899271 29.052411450 0.104149997 0.104149997 0.034420551 position of ions in fractional coordinates (direct lattice) 0.662617530 0.663929900 0.001237900 0.412617350 0.913928990 0.001237300 0.412618330 0.663929200 0.001238290 0.162617770 0.913930680 0.001236630 0.912617840 0.413927820 0.001237780 0.912617760 0.163928960 0.001237080 0.662618130 0.413929230 0.001237060 0.162616750 0.163928800 0.001237360 0.912617150 0.913930830 0.001237800 0.912616820 0.663930100 0.001237800 0.662617560 0.913928960 0.001237580 0.162617340 0.663929440 0.001237980 0.662619130 0.163928140 0.001237340 0.412618860 0.413928930 0.001238000 0.412618500 0.163928780 0.001238020 0.162617730 0.413929040 0.001237540 0.745950400 0.747257470 0.079150340 0.745950030 0.497259860 0.079149660 0.495950380 0.747259040 0.079151500 0.995954770 0.497259890 0.079153130 0.495949030 0.997258450 0.079150230 0.245947710 0.247264390 0.079152220 0.245951200 0.997259540 0.079149170 0.995953340 0.247264850 0.079152650 0.495946990 0.497260330 0.079150940 0.245949070 0.747258100 0.079151130 0.245946030 0.497258990 0.079153800 0.995953310 0.747251980 0.079151760 0.745949360 0.247259210 0.079149860 0.745949730 0.997259180 0.079150340 0.495943140 0.247262650 0.079151840 0.995950930 0.997255700 0.079150580 0.329181130 0.330231430 0.157347400 0.080055790 0.579674100 0.157520160 0.080016340 0.330348790 0.157355230 0.829553280 0.579806770 0.156829090 0.579851540 0.080107820 0.156770920 0.579728820 0.829856300 0.156853310 0.329644750 0.079749690 0.156821560 0.829649500 0.830083540 0.156732300 0.579697530 0.579682140 0.156904960 0.579862290 0.329864890 0.156724550 0.329416200 0.580263420 0.157150600 0.829866070 0.329684640 0.156776110 0.329545240 0.829908900 0.156860550 0.079315540 0.080091010 0.156701830 0.079496720 0.829875960 0.156912050 0.829671690 0.080114460 0.156892230 0.415722280 0.411591270 0.235672350 0.414744340 0.160545710 0.235909710 0.163298990 0.411320970 0.237256120 0.663899060 0.161947440 0.236351530 0.162761270 0.664261170 0.236381280 0.912427970 0.913423550 0.236046840 0.911195440 0.663654090 0.235854990 0.663247660 0.912460830 0.236160050 0.163568790 0.160940920 0.235957170 0.912072130 0.412438650 0.236049650 0.913432170 0.162416210 0.236263570 0.664150360 0.412328500 0.236409020 0.413671000 0.912009920 0.236188330 0.414478400 0.662821270 0.236501150 0.163624910 0.912949420 0.236087630 0.663171050 0.662528210 0.236283050 0.542822040 0.345355350 0.322928790 0.426031720 0.544357620 0.316164670 0.247899950 0.481768160 0.323804320 0.114624760 0.593919550 0.322374650 0.422792900 0.495790040 0.341417870 0.162063980 0.507485360 0.314736750 0.574872720 0.415879380 0.382355790 0.316010550 0.536615380 0.393976280 0.441947380 0.459149110 0.391276340 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 3 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.030065515 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420551 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716666 0.034716666 0.034420551 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 5 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 0.000000 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.030066 -0.017358 0.000000 2.000000 0.030066 0.017358 0.000000 2.000000 0.000000 0.034717 0.000000 2.000000 -0.030066 0.052075 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 73 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 995328 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123 dimension x,y,z NGX = 72 NGY = 72 NGZ = 192 dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384 support grid NGXF= 288 NGYF= 288 NGZF= 768 ions per type = 64 4 4 1 NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u. SYSTEM = 1 POSCAR = No title Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.1E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.1000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 195.08 1.00 16.00 32.07 Ionic Valenz ZVAL = 10.00 1.00 6.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.30 1.02 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 674.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 42.37 285.90 Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970586 Thomas-Fermi vector in A = 2.116472 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = T correct potential (dipole corrections) IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = PE GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run spin polarized calculation RMM-DIIS sequential band-by-band and variant of blocked Davidson during initial phase perform sub-space diagonalisation before iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 111 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086899270 0.000000000 0.000000000 0.090196544 -0.052074996 0.000000000 5.543449390 9.601536560 0.000000000 0.000000000 0.104149997 0.000000000 0.000000000 0.000000000 29.052411450 0.000000000 0.000000000 0.034420551 length of vectors 11.086899270 11.086899271 29.052411450 0.104149997 0.104149997 0.034420551 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 0.03471667 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) 0.66261753 0.66392990 0.00123790 0.41261735 0.91392899 0.00123730 0.41261833 0.66392920 0.00123829 0.16261777 0.91393068 0.00123663 0.91261784 0.41392782 0.00123778 0.91261776 0.16392896 0.00123708 0.66261813 0.41392923 0.00123706 0.16261675 0.16392880 0.00123736 0.91261715 0.91393083 0.00123780 0.91261682 0.66393010 0.00123780 0.66261756 0.91392896 0.00123758 0.16261734 0.66392944 0.00123798 0.66261913 0.16392814 0.00123734 0.41261886 0.41392893 0.00123800 0.41261850 0.16392878 0.00123802 0.16261773 0.41392904 0.00123754 0.74595040 0.74725747 0.07915034 0.74595003 0.49725986 0.07914966 0.49595038 0.74725904 0.07915150 0.99595477 0.49725989 0.07915313 0.49594903 0.99725845 0.07915023 0.24594771 0.24726439 0.07915222 0.24595120 0.99725954 0.07914917 0.99595334 0.24726485 0.07915265 0.49594699 0.49726033 0.07915094 0.24594907 0.74725810 0.07915113 0.24594603 0.49725899 0.07915380 0.99595331 0.74725198 0.07915176 0.74594936 0.24725921 0.07914986 0.74594973 0.99725918 0.07915034 0.49594314 0.24726265 0.07915184 0.99595093 0.99725570 0.07915058 0.32918113 0.33023143 0.15734740 0.08005579 0.57967410 0.15752016 0.08001634 0.33034879 0.15735523 0.82955328 0.57980677 0.15682909 0.57985154 0.08010782 0.15677092 0.57972882 0.82985630 0.15685331 0.32964475 0.07974969 0.15682156 0.82964950 0.83008354 0.15673230 0.57969753 0.57968214 0.15690496 0.57986229 0.32986489 0.15672455 0.32941620 0.58026342 0.15715060 0.82986607 0.32968464 0.15677611 0.32954524 0.82990890 0.15686055 0.07931554 0.08009101 0.15670183 0.07949672 0.82987596 0.15691205 0.82967169 0.08011446 0.15689223 0.41572228 0.41159127 0.23567235 0.41474434 0.16054571 0.23590971 0.16329899 0.41132097 0.23725612 0.66389906 0.16194744 0.23635153 0.16276127 0.66426117 0.23638128 0.91242797 0.91342355 0.23604684 0.91119544 0.66365409 0.23585499 0.66324766 0.91246083 0.23616005 0.16356879 0.16094092 0.23595717 0.91207213 0.41243865 0.23604965 0.91343217 0.16241621 0.23626357 0.66415036 0.41232850 0.23640902 0.41367100 0.91200992 0.23618833 0.41447840 0.66282127 0.23650115 0.16362491 0.91294942 0.23608763 0.66317105 0.66252821 0.23628305 0.54282204 0.34535535 0.32292879 0.42603172 0.54435762 0.31616467 0.24789995 0.48176816 0.32380432 0.11462476 0.59391955 0.32237465 0.42279290 0.49579004 0.34141787 0.16206398 0.50748536 0.31473675 0.57487272 0.41587938 0.38235579 0.31601055 0.53661538 0.39397628 0.44194738 0.45914911 0.39127634 position of ions in cartesian coordinates (Angst): 11.02683561 6.37474721 0.03596398 9.64096610 8.77512261 0.03594655 8.25511578 6.37474049 0.03597531 6.86925531 8.77513884 0.03592708 12.41268999 3.97434310 0.03596049 11.02683307 1.57396990 0.03594016 9.64097620 3.97435664 0.03593958 2.71164653 1.57396837 0.03594829 15.18442372 8.77514028 0.03596107 13.79855366 6.37474913 0.03596107 12.41269308 8.77512232 0.03595468 5.48338132 6.37474279 0.03596630 8.25511890 1.57396203 0.03594771 6.86925781 3.97435375 0.03596689 5.48339064 1.57396817 0.03596747 4.09752108 3.97435481 0.03595352 12.41266091 7.17481992 2.29950824 11.02680771 4.77445873 2.29948849 9.64094458 7.17483499 2.29954194 13.79858525 4.77445901 2.29958930 11.02678868 9.57521347 2.29950505 4.09749512 2.37411808 2.29956286 8.25509397 9.57522393 2.29947425 12.41273454 2.37412250 2.29957536 8.25505179 4.77446324 2.29952568 6.86920002 7.17482597 2.29953120 5.48330891 4.77445037 2.29960877 15.18438756 7.17476721 2.29954950 9.64093433 2.37406834 2.29949430 13.79852531 9.57522048 2.29950824 6.86915962 2.37410137 2.29955182 16.57024414 9.57518706 2.29951522 5.48021925 3.17072915 4.57132141 4.10096452 5.56576206 4.57634050 2.71840490 3.17185598 4.57154889 12.41130314 5.56703590 4.55626325 6.87282926 0.76915816 4.55457327 11.02766143 7.96789560 4.55696690 4.09682651 0.76571956 4.55604449 13.79976653 7.97007746 4.55345127 9.64048673 5.56583926 4.55846746 8.25746412 3.16720980 4.55322611 6.86886513 5.57142044 4.56560389 11.02823164 3.16547912 4.55472405 8.25419287 7.96840064 4.55717724 1.32334386 0.76899676 4.55256604 5.48174751 7.96808437 4.55867344 9.64259691 0.76922192 4.55809762 6.89070642 3.95190863 6.84685008 5.48820574 1.54148550 6.85374596 4.09061643 3.94931333 6.89286242 8.25832944 1.55494427 6.86658190 5.48681598 6.37792791 6.86744621 15.17951422 8.77026961 6.85772992 13.78126492 6.37209901 6.85215621 12.41154043 8.76102602 6.86101894 2.70563854 1.54528013 6.85512479 12.39838462 3.96004478 6.85781155 11.02747650 1.55944518 6.86402645 9.64909031 3.95898717 6.86825212 9.64200954 8.75669659 6.86184054 8.26959644 6.36410266 6.87092872 6.87498180 8.76571723 6.85891497 11.02520223 6.36128883 6.86459239 7.93267318 3.31594202 9.38186008 7.74098968 5.22666959 9.18534608 5.41909919 4.62571460 9.40729633 4.56319614 5.70254027 9.36576097 7.43584929 4.76034620 9.91901244 4.61000643 4.87263924 9.14386156 8.67896224 3.99308107 11.10835773 6.47827734 5.15233219 11.44596099 7.44509594 4.40853697 11.36752122 -------------------------------------------------------------------------------------------------------- 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 4661 (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 : 9024 total energy-change (2. order) : 0.4273047E+04 (-0.2542294E+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 239, dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem Tr[quadrupol] -14467.914422 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.004089 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65635997 Ewald energy TEWEN = 353819.03262191 -Hartree energ DENC = -404236.48052843 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.61002785 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00031905 eigenvalues EBANDS = 2445.42601363 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4273.04737099 eV energy without entropy = 4273.04705195 energy(sigma->0) = 4273.04726465 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11024 total energy-change (2. order) :-0.4363059E+04 (-0.3964436E+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 239, dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem Tr[quadrupol] -14467.914422 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.004089 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65635997 Ewald energy TEWEN = 353819.03262191 -Hartree energ DENC = -404236.48052843 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.61002785 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00044142 eigenvalues EBANDS = -1917.63319984 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.01172010 eV energy without entropy = -90.01216153 energy(sigma->0) = -90.01186725 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10304 total energy-change (2. order) :-0.3277813E+03 (-0.3057808E+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 239, dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem Tr[quadrupol] -14467.914422 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.004089 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65635997 Ewald energy TEWEN = 353819.03262191 -Hartree energ DENC = -404236.48052843 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.61002785 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01232174 eigenvalues EBANDS = -2245.42639087 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.79303081 eV energy without entropy = -417.80535256 energy(sigma->0) = -417.79713806 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10792 total energy-change (2. order) :-0.8487089E+01 (-0.8394508E+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 239, dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem Tr[quadrupol] -14467.914422 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.004089 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65635997 Ewald energy TEWEN = 353819.03262191 -Hartree energ DENC = -404236.48052843 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.61002785 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01384139 eigenvalues EBANDS = -2253.91499931 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.28011961 eV energy without entropy = -426.29396099 energy(sigma->0) = -426.28473340 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11216 total energy-change (2. order) :-0.2881327E+00 (-0.2873697E+00) number of electron 674.0000013 magnetization 69.8747148 augmentation part 188.6157665 magnetization 53.7258922 DIPCOR: dipole corrections for dipol direction 3 min pos 239, dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem Tr[quadrupol] -14467.914422 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.004089 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11570E+02 rms(broyden)= 0.11569E+02 rms(prec ) = 0.11637E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65635997 Ewald energy TEWEN = 353819.03262191 -Hartree energ DENC = -404236.48052843 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.61002785 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01397501 eigenvalues EBANDS = -2254.20326562 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.56825230 eV energy without entropy = -426.58222730 energy(sigma->0) = -426.57291063 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9691 total energy-change (2. order) : 0.4594293E+02 (-0.1071565E+02) number of electron 674.0000014 magnetization 67.0649247 augmentation part 200.2589360 magnetization 51.7433743 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 1.012541 electrons x Angstroem Tr[quadrupol] -14455.551740 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.029993 eV added-field ion interaction 14.700861 eV (added to PSCEN) Broyden mixing: rms(total) = 0.81694E+01 rms(broyden)= 0.81683E+01 rms(prec ) = 0.89541E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9227 0.9227 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.32313827 Ewald energy TEWEN = 353819.03262191 -Hartree energ DENC = -403427.94355114 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 383.03826531 PAW double counting = 53340.96206974 -51633.58663616 entropy T*S EENTRO = -0.01176703 eigenvalues EBANDS = -2949.39009483 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.62532061 eV energy without entropy = -380.61355358 energy(sigma->0) = -380.62139827 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13010 total energy-change (2. order) :-0.7619977E+03 (-0.8477954E+02) number of electron 674.0000012 magnetization 65.3244186 augmentation part 177.4589113 magnetization 55.3844352 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -9.394067 electrons x Angstroem Tr[quadrupol] -14460.950468 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -2.581697 eV added-field ion interaction -444.701083 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17715E+02 rms(broyden)= 0.17715E+02 rms(prec ) = 0.24314E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5996 1.0740 0.1252 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 906.36949118 Ewald energy TEWEN = 353819.03262191 -Hartree energ DENC = -404376.60252914 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.48293175 PAW double counting = 58253.78231812 -56577.94253723 entropy T*S EENTRO = 0.00608280 eigenvalues EBANDS = -2259.70202235 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1142.62300964 eV energy without entropy = -1142.62909244 energy(sigma->0) = -1142.62503724 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9955 total energy-change (2. order) : 0.6099919E+03 (-0.1520950E+02) number of electron 674.0000013 magnetization 62.3772089 augmentation part 192.4826828 magnetization 49.3387320 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.928354 electrons x Angstroem Tr[quadrupol] -14468.442123 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.025213 eV added-field ion interaction 32.867504 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10567E+02 rms(broyden)= 0.10567E+02 rms(prec ) = 0.11942E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6405 1.4524 0.2812 0.1880 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1386.49456150 Ewald energy TEWEN = 353819.03262191 -Hartree energ DENC = -404120.96542572 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.20747774 PAW double counting = 60946.85269816 -59297.72799128 entropy T*S EENTRO = 0.00101039 eigenvalues EBANDS = -2359.47673967 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -532.63115365 eV energy without entropy = -532.63216404 energy(sigma->0) = -532.63149045 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10138 total energy-change (2. order) : 0.6921013E+02 (-0.9114342E+01) number of electron 674.0000014 magnetization 59.8411330 augmentation part 198.3061839 magnetization 47.3213845 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -1.486289 electrons x Angstroem Tr[quadrupol] -14443.701212 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.064626 eV added-field ion interaction -43.751636 eV (added to PSCEN) Broyden mixing: rms(total) = 0.80537E+01 rms(broyden)= 0.80534E+01 rms(prec ) = 0.11337E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7300 1.7738 0.6540 0.3670 0.1250 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1309.83600895 Ewald energy TEWEN = 353819.03262191 -Hartree energ DENC = -403290.60346719 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 379.65693768 PAW double counting = 64890.16526464 -63273.98134299 entropy T*S EENTRO = -0.01988143 eigenvalues EBANDS = -3016.45780004 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -463.42102515 eV energy without entropy = -463.40114372 energy(sigma->0) = -463.41439801 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10380 total energy-change (2. order) : 0.7957335E+02 (-0.5755709E+01) number of electron 674.0000014 magnetization 58.4594660 augmentation part 198.7472570 magnetization 44.4450712 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -3.835318 electrons x Angstroem Tr[quadrupol] -14492.582828 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.430329 eV added-field ion interaction -170.115100 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43144E+01 rms(broyden)= 0.43143E+01 rms(prec ) = 0.62511E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6860 1.7478 0.6277 0.6277 0.2975 0.1295 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1183.10684206 Ewald energy TEWEN = 353819.03262191 -Hartree energ DENC = -404392.66223057 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 380.48206630 PAW double counting = 66008.18363938 -64387.05833182 entropy T*S EENTRO = -0.02293999 eigenvalues EBANDS = -1713.85997830 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.84767771 eV energy without entropy = -383.82473772 energy(sigma->0) = -383.84003104 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10363 total energy-change (2. order) : 0.2388386E+02 (-0.2267669E+01) number of electron 674.0000014 magnetization 56.6640517 augmentation part 200.6800444 magnetization 40.2344021 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -2.835767 electrons x Angstroem Tr[quadrupol] -14497.038055 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.235255 eV added-field ion interaction -142.701811 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32395E+01 rms(broyden)= 0.32389E+01 rms(prec ) = 0.34998E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6993 2.1200 0.5945 0.5945 0.5012 0.1295 0.2562 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1210.71520459 Ewald energy TEWEN = 353819.03262191 -Hartree energ DENC = -404371.91534969 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 384.04962007 PAW double counting = 66234.28718549 -64612.10905496 entropy T*S EENTRO = 0.01621694 eigenvalues EBANDS = -1742.99089865 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -359.96382097 eV energy without entropy = -359.98003791 energy(sigma->0) = -359.96922662 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10220 total energy-change (2. order) :-0.1244008E+01 (-0.8014459E+00) number of electron 674.0000014 magnetization 55.6303288 augmentation part 201.9176276 magnetization 37.6913939 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -1.215659 electrons x Angstroem Tr[quadrupol] -14492.263259 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.043234 eV added-field ion interaction -61.174510 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31183E+01 rms(broyden)= 0.31179E+01 rms(prec ) = 0.40468E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6468 2.1465 0.5898 0.4927 0.4927 0.1291 0.3385 0.3385 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1292.43452725 Ewald energy TEWEN = 353819.03262191 -Hartree energ DENC = -404218.43554849 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 382.29748806 PAW double counting = 67343.11732939 -65729.45782557 entropy T*S EENTRO = 0.00732638 eigenvalues EBANDS = -1969.15438158 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -361.20782932 eV energy without entropy = -361.21515570 energy(sigma->0) = -361.21027145 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10234 total energy-change (2. order) :-0.3586712E-01 (-0.3585967E+00) number of electron 674.0000014 magnetization 54.7855862 augmentation part 201.4542347 magnetization 38.4594437 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.813486 electrons x Angstroem Tr[quadrupol] -14487.661295 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.019360 eV added-field ion interaction -31.227846 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20304E+01 rms(broyden)= 0.20303E+01 rms(prec ) = 0.24568E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6369 2.0870 0.6310 0.6310 0.4986 0.4986 0.1292 0.3414 0.2785 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1322.40506527 Ewald energy TEWEN = 353819.03262191 -Hartree energ DENC = -404148.31957103 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 378.33009993 PAW double counting = 67446.74190729 -65834.44357861 entropy T*S EENTRO = -0.00921216 eigenvalues EBANDS = -2063.93166235 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -361.24369645 eV energy without entropy = -361.23448428 energy(sigma->0) = -361.24062572 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10202 total energy-change (2. order) :-0.7264619E+00 (-0.1405022E+00) number of electron 674.0000014 magnetization 53.5786267 augmentation part 201.2302529 magnetization 37.0107677 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.482978 electrons x Angstroem Tr[quadrupol] -14483.085032 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006824 eV added-field ion interaction -15.658364 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16224E+01 rms(broyden)= 0.16223E+01 rms(prec ) = 0.19374E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6506 2.0487 0.7861 0.7861 0.5693 0.5693 0.1292 0.3920 0.2872 0.2872 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.98708304 Ewald energy TEWEN = 353819.03262191 -Hartree energ DENC = -404076.58241688 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.57923609 PAW double counting = 67162.28424387 -65547.86385843 entropy T*S EENTRO = -0.00237641 eigenvalues EBANDS = -2152.35532484 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -361.97015834 eV energy without entropy = -361.96778192 energy(sigma->0) = -361.96936620 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10347 total energy-change (2. order) :-0.1976002E+01 (-0.1077263E+00) number of electron 674.0000014 magnetization 51.5433065 augmentation part 201.0799437 magnetization 35.2202044 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.135702 electrons x Angstroem Tr[quadrupol] -14477.172616 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000539 eV added-field ion interaction -4.804409 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12391E+01 rms(broyden)= 0.12391E+01 rms(prec ) = 0.13810E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6717 2.0485 1.0463 1.0463 0.5447 0.5447 0.1292 0.4275 0.3991 0.2975 0.2332 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.84732325 Ewald energy TEWEN = 353819.03262191 -Hartree energ DENC = -403969.60871967 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.97183774 PAW double counting = 66995.60843700 -65379.81042851 entropy T*S EENTRO = 0.00347870 eigenvalues EBANDS = -2270.94134442 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -363.94616069 eV energy without entropy = -363.94963939 energy(sigma->0) = -363.94732026 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11037 total energy-change (2. order) :-0.5616958E+01 (-0.1686345E+00) number of electron 674.0000014 magnetization 49.4405577 augmentation part 201.0496817 magnetization 33.7583906 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.255903 electrons x Angstroem Tr[quadrupol] -14468.312866 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001916 eV added-field ion interaction 15.168151 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14301E+01 rms(broyden)= 0.14300E+01 rms(prec ) = 0.16349E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6743 1.9465 1.2215 1.2215 0.5548 0.5548 0.5057 0.5057 0.1292 0.2822 0.2822 0.2132 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.81850656 Ewald energy TEWEN = 353819.03262191 -Hartree energ DENC = -403814.70181697 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.63871798 PAW double counting = 66999.90852295 -65383.95621402 entropy T*S EENTRO = -0.01219274 eigenvalues EBANDS = -2447.24189808 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -369.56311909 eV energy without entropy = -369.55092636 energy(sigma->0) = -369.55905485 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11378 total energy-change (2. order) :-0.5653083E+01 (-0.1845460E+00) number of electron 674.0000014 magnetization 47.9732713 augmentation part 200.7603491 magnetization 32.6346654 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.402490 electrons x Angstroem Tr[quadrupol] -14463.628901 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004739 eV added-field ion interaction 28.660299 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17166E+01 rms(broyden)= 0.17165E+01 rms(prec ) = 0.21570E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6588 1.8750 1.1391 1.1391 0.6241 0.6241 0.6552 0.6552 0.1292 0.3072 0.3072 0.2541 0.1958 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1382.30783029 Ewald energy TEWEN = 353819.03262191 -Hartree energ DENC = -403735.12487478 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.54727839 PAW double counting = 66964.03828918 -65346.85542415 entropy T*S EENTRO = -0.00817101 eigenvalues EBANDS = -2544.10438522 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.21620207 eV energy without entropy = -375.20803107 energy(sigma->0) = -375.21347840 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10804 total energy-change (2. order) :-0.4209717E+00 (-0.1104569E+00) number of electron 674.0000014 magnetization 46.3792876 augmentation part 200.8423596 magnetization 30.3741234 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.531523 electrons x Angstroem Tr[quadrupol] -14463.937198 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008265 eV added-field ion interaction 36.262526 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11059E+01 rms(broyden)= 0.11056E+01 rms(prec ) = 0.13432E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6856 1.8705 1.8705 1.0730 0.6927 0.6927 0.5475 0.5475 0.4396 0.1292 0.3138 0.3138 0.2374 0.1850 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1389.90653188 Ewald energy TEWEN = 353819.03262191 -Hartree energ DENC = -403748.40708681 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.26268166 PAW double counting = 66901.91922903 -65282.76887165 entropy T*S EENTRO = -0.01118319 eigenvalues EBANDS = -2540.52172991 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.63717377 eV energy without entropy = -375.62599057 energy(sigma->0) = -375.63344604 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11547 total energy-change (2. order) :-0.3572080E+01 (-0.1564118E+00) number of electron 674.0000014 magnetization 44.4598098 augmentation part 200.7298553 magnetization 29.1450402 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.569296 electrons x Angstroem Tr[quadrupol] -14463.681073 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009481 eV added-field ion interaction 38.839538 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85763E+00 rms(broyden)= 0.85758E+00 rms(prec ) = 0.97624E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7118 2.0417 2.0417 1.1578 0.7687 0.7687 0.5380 0.5380 0.5954 0.1292 0.3543 0.2989 0.2989 0.2433 0.1904 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1392.48232759 Ewald energy TEWEN = 353819.03262191 -Hartree energ DENC = -403749.50840068 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.22066581 PAW double counting = 66753.54808525 -65132.90407340 entropy T*S EENTRO = -0.00609061 eigenvalues EBANDS = -2544.02502303 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.20925385 eV energy without entropy = -379.20316324 energy(sigma->0) = -379.20722365 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11200 total energy-change (2. order) :-0.1503218E+01 (-0.1159027E+00) number of electron 674.0000014 magnetization 42.6634554 augmentation part 200.7510028 magnetization 27.8642750 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.739525 electrons x Angstroem Tr[quadrupol] -14461.360671 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015999 eV added-field ion interaction 46.040306 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85824E+00 rms(broyden)= 0.85822E+00 rms(prec ) = 0.10092E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7128 2.0341 2.0341 1.1240 0.8829 0.8829 0.7308 0.5538 0.5538 0.1292 0.4042 0.3455 0.2964 0.2964 0.2352 0.1887 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1399.67657761 Ewald energy TEWEN = 353819.03262191 -Hartree energ DENC = -403714.95375032 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.28893521 PAW double counting = 66680.74597081 -65060.05028931 entropy T*S EENTRO = -0.00833578 eigenvalues EBANDS = -2586.39483508 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.71247162 eV energy without entropy = -380.70413585 energy(sigma->0) = -380.70969303 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11326 total energy-change (2. order) :-0.9246872E+00 (-0.1226048E+00) number of electron 674.0000014 magnetization 40.8406859 augmentation part 200.7091042 magnetization 26.5884726 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.781754 electrons x Angstroem Tr[quadrupol] -14460.635926 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017879 eV added-field ion interaction 46.336861 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89927E+00 rms(broyden)= 0.89926E+00 rms(prec ) = 0.10808E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7146 2.1364 2.1364 0.9431 0.9431 0.9003 0.9003 0.5699 0.5699 0.4694 0.4694 0.1292 0.3040 0.3040 0.2476 0.1890 0.2208 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1399.97125275 Ewald energy TEWEN = 353819.03262191 -Hartree energ DENC = -403714.47135639 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.67405121 PAW double counting = 66636.58129081 -65015.81181827 entropy T*S EENTRO = -0.00585500 eigenvalues EBANDS = -2587.55797916 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.63715881 eV energy without entropy = -381.63130382 energy(sigma->0) = -381.63520715 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11508 total energy-change (2. order) :-0.1236390E+01 (-0.6322885E-01) number of electron 674.0000014 magnetization 38.0394003 augmentation part 200.5615210 magnetization 24.3213234 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.664733 electrons x Angstroem Tr[quadrupol] -14461.741976 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012927 eV added-field ion interaction 37.417404 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76720E+00 rms(broyden)= 0.76719E+00 rms(prec ) = 0.91642E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7436 2.3910 2.3910 1.1133 1.1133 0.7873 0.7873 0.5766 0.5766 0.6925 0.5358 0.1292 0.3057 0.3057 0.3048 0.2385 0.1876 0.2053 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1391.05674841 Ewald energy TEWEN = 353819.03262191 -Hartree energ DENC = -403752.49971825 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 360.93713403 PAW double counting = 66556.56654685 -64935.10630257 entropy T*S EENTRO = -0.00968932 eigenvalues EBANDS = -2541.80152283 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.87354847 eV energy without entropy = -382.86385914 energy(sigma->0) = -382.87031869 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12438 total energy-change (2. order) :-0.2284334E+01 (-0.1135296E+00) number of electron 674.0000014 magnetization 37.9323910 augmentation part 200.0688104 magnetization 25.9090763 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.409816 electrons x Angstroem Tr[quadrupol] -14464.507178 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004913 eV added-field ion interaction 23.068269 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10044E+01 rms(broyden)= 0.10037E+01 rms(prec ) = 0.10696E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7144 2.3320 2.3320 1.1625 1.1625 0.7968 0.7968 0.5787 0.5787 0.7092 0.5691 0.3393 0.2898 0.2898 0.1292 0.2308 0.2145 0.1893 0.1584 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1376.71562648 Ewald energy TEWEN = 353819.03262191 -Hartree energ DENC = -403822.55593208 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.52982246 PAW double counting = 66413.92175492 -64791.30503602 entropy T*S EENTRO = -0.01546760 eigenvalues EBANDS = -2459.43190609 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.15788271 eV energy without entropy = -385.14241511 energy(sigma->0) = -385.15272684 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10250 total energy-change (2. order) :-0.5682117E+00 (-0.8130469E-02) number of electron 674.0000014 magnetization 34.7697358 augmentation part 200.1738777 magnetization 22.6012331 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.423991 electrons x Angstroem Tr[quadrupol] -14464.728365 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005259 eV added-field ion interaction 23.866192 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68769E+00 rms(broyden)= 0.68765E+00 rms(prec ) = 0.75095E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7633 2.8498 2.4321 1.3126 1.3126 0.8102 0.8102 0.7354 0.7354 0.5735 0.5735 0.3871 0.3871 0.1292 0.2872 0.2872 0.2549 0.2410 0.1873 0.1971 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1377.51320424 Ewald energy TEWEN = 353819.03262191 -Hartree energ DENC = -403822.47519792 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.02604685 PAW double counting = 66475.58742942 -64853.21010629 entropy T*S EENTRO = -0.01822814 eigenvalues EBANDS = -2460.13249775 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.72609437 eV energy without entropy = -385.70786623 energy(sigma->0) = -385.72001832 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13053 total energy-change (2. order) :-0.3771348E+01 (-0.7533827E-01) number of electron 674.0000014 magnetization 30.1051303 augmentation part 200.1213982 magnetization 18.9618074 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.240478 electrons x Angstroem Tr[quadrupol] -14465.511138 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001692 eV added-field ion interaction 13.536361 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76268E+00 rms(broyden)= 0.76267E+00 rms(prec ) = 0.93096E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8332 4.3993 2.1744 1.4483 1.4483 0.8155 0.8155 0.7850 0.7850 0.5705 0.5705 0.4723 0.4723 0.1292 0.3495 0.2834 0.2834 0.2389 0.2389 0.1870 0.1972 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.18694004 Ewald energy TEWEN = 353819.03262191 -Hartree energ DENC = -403838.22315191 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.28213226 PAW double counting = 66477.01584617 -64854.72997215 entropy T*S EENTRO = -0.02509421 eigenvalues EBANDS = -2434.98739828 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.49744285 eV energy without entropy = -389.47234865 energy(sigma->0) = -389.48907812 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13893 total energy-change (2. order) :-0.2880149E+01 (-0.1293415E+00) number of electron 674.0000014 magnetization 27.6352578 augmentation part 200.0322920 magnetization 18.2688580 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.001038 electrons x Angstroem Tr[quadrupol] -14467.992104 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.052248 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74526E+00 rms(broyden)= 0.74524E+00 rms(prec ) = 0.88645E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8357 4.8427 2.1342 1.5298 1.5298 0.8210 0.8210 0.8144 0.8144 0.5705 0.5705 0.4937 0.4937 0.3521 0.1292 0.2771 0.2771 0.2389 0.2389 0.2184 0.1873 0.1949 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.70451862 Ewald energy TEWEN = 353819.03262191 -Hartree energ DENC = -403881.74089110 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.29505779 PAW double counting = 66426.87840236 -64804.17061455 entropy T*S EENTRO = -0.02620460 eigenvalues EBANDS = -2379.30111604 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -392.37759229 eV energy without entropy = -392.35138769 energy(sigma->0) = -392.36885742 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12336 total energy-change (2. order) :-0.1744260E+01 (-0.3721233E-01) number of electron 674.0000014 magnetization 25.5081432 augmentation part 200.1828586 magnetization 16.8156396 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.060641 electrons x Angstroem Tr[quadrupol] -14469.332032 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000108 eV added-field ion interaction -5.222692 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55176E+00 rms(broyden)= 0.55144E+00 rms(prec ) = 0.63408E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8156 4.9217 2.1447 1.5689 1.5689 0.8198 0.8198 0.8137 0.8137 0.5708 0.5708 0.5134 0.5134 0.3477 0.1292 0.2665 0.2665 0.2592 0.2592 0.2249 0.1941 0.1877 0.1694 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.42947143 Ewald energy TEWEN = 353819.03262191 -Hartree energ DENC = -403901.79543624 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.87313140 PAW double counting = 66446.09616931 -64823.46336535 entropy T*S EENTRO = -0.02201312 eigenvalues EBANDS = -2354.22306509 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.12185244 eV energy without entropy = -394.09983932 energy(sigma->0) = -394.11451473 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11614 total energy-change (2. order) :-0.2055586E+01 (-0.2295734E-01) number of electron 674.0000014 magnetization 24.8173106 augmentation part 199.9749648 magnetization 17.4966072 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.241134 electrons x Angstroem Tr[quadrupol] -14471.184835 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001701 eV added-field ion interaction -11.414946 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63802E+00 rms(broyden)= 0.63783E+00 rms(prec ) = 0.73843E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7867 4.9122 2.1377 1.5590 1.5590 0.8208 0.8208 0.8213 0.8213 0.5712 0.5712 0.5157 0.5157 0.1248 0.3495 0.1292 0.2783 0.2783 0.2749 0.2444 0.2320 0.1956 0.1870 0.1749 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.23562426 Ewald energy TEWEN = 353819.03262191 -Hartree energ DENC = -403924.80229621 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.15761190 PAW double counting = 66421.52671046 -64798.94550980 entropy T*S EENTRO = -0.02770777 eigenvalues EBANDS = -2325.30512635 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.17743828 eV energy without entropy = -396.14973051 energy(sigma->0) = -396.16820236 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10610 total energy-change (2. order) :-0.3145359E+00 (-0.3306620E-02) number of electron 674.0000014 magnetization 25.2469339 augmentation part 199.9578560 magnetization 18.3205385 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.301633 electrons x Angstroem Tr[quadrupol] -14471.825070 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002662 eV added-field ion interaction -8.879132 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65792E+00 rms(broyden)= 0.65791E+00 rms(prec ) = 0.76626E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7919 4.8867 2.1304 1.5461 1.5461 0.6914 0.8246 0.8246 0.8368 0.8368 0.5724 0.5724 0.5309 0.5309 0.1292 0.3430 0.3112 0.3112 0.2805 0.2805 0.2290 0.2290 0.1984 0.1860 0.1773 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.77047729 Ewald energy TEWEN = 353819.03262191 -Hartree energ DENC = -403929.18978434 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.92016745 PAW double counting = 66416.35277128 -64793.78937619 entropy T*S EENTRO = -0.02674567 eigenvalues EBANDS = -2323.51273921 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.49197418 eV energy without entropy = -396.46522851 energy(sigma->0) = -396.48305896 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10165 total energy-change (2. order) : 0.1866761E+00 (-0.7278684E-03) number of electron 674.0000014 magnetization 26.0714537 augmentation part 199.9070089 magnetization 19.0267272 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.298851 electrons x Angstroem Tr[quadrupol] -14471.635125 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002613 eV added-field ion interaction -6.122262 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72938E+00 rms(broyden)= 0.72935E+00 rms(prec ) = 0.84970E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8243 4.8103 1.8861 2.1351 1.5391 1.5391 0.8337 0.8337 0.8503 0.8503 0.5738 0.5738 0.5681 0.5681 0.3868 0.3868 0.1292 0.3315 0.2860 0.2860 0.2322 0.2239 0.2239 0.1969 0.1868 0.1762 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.52739622 Ewald energy TEWEN = 353819.03262191 -Hartree energ DENC = -403927.87746267 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.11567667 PAW double counting = 66416.04635802 -64793.47996441 entropy T*S EENTRO = -0.02648012 eigenvalues EBANDS = -2327.59407700 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.30529806 eV energy without entropy = -396.27881795 energy(sigma->0) = -396.29647136 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10705 total energy-change (2. order) : 0.3675392E+00 (-0.1561119E-02) number of electron 674.0000014 magnetization 27.5797259 augmentation part 199.9111162 magnetization 20.0966258 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.278185 electrons x Angstroem Tr[quadrupol] -14471.310181 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002264 eV added-field ion interaction -4.038909 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73428E+00 rms(broyden)= 0.73427E+00 rms(prec ) = 0.86326E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8776 4.9237 3.2941 2.1547 1.5679 1.5679 0.8446 0.8446 0.8465 0.8465 0.5743 0.5743 0.6258 0.6258 0.4557 0.4557 0.1292 0.3481 0.3065 0.2922 0.2922 0.2332 0.2279 0.2279 0.1968 0.1867 0.1742 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.61109773 Ewald energy TEWEN = 353819.03262191 -Hartree energ DENC = -403923.50911217 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.46915715 PAW double counting = 66425.68422858 -64803.12300750 entropy T*S EENTRO = -0.02704367 eigenvalues EBANDS = -2334.02633421 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -395.93775887 eV energy without entropy = -395.91071519 energy(sigma->0) = -395.92874431 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12825 total energy-change (2. order) : 0.5426467E+00 (-0.4334777E-02) number of electron 674.0000014 magnetization 30.1924746 augmentation part 200.1450374 magnetization 21.3571305 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.148840 electrons x Angstroem Tr[quadrupol] -14470.417169 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000648 eV added-field ion interaction -9.710379 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50775E+00 rms(broyden)= 0.50727E+00 rms(prec ) = 0.56581E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9611 5.2421 5.3617 2.1974 1.6118 1.6118 0.9735 0.9735 0.8475 0.8475 0.5735 0.5735 0.6682 0.6682 0.4644 0.4644 0.4132 0.1292 0.3111 0.2928 0.2928 0.2352 0.2289 0.2289 0.1974 0.1876 0.1829 0.1712 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.94124413 Ewald energy TEWEN = 353819.03262191 -Hartree energ DENC = -403919.13699435 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.94520834 PAW double counting = 66441.65153715 -64819.00839090 entropy T*S EENTRO = -0.02153811 eigenvalues EBANDS = -2332.74943361 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -395.39511212 eV energy without entropy = -395.37357401 energy(sigma->0) = -395.38793275 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14919 total energy-change (2. order) :-0.3791380E+00 (-0.1062808E-01) number of electron 674.0000014 magnetization 33.1141997 augmentation part 199.9426111 magnetization 23.2490161 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.213638 electrons x Angstroem Tr[quadrupol] -14470.642194 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001335 eV added-field ion interaction -8.201058 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67066E+00 rms(broyden)= 0.67044E+00 rms(prec ) = 0.73293E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0069 7.0410 5.2800 2.1782 1.6576 1.6576 1.0288 1.0288 0.8442 0.8442 0.7092 0.7092 0.5736 0.5736 0.4756 0.4756 0.4125 0.1292 0.3061 0.3061 0.2756 0.2756 0.2248 0.2248 0.2216 0.1961 0.1882 0.1820 0.1740 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.44987795 Ewald energy TEWEN = 353819.03262191 -Hartree energ DENC = -403928.71129155 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.86748455 PAW double counting = 66423.20591881 -64800.40689611 entropy T*S EENTRO = -0.01315854 eigenvalues EBANDS = -2325.14944044 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -395.77425011 eV energy without entropy = -395.76109157 energy(sigma->0) = -395.76986393 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14098 total energy-change (2. order) : 0.2027231E+00 (-0.8395642E-02) number of electron 674.0000014 magnetization 29.1639862 augmentation part 200.0611965 magnetization 18.1277586 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.203563 electrons x Angstroem Tr[quadrupol] -14470.270244 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001212 eV added-field ion interaction -4.777537 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60677E+00 rms(broyden)= 0.60671E+00 rms(prec ) = 0.66012E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9255 5.7577 4.6932 2.1769 1.6646 1.6646 0.9977 0.9977 0.8445 0.8445 0.5458 0.7042 0.7042 0.5736 0.5736 0.4850 0.4416 0.4416 0.1292 0.3103 0.3103 0.2808 0.2808 0.2302 0.2264 0.2264 0.1965 0.1871 0.1783 0.1720 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.87352192 Ewald energy TEWEN = 353819.03262191 -Hartree energ DENC = -403924.27189965 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.30694086 PAW double counting = 66472.61131215 -64850.09507714 entropy T*S EENTRO = -0.01747219 eigenvalues EBANDS = -2332.96210814 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -395.57152698 eV energy without entropy = -395.55405479 energy(sigma->0) = -395.56570292 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13721 total energy-change (2. order) :-0.5707320E+00 (-0.9937143E-02) number of electron 674.0000014 magnetization 21.3776473 augmentation part 200.1887713 magnetization 11.4708700 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.250030 electrons x Angstroem Tr[quadrupol] -14471.309607 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001829 eV added-field ion interaction -4.376117 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50684E+00 rms(broyden)= 0.50663E+00 rms(prec ) = 0.54053E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9785 7.5904 2.6560 2.6560 2.1724 1.7091 1.7091 1.0179 1.0179 0.8440 0.8440 0.7294 0.7294 0.5735 0.5735 0.4935 0.4935 0.4174 0.4174 0.1292 0.3244 0.2923 0.2923 0.2569 0.2326 0.2263 0.2263 0.1965 0.1870 0.1766 0.1699 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.27432470 Ewald energy TEWEN = 353819.03262191 -Hartree energ DENC = -403929.70893671 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.55261814 PAW double counting = 66436.82175901 -64814.13747634 entropy T*S EENTRO = -0.01218002 eigenvalues EBANDS = -2327.91562296 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.14225895 eV energy without entropy = -396.13007894 energy(sigma->0) = -396.13819895 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16393 total energy-change (2. order) :-0.1286649E+01 (-0.5313522E-01) number of electron 674.0000014 magnetization 11.1324979 augmentation part 200.2101607 magnetization 4.9127298 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -0.357223 electrons x Angstroem Tr[quadrupol] -14474.393082 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003733 eV added-field ion interaction -1.988997 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60153E+00 rms(broyden)= 0.60146E+00 rms(prec ) = 0.60912E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0769 9.8908 3.3501 3.3501 2.1894 1.6802 1.6802 1.0379 1.0379 0.8433 0.8433 0.7428 0.7428 0.5736 0.5736 0.5133 0.5133 0.4218 0.4218 0.1292 0.3335 0.2925 0.2925 0.2896 0.2320 0.2320 0.2232 0.2232 0.1966 0.1870 0.1771 0.1707 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.65954116 Ewald energy TEWEN = 353819.03262191 -Hartree energ DENC = -403953.37797975 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.28096600 PAW double counting = 66372.47411398 -64749.79867137 entropy T*S EENTRO = -0.02456990 eigenvalues EBANDS = -2306.62556295 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.42890760 eV energy without entropy = -397.40433769 energy(sigma->0) = -397.42071763 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16578 total energy-change (2. order) :-0.1632356E+01 (-0.7496925E-01) number of electron 674.0000014 magnetization 5.1925475 augmentation part 200.1366834 magnetization 2.3551429 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.498410 electrons x Angstroem Tr[quadrupol] -14476.795963 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007267 eV added-field ion interaction -26.568119 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48503E+00 rms(broyden)= 0.48498E+00 rms(prec ) = 0.50915E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0960 11.1841 3.4507 3.4507 2.1572 1.6764 1.6764 1.0342 1.0342 0.8426 0.8426 0.7256 0.7256 0.5736 0.5736 0.5196 0.5196 0.4064 0.4064 0.1292 0.3432 0.2906 0.2906 0.2731 0.2630 0.2630 0.2329 0.2278 0.2278 0.1964 0.1870 0.1766 0.1702 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.07688474 Ewald energy TEWEN = 353819.03262191 -Hartree energ DENC = -403974.22697714 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.83820914 PAW double counting = 66277.45642534 -64654.83828893 entropy T*S EENTRO = 0.01650578 eigenvalues EBANDS = -2261.36727822 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.06126406 eV energy without entropy = -399.07776984 energy(sigma->0) = -399.06676598 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16109 total energy-change (2. order) :-0.1946227E+01 (-0.3404415E+00) number of electron 674.0000014 magnetization 6.1576160 augmentation part 200.1945964 magnetization 4.5670142 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.542017 electrons x Angstroem Tr[quadrupol] -14477.923606 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008595 eV added-field ion interaction -38.595645 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47902E+00 rms(broyden)= 0.47897E+00 rms(prec ) = 0.53924E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0599 10.8913 3.4064 3.4064 2.1127 1.7131 1.7131 1.0295 1.0295 0.8420 0.8420 0.7281 0.7281 0.5737 0.5737 0.5170 0.5170 0.3996 0.3996 0.3160 0.3160 0.1292 0.3276 0.2929 0.2929 0.2642 0.2328 0.2250 0.2250 0.2001 0.1970 0.1870 0.1776 0.1709 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1315.04803170 Ewald energy TEWEN = 353819.03262191 -Hartree energ DENC = -403982.68082063 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.50089760 PAW double counting = 66254.51161840 -64632.13866892 entropy T*S EENTRO = -0.00186215 eigenvalues EBANDS = -2241.22994200 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.00749077 eV energy without entropy = -401.00562861 energy(sigma->0) = -401.00687005 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13918 total energy-change (2. order) :-0.1889118E+00 (-0.5416041E-01) number of electron 674.0000014 magnetization 6.4562689 augmentation part 200.1961266 magnetization 4.7650764 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.526019 electrons x Angstroem Tr[quadrupol] -14477.587528 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008095 eV added-field ion interaction -42.164750 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44939E+00 rms(broyden)= 0.44937E+00 rms(prec ) = 0.52026E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0370 10.6849 3.4162 3.4162 2.0890 1.7487 1.7487 1.0311 1.0311 0.8415 0.8415 0.7358 0.7358 0.5737 0.5737 0.5086 0.5086 0.4027 0.4027 0.4173 0.4173 0.1292 0.3291 0.2922 0.2922 0.2779 0.2230 0.2230 0.2297 0.2297 0.1967 0.1870 0.1799 0.1739 0.1677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1311.47942627 Ewald energy TEWEN = 353819.03262191 -Hartree energ DENC = -403978.82477236 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.41831726 PAW double counting = 66305.28140104 -64683.23672954 entropy T*S EENTRO = -0.00180154 eigenvalues EBANDS = -2241.29549891 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.19640254 eV energy without entropy = -401.19460100 energy(sigma->0) = -401.19580202 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12668 total energy-change (2. order) : 0.3625897E-01 (-0.1422758E-01) number of electron 674.0000014 magnetization 6.0110119 augmentation part 200.1808136 magnetization 4.3707005 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.520087 electrons x Angstroem Tr[quadrupol] -14477.472721 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007913 eV added-field ion interaction -43.241026 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43965E+00 rms(broyden)= 0.43964E+00 rms(prec ) = 0.50564E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0218 10.7925 3.4358 3.4358 2.0905 1.7570 1.7570 1.0339 1.0339 0.8414 0.8414 0.7391 0.7391 0.5737 0.5737 0.4388 0.4388 0.5064 0.5064 0.4100 0.4100 0.1292 0.3309 0.2914 0.2914 0.2610 0.2610 0.2608 0.2332 0.2271 0.2271 0.1965 0.1869 0.1763 0.1689 0.1648 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1310.40333185 Ewald energy TEWEN = 353819.03262191 -Hartree energ DENC = -403975.98783559 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.45881652 PAW double counting = 66320.91674996 -64699.01820822 entropy T*S EENTRO = -0.00118582 eigenvalues EBANDS = -2242.91506749 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.16014356 eV energy without entropy = -401.15895774 energy(sigma->0) = -401.15974829 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12405 total energy-change (2. order) :-0.3141082E-01 (-0.5133641E-02) number of electron 674.0000014 magnetization 5.8481850 augmentation part 200.1954844 magnetization 4.3730319 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.518235 electrons x Angstroem Tr[quadrupol] -14477.502864 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007857 eV added-field ion interaction -44.633220 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44614E+00 rms(broyden)= 0.44613E+00 rms(prec ) = 0.51488E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9937 10.7909 3.4359 3.4359 2.0904 1.7568 1.7568 1.0340 1.0340 0.8414 0.8414 0.7394 0.7394 0.5737 0.5737 0.4375 0.4375 0.5064 0.5064 0.4095 0.4095 0.0186 0.3307 0.1292 0.2914 0.2914 0.2601 0.2601 0.2610 0.2332 0.2270 0.2270 0.1965 0.1869 0.1763 0.1686 0.1651 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1309.01119434 Ewald energy TEWEN = 353819.03262191 -Hartree energ DENC = -403974.86811755 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.43051794 PAW double counting = 66320.54462333 -64698.68858667 entropy T*S EENTRO = -0.00111575 eigenvalues EBANDS = -2242.60332526 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.19155439 eV energy without entropy = -401.19043863 energy(sigma->0) = -401.19118247 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12099 total energy-change (2. order) : 0.7210768E-02 (-0.1685516E-02) number of electron 674.0000014 magnetization 4.3729126 augmentation part 200.1863637 magnetization 2.9960622 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.519833 electrons x Angstroem Tr[quadrupol] -14477.553845 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007905 eV added-field ion interaction -44.770841 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45495E+00 rms(broyden)= 0.45494E+00 rms(prec ) = 0.52532E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0723 12.2927 3.5066 3.5066 2.1188 1.7338 1.7338 0.9511 1.0520 1.0520 0.8380 0.8380 0.8329 0.8329 0.7233 0.7233 0.5735 0.5735 0.5107 0.5107 0.4543 0.4543 0.4117 0.3551 0.1292 0.3142 0.2941 0.2941 0.2585 0.2255 0.2255 0.2318 0.2318 0.1965 0.1870 0.1770 0.1705 0.1608 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1308.87352461 Ewald energy TEWEN = 353819.03262191 -Hartree energ DENC = -403974.98579993 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.45774176 PAW double counting = 66321.50161884 -64699.63203717 entropy T*S EENTRO = -0.00057776 eigenvalues EBANDS = -2242.38206919 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.18434362 eV energy without entropy = -401.18376586 energy(sigma->0) = -401.18415103 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16591 total energy-change (2. order) : 0.2019628E+00 (-0.2423623E+00) number of electron 674.0000014 magnetization 3.8042386 augmentation part 200.2750211 magnetization 2.3673926 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.611942 electrons x Angstroem Tr[quadrupol] -14478.304520 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010955 eV added-field ion interaction -52.703800 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43319E+00 rms(broyden)= 0.43304E+00 rms(prec ) = 0.49813E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1370 14.6242 3.5753 3.5753 2.0683 1.7261 1.7261 1.2397 1.1391 1.1391 1.0021 1.0021 0.8399 0.8399 0.7023 0.7023 0.5735 0.5735 0.5389 0.5389 0.4591 0.4591 0.3926 0.3926 0.1292 0.3167 0.2949 0.2949 0.2923 0.2258 0.2258 0.2447 0.2335 0.2257 0.1964 0.1870 0.1769 0.1705 0.1608 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1300.93751587 Ewald energy TEWEN = 353819.03262191 -Hartree energ DENC = -403987.43083435 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.25580569 PAW double counting = 66287.36674490 -64665.79076823 entropy T*S EENTRO = -0.00304419 eigenvalues EBANDS = -2221.30105573 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.98238081 eV energy without entropy = -400.97933661 energy(sigma->0) = -400.98136607 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17126 total energy-change (2. order) : 0.1404329E+01 (-0.3331010E+00) number of electron 674.0000014 magnetization 4.8919219 augmentation part 200.1477418 magnetization 3.8544134 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.765358 electrons x Angstroem Tr[quadrupol] -14479.420300 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017137 eV added-field ion interaction -65.916838 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53579E+00 rms(broyden)= 0.53566E+00 rms(prec ) = 0.57364E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1421 15.2193 3.6736 3.6736 1.9256 1.7914 1.7914 1.4073 1.2623 1.2623 0.9293 0.9293 0.8397 0.8397 0.5735 0.5735 0.6770 0.6770 0.5748 0.5748 0.4561 0.4561 0.4152 0.4152 0.1292 0.3320 0.3089 0.2934 0.2934 0.2548 0.2253 0.2253 0.2326 0.2326 0.1964 0.1705 0.1769 0.1869 0.1858 0.1608 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1287.71829639 Ewald energy TEWEN = 353819.03262191 -Hartree energ DENC = -404010.34210341 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.14344878 PAW double counting = 66297.77080689 -64676.80965398 entropy T*S EENTRO = -0.00042226 eigenvalues EBANDS = -2184.04167912 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.57805148 eV energy without entropy = -399.57762922 energy(sigma->0) = -399.57791072 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16849 total energy-change (2. order) : 0.1847706E+01 (-0.5688783E-01) number of electron 674.0000013 magnetization 5.2230484 augmentation part 200.0508707 magnetization 4.0917344 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.827716 electrons x Angstroem Tr[quadrupol] -14479.756141 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.020043 eV added-field ion interaction -71.287414 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68525E+00 rms(broyden)= 0.68516E+00 rms(prec ) = 0.71240E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1204 15.2021 3.7145 3.7145 1.5011 1.9028 1.8001 1.8001 1.2530 1.2530 0.9209 0.9209 0.8388 0.8388 0.6809 0.6809 0.5735 0.5735 0.5693 0.5693 0.4594 0.4594 0.4147 0.4147 0.1292 0.3321 0.3070 0.2930 0.2930 0.2563 0.2252 0.2252 0.2349 0.2349 0.1870 0.1966 0.2010 0.1769 0.1705 0.1608 0.1377 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1282.34481428 Ewald energy TEWEN = 353819.03262191 -Hartree energ DENC = -404022.78962792 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.73254278 PAW double counting = 66323.46077321 -64702.86846609 entropy T*S EENTRO = 0.00302470 eigenvalues EBANDS = -2165.59666187 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.73034568 eV energy without entropy = -397.73337038 energy(sigma->0) = -397.73135391 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15643 total energy-change (2. order) : 0.2101400E+01 (-0.2871549E-01) number of electron 674.0000014 magnetization 5.0483150 augmentation part 200.1487255 magnetization 3.6406132 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.844786 electrons x Angstroem Tr[quadrupol] -14479.961195 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.020878 eV added-field ion interaction -72.757611 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61548E+00 rms(broyden)= 0.61543E+00 rms(prec ) = 0.64056E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1013 15.3184 3.6648 3.6648 1.8750 1.8119 1.8119 1.3379 1.2859 1.2859 0.9082 0.9082 0.8401 0.8401 0.5735 0.5735 0.6705 0.6705 0.2937 0.5904 0.5904 0.4662 0.4662 0.4209 0.4209 0.1292 0.3389 0.3140 0.2911 0.2911 0.2853 0.2259 0.2259 0.2464 0.2349 0.2265 0.1965 0.1870 0.1769 0.1705 0.1603 0.1633 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1280.87378134 Ewald energy TEWEN = 353819.03262191 -Hartree energ DENC = -404030.80566051 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.61473812 PAW double counting = 66312.73524897 -64692.15265770 entropy T*S EENTRO = -0.00150508 eigenvalues EBANDS = -2155.87614601 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -395.62894564 eV energy without entropy = -395.62744057 energy(sigma->0) = -395.62844395 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12663 total energy-change (2. order) :-0.9596415E+00 (-0.4384184E-02) number of electron 674.0000014 magnetization 4.2032920 augmentation part 200.1297242 magnetization 2.9084849 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.837485 electrons x Angstroem Tr[quadrupol] -14479.830323 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.020519 eV added-field ion interaction -72.128749 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61914E+00 rms(broyden)= 0.61914E+00 rms(prec ) = 0.64149E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0972 15.6273 3.5828 3.5828 1.8573 1.7977 1.7977 1.3206 1.3206 0.9963 0.9963 0.8415 0.8415 0.8701 0.8701 0.5735 0.5735 0.6758 0.6758 0.6053 0.6053 0.4885 0.4885 0.4107 0.4107 0.3605 0.3605 0.1292 0.3147 0.2974 0.2974 0.2944 0.2258 0.2258 0.2471 0.2318 0.2318 0.1965 0.1870 0.1769 0.1705 0.1605 0.1662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1281.50300330 Ewald energy TEWEN = 353819.03262191 -Hartree energ DENC = -404024.77206541 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.72346701 PAW double counting = 66323.67972538 -64703.17501308 entropy T*S EENTRO = -0.00102482 eigenvalues EBANDS = -2162.52993471 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.58858711 eV energy without entropy = -396.58756229 energy(sigma->0) = -396.58824550 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15646 total energy-change (2. order) :-0.2013679E+01 (-0.2551030E-01) number of electron 674.0000014 magnetization 3.6452824 augmentation part 200.2506633 magnetization 2.4298632 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.799613 electrons x Angstroem Tr[quadrupol] -14479.466270 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018705 eV added-field ion interaction -68.867050 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45076E+00 rms(broyden)= 0.45071E+00 rms(prec ) = 0.47245E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1227 16.5560 3.4784 3.4784 1.8770 1.8770 1.6860 1.3875 1.3875 1.2620 1.2620 0.8380 0.8380 0.8438 0.8438 0.7863 0.7863 0.5734 0.5734 0.6428 0.6428 0.5213 0.5213 0.4434 0.4434 0.4283 0.4283 0.3495 0.1292 0.3084 0.2946 0.2946 0.2787 0.2258 0.2258 0.2432 0.2342 0.2288 0.1965 0.1870 0.1769 0.1705 0.1605 0.1651 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1284.76651620 Ewald energy TEWEN = 353819.03262191 -Hartree energ DENC = -404005.64671440 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.84397318 PAW double counting = 66342.52911619 -64722.10724185 entropy T*S EENTRO = -0.00381512 eigenvalues EBANDS = -2184.96735552 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.60226609 eV energy without entropy = -398.59845097 energy(sigma->0) = -398.60099438 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16499 total energy-change (2. order) :-0.2523737E+01 (-0.2390943E+00) number of electron 674.0000014 magnetization 2.5091558 augmentation part 200.2443404 magnetization 1.5072500 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.744286 electrons x Angstroem Tr[quadrupol] -14479.088630 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016206 eV added-field ion interaction -61.881304 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37264E+00 rms(broyden)= 0.37261E+00 rms(prec ) = 0.40296E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1672 18.7650 3.3251 3.3251 1.9213 1.9213 1.6199 1.5168 1.5168 1.3486 1.3486 0.9113 0.9113 0.8692 0.8692 0.8339 0.8339 0.5735 0.5735 0.6548 0.6548 0.4977 0.4977 0.4640 0.4640 0.4592 0.4592 0.3953 0.1292 0.3304 0.2949 0.2949 0.2992 0.2677 0.2257 0.2257 0.2396 0.2352 0.2294 0.1965 0.1870 0.1769 0.1705 0.1605 0.1652 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1291.75476034 Ewald energy TEWEN = 353819.03262191 -Hartree energ DENC = -403983.49892234 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.78402989 PAW double counting = 66384.81775537 -64764.47243838 entropy T*S EENTRO = -0.00414958 eigenvalues EBANDS = -2214.49029385 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.12600332 eV energy without entropy = -401.12185374 energy(sigma->0) = -401.12462013 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16721 total energy-change (2. order) :-0.1159740E+01 (-0.2054838E+00) number of electron 674.0000014 magnetization 2.8940802 augmentation part 200.2527846 magnetization 2.3022554 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.687983 electrons x Angstroem Tr[quadrupol] -14478.620380 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013847 eV added-field ion interaction -55.147463 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32331E+00 rms(broyden)= 0.32324E+00 rms(prec ) = 0.35476E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1840 19.4661 2.7556 2.7556 2.5627 1.3763 1.3763 1.2448 1.2448 1.2862 1.2862 0.9583 0.9583 0.7147 0.7147 0.7080 0.7080 0.5118 0.5118 0.5375 0.4699 0.4699 0.4528 0.4528 0.3622 0.1063 0.3134 0.3134 0.2920 0.1617 0.1656 0.1656 0.1769 0.1842 0.1957 0.2158 0.2158 0.2574 0.2287 0.2441 0.2365 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1298.49096058 Ewald energy TEWEN = 353819.03262191 -Hartree energ DENC = -403953.44508053 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.55164148 PAW double counting = 66425.36188304 -64805.23513621 entropy T*S EENTRO = -0.00219534 eigenvalues EBANDS = -2250.99107205 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.28574382 eV energy without entropy = -402.28354847 energy(sigma->0) = -402.28501204 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17429 total energy-change (2. order) :-0.4034745E+00 (-0.2948694E+00) number of electron 674.0000014 magnetization 2.7571979 augmentation part 200.5762059 magnetization 1.6997743 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.440142 electrons x Angstroem Tr[quadrupol] -14476.030718 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005667 eV added-field ion interaction -32.654581 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29812E+00 rms(broyden)= 0.29752E+00 rms(prec ) = 0.33338E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1590 19.4996 2.7567 2.7567 2.5989 1.3716 1.3716 1.3000 1.3000 1.2383 1.2383 0.9602 0.9602 0.7036 0.7036 0.6982 0.6982 0.5328 0.5328 0.5265 0.4628 0.4628 0.4441 0.4441 0.1090 0.1090 0.3666 0.3113 0.3085 0.2964 0.2487 0.2487 0.2391 0.2326 0.2160 0.2160 0.1956 0.1614 0.1653 0.1715 0.1776 0.1843 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1320.99202200 Ewald energy TEWEN = 353819.03262191 -Hartree energ DENC = -403869.21942640 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.90296139 PAW double counting = 66503.53415104 -64883.94871325 entropy T*S EENTRO = -0.00407224 eigenvalues EBANDS = -2356.92939610 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.68921832 eV energy without entropy = -402.68514608 energy(sigma->0) = -402.68786091 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14904 total energy-change (2. order) : 0.5788279E-01 (-0.2981985E-01) number of electron 674.0000014 magnetization 2.5779682 augmentation part 200.5024407 magnetization 1.8090459 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.425283 electrons x Angstroem Tr[quadrupol] -14475.926003 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005291 eV added-field ion interaction -30.283266 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22440E+00 rms(broyden)= 0.22432E+00 rms(prec ) = 0.25973E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1466 19.7321 2.7659 2.7659 2.6252 1.3618 1.3618 1.2334 1.2334 1.2862 1.2862 0.9639 0.9639 0.6508 0.6508 0.6837 0.6837 0.5552 0.5552 0.2963 0.2963 0.5258 0.4648 0.4648 0.4544 0.4544 0.0910 0.3651 0.3095 0.3095 0.2876 0.2237 0.2237 0.1612 0.1653 0.1732 0.1786 0.1959 0.1861 0.2609 0.2444 0.2288 0.2356 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1323.36371394 Ewald energy TEWEN = 353819.03262191 -Hartree energ DENC = -403861.16624345 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.94131210 PAW double counting = 66503.66100773 -64884.02349174 entropy T*S EENTRO = -0.00667370 eigenvalues EBANDS = -2367.38421563 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.63133553 eV energy without entropy = -402.62466183 energy(sigma->0) = -402.62911097 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13531 total energy-change (2. order) :-0.3363378E-01 (-0.7929318E-02) number of electron 674.0000014 magnetization 2.5574340 augmentation part 200.5169468 magnetization 1.8531914 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.410220 electrons x Angstroem Tr[quadrupol] -14475.810602 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004923 eV added-field ion interaction -29.210698 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24738E+00 rms(broyden)= 0.24736E+00 rms(prec ) = 0.28648E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1235 19.6821 2.7647 2.7647 2.6250 1.3643 1.3643 1.2355 1.2355 1.2787 1.2787 0.9669 0.9669 0.6643 0.6643 0.3514 0.3514 0.6842 0.6842 0.5429 0.5429 0.0320 0.4690 0.4690 0.5008 0.4617 0.4617 0.3661 0.3091 0.3091 0.2895 0.1472 0.2264 0.2264 0.1612 0.1651 0.1720 0.1784 0.1865 0.1960 0.2618 0.2442 0.2354 0.2284 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1324.43664940 Ewald energy TEWEN = 353819.03262191 -Hartree energ DENC = -403854.94219649 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.91071119 PAW double counting = 66507.88438178 -64888.24156057 entropy T*S EENTRO = -0.00597491 eigenvalues EBANDS = -2374.69023494 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.66496931 eV energy without entropy = -402.65899440 energy(sigma->0) = -402.66297768 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11985 total energy-change (2. order) : 0.1898670E-01 (-0.6164885E-03) number of electron 674.0000014 magnetization 2.0293450 augmentation part 200.4927377 magnetization 1.3591151 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.413820 electrons x Angstroem Tr[quadrupol] -14475.839079 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005010 eV added-field ion interaction -29.467012 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23340E+00 rms(broyden)= 0.23340E+00 rms(prec ) = 0.26952E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1422 20.5783 2.7575 2.7575 2.6623 1.2403 1.2403 0.8256 1.3199 1.3199 1.2177 1.2177 0.9468 0.9468 0.7446 0.7446 0.6060 0.6060 0.5873 0.5873 0.4466 0.4466 0.5037 0.5037 0.4631 0.4631 0.4343 0.0991 0.3667 0.3115 0.3115 0.2946 0.2175 0.2175 0.1612 0.1652 0.1732 0.1786 0.1959 0.1873 0.2606 0.2410 0.2410 0.2366 0.2284 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1324.18024867 Ewald energy TEWEN = 353819.03262191 -Hartree energ DENC = -403856.13128878 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.92854028 PAW double counting = 66506.62681714 -64886.98546706 entropy T*S EENTRO = -0.00598913 eigenvalues EBANDS = -2373.24209895 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.64598261 eV energy without entropy = -402.63999348 energy(sigma->0) = -402.64398624 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14485 total energy-change (2. order) :-0.7295990E-01 (-0.3412745E-02) number of electron 674.0000014 magnetization 3.1911091 augmentation part 200.5879809 magnetization 2.3534496 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.423111 electrons x Angstroem Tr[quadrupol] -14475.965467 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005237 eV added-field ion interaction -30.128668 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31965E+00 rms(broyden)= 0.31951E+00 rms(prec ) = 0.36403E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8827 9.7710 2.5375 2.5375 2.3469 1.7271 1.7271 1.3536 0.9614 0.9614 0.8153 0.8153 0.8382 0.8382 0.4722 0.4722 0.1012 0.5441 0.5441 0.4902 0.4902 0.4972 0.1043 0.1043 0.4256 0.3471 0.3471 0.2964 0.2964 0.2971 0.1608 0.1649 0.1751 0.1799 0.1905 0.1996 0.2234 0.2234 0.2484 0.2400 0.2432 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1323.51836514 Ewald energy TEWEN = 353819.03262191 -Hartree energ DENC = -403858.40916649 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.84041891 PAW double counting = 66496.83508874 -64877.22379578 entropy T*S EENTRO = -0.00159262 eigenvalues EBANDS = -2370.26151566 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.71894251 eV energy without entropy = -402.71734990 energy(sigma->0) = -402.71841164 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16788 total energy-change (2. order) : 0.1897569E+00 (-0.1580214E-01) number of electron 674.0000014 magnetization 3.0575362 augmentation part 200.6362042 magnetization 2.0457596 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.320494 electrons x Angstroem Tr[quadrupol] -14474.807149 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003005 eV added-field ion interaction -22.821572 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44477E+00 rms(broyden)= 0.44468E+00 rms(prec ) = 0.49975E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8640 9.7014 2.7106 2.7106 2.3409 1.3142 1.3142 1.3938 0.9718 0.9718 0.8953 0.8953 0.8294 0.8294 0.4190 0.4190 0.1535 0.5608 0.5608 0.4950 0.4716 0.4716 0.3693 0.3693 0.4070 0.0981 0.3483 0.3355 0.2932 0.2932 0.2978 0.1622 0.1622 0.1649 0.1995 0.1874 0.1823 0.1771 0.2209 0.2446 0.2428 0.2390 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.82769362 Ewald energy TEWEN = 353819.03262191 -Hartree energ DENC = -403830.75666757 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.02360275 PAW double counting = 66534.10658353 -64914.41214348 entropy T*S EENTRO = -0.00283902 eigenvalues EBANDS = -2405.29867069 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.52918563 eV energy without entropy = -402.52634661 energy(sigma->0) = -402.52823929 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13837 total energy-change (2. order) : 0.1884924E+00 (-0.1848683E-02) number of electron 674.0000014 magnetization 3.1563026 augmentation part 200.6392648 magnetization 2.1866661 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.311859 electrons x Angstroem Tr[quadrupol] -14474.736944 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002845 eV added-field ion interaction -22.206639 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45654E+00 rms(broyden)= 0.45653E+00 rms(prec ) = 0.51148E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8624 9.7700 2.7796 2.7796 2.3272 1.3046 1.3046 1.4002 0.9996 0.9996 0.8870 0.8870 0.8374 0.8374 0.3296 0.3296 0.4543 0.4543 0.5699 0.5699 0.4998 0.4697 0.4697 0.0334 0.3627 0.3627 0.4132 0.3649 0.3395 0.2968 0.2889 0.2889 0.1611 0.1650 0.1739 0.1795 0.1903 0.1903 0.1989 0.2206 0.2476 0.2418 0.2393 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.44278691 Ewald energy TEWEN = 353819.03262191 -Hartree energ DENC = -403827.77776164 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.21341010 PAW double counting = 66535.91767106 -64916.21168638 entropy T*S EENTRO = -0.00326261 eigenvalues EBANDS = -2408.90510585 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.34069319 eV energy without entropy = -402.33743059 energy(sigma->0) = -402.33960566 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12001 total energy-change (2. order) : 0.3972919E-01 (-0.4995372E-03) number of electron 674.0000014 magnetization 3.1760526 augmentation part 200.6358726 magnetization 2.1644198 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.320019 electrons x Angstroem Tr[quadrupol] -14474.809615 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002996 eV added-field ion interaction -22.787748 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45084E+00 rms(broyden)= 0.45084E+00 rms(prec ) = 0.50498E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8671 9.8007 2.9356 2.9356 2.2983 1.2807 1.2807 1.4613 1.0042 1.0042 0.8868 0.8868 0.5267 0.5267 0.3128 0.8314 0.8314 0.4937 0.4937 0.5691 0.5691 0.4752 0.4752 0.4959 0.4401 0.0658 0.3326 0.3326 0.3631 0.3130 0.3007 0.2899 0.2814 0.1618 0.1650 0.1729 0.1789 0.1877 0.1877 0.1957 0.2208 0.2342 0.2449 0.2419 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.86152731 Ewald energy TEWEN = 353819.03262191 -Hartree energ DENC = -403830.79473063 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.24945224 PAW double counting = 66533.36343360 -64913.66838758 entropy T*S EENTRO = -0.00241163 eigenvalues EBANDS = -2405.29310254 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.30096400 eV energy without entropy = -402.29855237 energy(sigma->0) = -402.30016012 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12424 total energy-change (2. order) :-0.5227181E-02 (-0.5183725E-03) number of electron 674.0000014 magnetization 3.5006374 augmentation part 200.6304078 magnetization 2.5085940 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.310388 electrons x Angstroem Tr[quadrupol] -14474.699173 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002818 eV added-field ion interaction -22.101911 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44839E+00 rms(broyden)= 0.44839E+00 rms(prec ) = 0.50233E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8876 9.8087 3.1091 3.1091 2.2560 1.3530 1.3530 1.5943 0.7829 0.7829 0.4704 0.9575 0.9575 0.9144 0.9144 0.8443 0.8443 0.5715 0.5715 0.5577 0.5577 0.4822 0.4822 0.0536 0.4506 0.4506 0.3713 0.3713 0.3530 0.3530 0.3070 0.3070 0.2931 0.2670 0.1611 0.1650 0.1744 0.1797 0.1890 0.1956 0.2097 0.2201 0.2201 0.2468 0.2418 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.54754152 Ewald energy TEWEN = 353819.03262191 -Hartree energ DENC = -403827.63277738 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.24179906 PAW double counting = 66535.62887561 -64915.92131720 entropy T*S EENTRO = -0.00326445 eigenvalues EBANDS = -2409.15030355 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.30619118 eV energy without entropy = -402.30292673 energy(sigma->0) = -402.30510303 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16332 total energy-change (2. order) :-0.3566822E-02 (-0.6662700E-02) number of electron 674.0000014 magnetization 4.1701798 augmentation part 200.5834474 magnetization 3.2461475 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.281842 electrons x Angstroem Tr[quadrupol] -14474.257153 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002324 eV added-field ion interaction -20.069206 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39959E+00 rms(broyden)= 0.39956E+00 rms(prec ) = 0.44662E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7633 4.9344 2.5236 2.5236 2.3612 1.6637 1.6637 0.8522 0.8522 0.4187 0.8246 0.8246 0.9079 0.8411 0.8411 0.6244 0.6244 0.5734 0.5734 0.4505 0.4505 0.4780 0.4780 0.0650 0.3562 0.3562 0.2352 0.2352 0.3163 0.2966 0.2966 0.2814 0.1608 0.1646 0.1734 0.1780 0.1910 0.2492 0.2260 0.2260 0.2391 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.58074142 Ewald energy TEWEN = 353819.03262191 -Hartree energ DENC = -403817.19433191 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.20851125 PAW double counting = 66543.02043421 -64923.27667956 entropy T*S EENTRO = -0.00611126 eigenvalues EBANDS = -2421.62557739 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.30975800 eV energy without entropy = -402.30364675 energy(sigma->0) = -402.30772092 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17248 total energy-change (2. order) :-0.2531547E-01 (-0.1622248E-01) number of electron 674.0000014 magnetization 3.6382596 augmentation part 200.5127250 magnetization 2.8207286 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.242229 electrons x Angstroem Tr[quadrupol] -14473.483778 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001717 eV added-field ion interaction -17.248466 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31586E+00 rms(broyden)= 0.31575E+00 rms(prec ) = 0.34587E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7871 5.9529 2.2640 2.2640 2.3701 1.8687 1.8687 0.9120 0.9120 0.4157 0.8314 0.8314 0.8740 0.8278 0.8278 0.7163 0.7163 0.6205 0.6205 0.6330 0.4698 0.4698 0.3832 0.3832 0.1102 0.2900 0.2900 0.3311 0.3311 0.1599 0.1650 0.1650 0.1766 0.1899 0.2931 0.2931 0.2757 0.2372 0.2372 0.2258 0.2258 0.2391 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.40208803 Ewald energy TEWEN = 353819.03262191 -Hartree energ DENC = -403800.78471638 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.13326244 PAW double counting = 66550.98119352 -64931.17136088 entropy T*S EENTRO = -0.00286983 eigenvalues EBANDS = -2440.87592560 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.33507347 eV energy without entropy = -402.33220364 energy(sigma->0) = -402.33411686 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16551 total energy-change (2. order) :-0.2918793E+00 (-0.5899925E-02) number of electron 674.0000014 magnetization 2.1437371 augmentation part 200.5047362 magnetization 1.5017305 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.232500 electrons x Angstroem Tr[quadrupol] -14473.225762 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001581 eV added-field ion interaction -16.555723 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32198E+00 rms(broyden)= 0.32195E+00 rms(prec ) = 0.35071E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8210 7.4012 2.3719 2.1350 2.1350 1.9760 1.9760 0.8509 0.8509 0.5336 0.8491 0.8491 0.8677 0.8677 0.8779 0.8095 0.8095 0.6258 0.6258 0.5758 0.5758 0.4647 0.4002 0.4002 0.0843 0.4045 0.3332 0.3332 0.3069 0.3069 0.1612 0.1645 0.1717 0.1772 0.1893 0.2927 0.2553 0.2553 0.2743 0.2580 0.2393 0.2238 0.2238 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.09496637 Ewald energy TEWEN = 353819.03262191 -Hartree energ DENC = -403791.21638236 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.83047481 PAW double counting = 66554.66853610 -64934.85654635 entropy T*S EENTRO = -0.00022148 eigenvalues EBANDS = -2451.13103506 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.62695274 eV energy without entropy = -402.62673126 energy(sigma->0) = -402.62687891 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17412 total energy-change (2. order) :-0.2902509E+00 (-0.1655650E-01) number of electron 674.0000014 magnetization 2.1349194 augmentation part 200.6154255 magnetization 2.0843326 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.213441 electrons x Angstroem Tr[quadrupol] -14472.819264 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001333 eV added-field ion interaction -15.198564 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42540E+00 rms(broyden)= 0.42532E+00 rms(prec ) = 0.46429E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8161 7.5278 2.2641 2.2641 2.3882 2.1370 2.1370 0.9723 0.9723 0.8465 0.8465 0.9149 0.9149 0.8647 0.7777 0.7777 0.6181 0.6181 0.1248 0.1248 0.5721 0.5721 0.0013 0.4854 0.3935 0.3935 0.4204 0.3294 0.3294 0.3222 0.3146 0.2957 0.1612 0.1643 0.1731 0.1775 0.1892 0.2671 0.2671 0.2522 0.2522 0.2172 0.2172 0.2320 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.45237461 Ewald energy TEWEN = 353819.03262191 -Hartree energ DENC = -403774.68219055 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.52813321 PAW double counting = 66556.71095875 -64936.86475343 entropy T*S EENTRO = -0.00202639 eigenvalues EBANDS = -2469.04295503 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.91720361 eV energy without entropy = -402.91517722 energy(sigma->0) = -402.91652815 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13688 total energy-change (2. order) : 0.7452434E-01 (-0.9436158E-03) number of electron 674.0000014 magnetization 2.3987498 augmentation part 200.6089711 magnetization 2.3453333 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.213719 electrons x Angstroem Tr[quadrupol] -14472.824867 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001336 eV added-field ion interaction -15.218344 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42803E+00 rms(broyden)= 0.42803E+00 rms(prec ) = 0.46600E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8027 7.2562 2.3540 2.3540 2.3677 2.1807 2.1807 0.9338 0.9338 0.9586 0.9586 0.8320 0.8320 0.8631 0.7187 0.7187 0.6420 0.6420 0.2191 0.2191 0.5642 0.5642 0.4953 0.0880 0.0880 0.4285 0.3843 0.3843 0.3305 0.3305 0.3218 0.3146 0.1609 0.1644 0.1730 0.1768 0.1886 0.2950 0.2164 0.2164 0.2703 0.2635 0.2511 0.2511 0.2322 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.43259074 Ewald energy TEWEN = 353819.03262191 -Hartree energ DENC = -403774.76335938 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.60214987 PAW double counting = 66556.70043235 -64936.85406865 entropy T*S EENTRO = -0.00200689 eigenvalues EBANDS = -2468.94167254 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.84267928 eV energy without entropy = -402.84067239 energy(sigma->0) = -402.84201031 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13586 total energy-change (2. order) :-0.2859196E-01 (-0.9128988E-03) number of electron 674.0000014 magnetization 2.4743125 augmentation part 200.4962839 magnetization 2.1248068 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.217214 electrons x Angstroem Tr[quadrupol] -14472.728854 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001380 eV added-field ion interaction -15.467236 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33874E+00 rms(broyden)= 0.33863E+00 rms(prec ) = 0.35930E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7277 3.4450 2.4759 2.4759 2.0995 2.0995 2.0461 0.9240 0.9240 0.9108 0.9108 0.1751 0.1751 0.7645 0.7261 0.7261 0.6421 0.6421 0.5768 0.5768 0.5159 0.5159 0.1035 0.1035 0.4258 0.3942 0.3233 0.3233 0.3550 0.3173 0.1611 0.1651 0.1738 0.1779 0.2917 0.2170 0.2336 0.2336 0.2657 0.2562 0.2377 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.18365470 Ewald energy TEWEN = 353819.03262191 -Hartree energ DENC = -403775.31540790 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.55558965 PAW double counting = 66557.66512852 -64937.82439270 entropy T*S EENTRO = 0.00165130 eigenvalues EBANDS = -2468.12075002 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.87127123 eV energy without entropy = -402.87292253 energy(sigma->0) = -402.87182166 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15425 total energy-change (2. order) :-0.1248323E+00 (-0.7193288E-03) number of electron 674.0000014 magnetization 0.9335252 augmentation part 200.4625530 magnetization 0.5160984 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.221338 electrons x Angstroem Tr[quadrupol] -14472.485861 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001433 eV added-field ion interaction -15.760869 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31133E+00 rms(broyden)= 0.31129E+00 rms(prec ) = 0.32137E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7533 4.5334 2.3201 2.3201 2.2033 2.2033 2.1188 1.0793 1.0793 0.9313 0.9313 0.7687 0.7252 0.7252 0.6409 0.6409 0.1758 0.1758 0.5605 0.5605 0.5661 0.5661 0.4182 0.4182 0.1036 0.1036 0.3490 0.3490 0.3042 0.3042 0.3157 0.1608 0.1662 0.1662 0.1771 0.2964 0.2284 0.2284 0.2165 0.2348 0.2640 0.2540 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.88996835 Ewald energy TEWEN = 353819.03262191 -Hartree energ DENC = -403772.92302470 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.42043243 PAW double counting = 66560.82665593 -64940.99232623 entropy T*S EENTRO = 0.00125001 eigenvalues EBANDS = -2470.20231457 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.99610355 eV energy without entropy = -402.99735356 energy(sigma->0) = -402.99652022 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16943 total energy-change (2. order) :-0.2019319E+00 (-0.7662436E-02) number of electron 674.0000014 magnetization 0.6603187 augmentation part 200.5866618 magnetization 0.7975954 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.218368 electrons x Angstroem Tr[quadrupol] -14472.492554 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001395 eV added-field ion interaction -14.897921 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39200E+00 rms(broyden)= 0.39193E+00 rms(prec ) = 0.41640E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7638 4.4907 2.7229 2.7229 2.0049 2.0049 2.0498 1.0639 1.0639 1.0128 1.0128 0.9221 0.9221 0.7484 0.1908 0.1908 0.5823 0.5823 0.6248 0.6248 0.5689 0.5689 0.3763 0.3763 0.4176 0.4119 0.0982 0.0982 0.3144 0.3144 0.3249 0.3220 0.1616 0.1653 0.1653 0.1767 0.2343 0.2343 0.2187 0.2187 0.2715 0.2444 0.2575 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.75295487 Ewald energy TEWEN = 353819.03262191 -Hartree energ DENC = -403764.25310983 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.17062363 PAW double counting = 66566.12992221 -64946.32444204 entropy T*S EENTRO = -0.00199275 eigenvalues EBANDS = -2479.65524674 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.19803542 eV energy without entropy = -403.19604267 energy(sigma->0) = -403.19737117 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17064 total energy-change (2. order) :-0.1069896E+00 (-0.3902319E-02) number of electron 674.0000014 magnetization 1.0672180 augmentation part 200.4811172 magnetization 1.0128911 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.218355 electrons x Angstroem Tr[quadrupol] -14472.015557 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001395 eV added-field ion interaction -14.245505 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32663E+00 rms(broyden)= 0.32652E+00 rms(prec ) = 0.33358E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7450 3.0850 3.0850 3.1873 1.7393 1.7393 1.6956 1.6956 1.1810 1.1810 0.9405 0.9405 0.7940 0.7940 0.6379 0.6379 0.1900 0.1900 0.7140 0.6112 0.6112 0.5925 0.3995 0.3995 0.4407 0.4233 0.0960 0.0960 0.3409 0.3409 0.3169 0.3169 0.1616 0.1654 0.1654 0.1761 0.2464 0.2464 0.2034 0.2141 0.2329 0.2871 0.2547 0.2694 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.40537064 Ewald energy TEWEN = 353819.03262191 -Hartree energ DENC = -403755.91740970 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.00785784 PAW double counting = 66573.42331457 -64953.69509754 entropy T*S EENTRO = 0.00021174 eigenvalues EBANDS = -2488.51252774 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.30502497 eV energy without entropy = -403.30523671 energy(sigma->0) = -403.30509555 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17430 total energy-change (2. order) :-0.3086513E+00 (-0.2062485E-01) number of electron 674.0000014 magnetization 0.9937059 augmentation part 200.4178249 magnetization 0.8114632 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.212614 electrons x Angstroem Tr[quadrupol] -14471.645048 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001322 eV added-field ion interaction -13.870990 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22631E+00 rms(broyden)= 0.22623E+00 rms(prec ) = 0.22994E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7431 4.1879 2.9282 2.9282 1.8905 1.6586 1.6586 1.1918 1.1918 1.2167 0.9206 0.9206 0.7955 0.7955 0.6121 0.6121 0.1774 0.1774 0.7458 0.6016 0.6016 0.6098 0.5595 0.0973 0.0973 0.4278 0.4078 0.4078 0.3629 0.3629 0.3393 0.3120 0.3120 0.1621 0.1621 0.1640 0.1759 0.2478 0.2478 0.2006 0.2098 0.2302 0.2463 0.2644 0.2750 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.77995847 Ewald energy TEWEN = 353819.03262191 -Hartree energ DENC = -403755.29430286 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.76725910 PAW double counting = 66556.38713355 -64936.68202816 entropy T*S EENTRO = 0.00149277 eigenvalues EBANDS = -2489.55644440 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.61367630 eV energy without entropy = -403.61516907 energy(sigma->0) = -403.61417389 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14647 total energy-change (2. order) :-0.1134754E+00 (-0.8814028E-03) number of electron 674.0000014 magnetization 1.2532037 augmentation part 200.4127002 magnetization 1.0730162 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.205799 electrons x Angstroem Tr[quadrupol] -14471.503846 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001239 eV added-field ion interaction -12.812340 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20992E+00 rms(broyden)= 0.20992E+00 rms(prec ) = 0.21229E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6826 4.2944 2.0354 2.0354 1.4520 1.4520 0.8758 0.8758 1.0010 1.0010 1.0688 1.0688 0.8331 0.8331 0.1767 0.1518 0.5778 0.5778 0.6504 0.5518 0.5518 0.4820 0.0941 0.0941 0.4299 0.3451 0.3451 0.3621 0.3621 0.1618 0.1618 0.1644 0.1905 0.2348 0.2348 0.2142 0.3043 0.2479 0.2587 0.2704 0.2821 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.83869140 Ewald energy TEWEN = 353819.03262191 -Hartree energ DENC = -403751.81280003 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.62153062 PAW double counting = 66547.81473185 -64928.07282364 entropy T*S EENTRO = 0.00100439 eigenvalues EBANDS = -2494.10074154 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.72715172 eV energy without entropy = -403.72815611 energy(sigma->0) = -403.72748652 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16401 total energy-change (2. order) :-0.6091023E-01 (-0.4084789E-02) number of electron 674.0000014 magnetization 1.5114987 augmentation part 200.4054385 magnetization 1.3047367 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.229999 electrons x Angstroem Tr[quadrupol] -14471.812624 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001548 eV added-field ion interaction -14.318935 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15772E+00 rms(broyden)= 0.15769E+00 rms(prec ) = 0.16027E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6810 4.1445 2.1699 2.1699 1.4345 1.4345 1.0195 1.0195 0.8693 0.8693 1.2198 0.9035 0.9035 0.9146 0.1611 0.1611 0.5641 0.5641 0.6388 0.5637 0.5637 0.0952 0.0952 0.4751 0.4477 0.3822 0.3822 0.3614 0.3614 0.1612 0.1640 0.1886 0.1886 0.3043 0.2682 0.2682 0.2185 0.2185 0.2812 0.2692 0.2511 0.2511 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.33178833 Ewald energy TEWEN = 353819.03262191 -Hartree energ DENC = -403759.12767149 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.55371119 PAW double counting = 66536.89741193 -64917.16008224 entropy T*S EENTRO = 0.00207449 eigenvalues EBANDS = -2485.26854940 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.78806196 eV energy without entropy = -403.79013645 energy(sigma->0) = -403.78875345 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14585 total energy-change (2. order) :-0.5787916E-01 (-0.6500062E-03) number of electron 674.0000014 magnetization 2.1539574 augmentation part 200.3926033 magnetization 1.8851459 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.217187 electrons x Angstroem Tr[quadrupol] -14471.543049 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001380 eV added-field ion interaction -13.521287 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13833E+00 rms(broyden)= 0.13833E+00 rms(prec ) = 0.14160E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6954 3.6627 2.4873 2.4873 1.4649 1.4649 1.5063 1.0501 1.0501 0.8551 0.8551 1.0034 1.0034 0.7878 0.7878 0.2052 0.2052 0.5765 0.5765 0.5692 0.5692 0.5847 0.5180 0.0944 0.0944 0.3879 0.3666 0.3666 0.3316 0.3316 0.3096 0.1613 0.1640 0.1851 0.1851 0.2026 0.2130 0.2130 0.2838 0.2678 0.2678 0.2573 0.2518 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.12960376 Ewald energy TEWEN = 353819.03262191 -Hartree energ DENC = -403754.95303860 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.47450222 PAW double counting = 66534.26308861 -64914.49784731 entropy T*S EENTRO = 0.00182358 eigenvalues EBANDS = -2490.24732860 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.84594112 eV energy without entropy = -403.84776469 energy(sigma->0) = -403.84654897 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 73) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16173 total energy-change (2. order) :-0.5485174E-01 (-0.1729999E-02) number of electron 674.0000014 magnetization 1.1766993 augmentation part 200.3734595 magnetization 0.7374027 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.169932 electrons x Angstroem Tr[quadrupol] -14470.597601 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000845 eV added-field ion interaction -10.072354 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11761E+00 rms(broyden)= 0.11760E+00 rms(prec ) = 0.12030E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7074 3.9653 2.3784 2.3784 1.9733 1.4439 1.4439 1.0114 1.0114 0.8468 0.8468 1.0568 1.0568 0.8806 0.8806 0.2023 0.2023 0.5935 0.5935 0.6185 0.6009 0.6009 0.4620 0.4620 0.0981 0.0981 0.3962 0.3962 0.3585 0.1612 0.1641 0.1834 0.1834 0.3127 0.3062 0.3062 0.1933 0.2125 0.2165 0.2768 0.2768 0.2547 0.2547 0.2576 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.57907245 Ewald energy TEWEN = 353819.03262191 -Hartree energ DENC = -403737.65842349 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.33536220 PAW double counting = 66525.25977726 -64905.38333121 entropy T*S EENTRO = 0.00215252 eigenvalues EBANDS = -2511.01865782 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.90079286 eV energy without entropy = -403.90294538 energy(sigma->0) = -403.90151037 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 74) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15699 total energy-change (2. order) :-0.6535953E-01 (-0.1332967E-02) number of electron 674.0000014 magnetization 1.1913787 augmentation part 200.3728904 magnetization 0.9435912 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.168539 electrons x Angstroem Tr[quadrupol] -14470.467794 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000831 eV added-field ion interaction -9.486974 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11421E+00 rms(broyden)= 0.11420E+00 rms(prec ) = 0.11778E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7240 3.9991 2.5106 2.5106 1.9920 1.4908 1.4908 0.8855 0.8855 1.1958 1.1958 1.0503 1.0503 0.8578 0.8578 0.8414 0.5873 0.5873 0.1588 0.1588 0.6084 0.6084 0.5347 0.5347 0.4243 0.0930 0.0930 0.3778 0.3778 0.3358 0.3358 0.3007 0.2768 0.2768 0.1609 0.1643 0.1744 0.1819 0.2088 0.2088 0.2181 0.2814 0.2678 0.2477 0.2557 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.16446623 Ewald energy TEWEN = 353819.03262191 -Hartree energ DENC = -403732.65720365 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.22122880 PAW double counting = 66512.93266596 -64893.03166925 entropy T*S EENTRO = 0.00147300 eigenvalues EBANDS = -2516.58036870 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.96615239 eV energy without entropy = -403.96762538 energy(sigma->0) = -403.96664339 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 75) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14712 total energy-change (2. order) :-0.5872202E-02 (-0.1113199E-02) number of electron 674.0000014 magnetization 1.7585321 augmentation part 200.3685171 magnetization 1.4914274 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.156172 electrons x Angstroem Tr[quadrupol] -14470.166182 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000714 eV added-field ion interaction -8.790807 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11848E+00 rms(broyden)= 0.11845E+00 rms(prec ) = 0.12258E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6804 4.1318 1.4815 1.4815 1.7651 1.5589 1.0657 1.0657 1.2177 1.2177 1.1909 0.8086 0.8086 0.7084 0.7084 0.6569 0.6205 0.6205 0.0987 0.0987 0.5308 0.1050 0.1050 0.4540 0.4540 0.3655 0.3655 0.3979 0.1608 0.1640 0.1778 0.1811 0.2269 0.2827 0.2827 0.3081 0.2943 0.2767 0.2633 0.2633 0.2525 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.86075025 Ewald energy TEWEN = 353819.03262191 -Hartree energ DENC = -403727.15054249 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.17895684 PAW double counting = 66517.29776564 -64897.39097251 entropy T*S EENTRO = 0.00148240 eigenvalues EBANDS = -2522.75271996 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.97202459 eV energy without entropy = -403.97350699 energy(sigma->0) = -403.97251872 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 76) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13761 total energy-change (2. order) : 0.1774101E-01 (-0.4199737E-03) number of electron 674.0000014 magnetization 1.7949395 augmentation part 200.3645810 magnetization 1.4126870 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.144580 electrons x Angstroem Tr[quadrupol] -14469.976112 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000612 eV added-field ion interaction -8.138304 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12035E+00 rms(broyden)= 0.12033E+00 rms(prec ) = 0.12473E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6946 4.0127 2.3892 1.4609 1.4609 1.8366 1.1398 1.1398 1.2649 1.1750 1.1750 0.8387 0.8387 0.7190 0.7190 0.0924 0.0924 0.6355 0.6355 0.6511 0.5446 0.1145 0.1145 0.4530 0.4530 0.3722 0.3722 0.4197 0.1608 0.1632 0.1764 0.1867 0.1867 0.2277 0.2915 0.2915 0.3102 0.2527 0.2905 0.2698 0.2698 0.2792 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.51335516 Ewald energy TEWEN = 353819.03262191 -Hartree energ DENC = -403724.82639174 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.20347024 PAW double counting = 66531.78966796 -64911.90272660 entropy T*S EENTRO = 0.00183159 eigenvalues EBANDS = -2525.71674541 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.95428358 eV energy without entropy = -403.95611517 energy(sigma->0) = -403.95489411 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 77) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14017 total energy-change (2. order) : 0.4169346E-02 (-0.7683608E-03) number of electron 674.0000014 magnetization 1.7237074 augmentation part 200.3595534 magnetization 1.3305953 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.133411 electrons x Angstroem Tr[quadrupol] -14469.774207 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000521 eV added-field ion interaction -7.111555 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12858E+00 rms(broyden)= 0.12855E+00 rms(prec ) = 0.13291E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6829 4.0326 2.6773 1.7637 1.2735 1.2735 1.1884 1.1884 1.3433 1.2017 1.2017 0.8444 0.8444 0.7043 0.7043 0.1019 0.6452 0.6452 0.6230 0.0597 0.0597 0.5421 0.4621 0.4621 0.4530 0.3698 0.3698 0.1490 0.1490 0.1761 0.1761 0.1613 0.1613 0.1801 0.2286 0.2882 0.2882 0.3068 0.3068 0.2857 0.2695 0.2695 0.2520 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.54019569 Ewald energy TEWEN = 353819.03262191 -Hartree energ DENC = -403720.96256149 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.19151527 PAW double counting = 66541.91077418 -64922.03643366 entropy T*S EENTRO = 0.00177363 eigenvalues EBANDS = -2530.57863308 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.95011423 eV energy without entropy = -403.95188786 energy(sigma->0) = -403.95070544 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 78) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12587 total energy-change (2. order) : 0.6494874E-02 (-0.2826801E-03) number of electron 674.0000014 magnetization 1.6060118 augmentation part 200.3584247 magnetization 1.2283163 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.130589 electrons x Angstroem Tr[quadrupol] -14469.720224 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000499 eV added-field ion interaction -6.961146 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13415E+00 rms(broyden)= 0.13414E+00 rms(prec ) = 0.13863E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7094 4.0921 2.7530 2.0129 0.9066 1.1424 1.1424 1.2701 1.2701 1.3726 1.2056 1.2056 0.8274 0.8274 0.7910 0.7910 0.7027 0.7027 0.6240 0.0814 0.0814 0.5373 0.4529 0.4529 0.3770 0.3770 0.4485 0.1543 0.1543 0.3322 0.3322 0.1604 0.1638 0.1707 0.1797 0.3186 0.3077 0.2860 0.2860 0.2082 0.2278 0.2622 0.2622 0.2519 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.69062642 Ewald energy TEWEN = 353819.03262191 -Hartree energ DENC = -403719.88575025 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.18945582 PAW double counting = 66545.42236829 -64925.55225026 entropy T*S EENTRO = 0.00168523 eigenvalues EBANDS = -2531.79300983 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.94361936 eV energy without entropy = -403.94530458 energy(sigma->0) = -403.94418110 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 79) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14962 total energy-change (2. order) :-0.4005143E-01 (-0.2339419E-02) number of electron 674.0000014 magnetization 1.3752008 augmentation part 200.3605614 magnetization 1.0241232 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.140782 electrons x Angstroem Tr[quadrupol] -14469.835122 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000580 eV added-field ion interaction -7.504468 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11461E+00 rms(broyden)= 0.11454E+00 rms(prec ) = 0.11969E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7365 4.2020 2.7747 1.8329 2.1055 1.3300 1.3300 1.0250 1.0250 1.3275 1.2972 1.2972 0.8190 0.8190 0.9202 0.9202 0.7033 0.7033 0.7071 0.5893 0.0704 0.0704 0.4237 0.4237 0.4241 0.4241 0.4213 0.3691 0.3691 0.1535 0.1535 0.1603 0.1642 0.1690 0.1849 0.1809 0.3277 0.2280 0.2951 0.2951 0.2974 0.2520 0.2651 0.2716 0.2834 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.14722355 Ewald energy TEWEN = 353819.03262191 -Hartree energ DENC = -403721.66941587 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.16654198 PAW double counting = 66528.73247166 -64908.85243035 entropy T*S EENTRO = 0.00155118 eigenvalues EBANDS = -2529.49286817 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.98367079 eV energy without entropy = -403.98522197 energy(sigma->0) = -403.98418785 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 80) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16378 total energy-change (2. order) :-0.5509740E-01 (-0.4313665E-02) number of electron 674.0000014 magnetization 1.1384627 augmentation part 200.3713354 magnetization 0.8311635 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.149862 electrons x Angstroem Tr[quadrupol] -14469.982953 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000657 eV added-field ion interaction -7.541387 eV (added to PSCEN) Broyden mixing: rms(total) = 0.94379E-01 rms(broyden)= 0.94217E-01 rms(prec ) = 0.98360E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6722 2.6305 2.6305 1.8333 1.2922 1.2922 1.3502 1.3502 0.9273 0.9273 0.3347 0.9738 0.9738 0.8612 0.7803 0.7803 0.6471 0.6471 0.1951 0.1951 0.5919 0.5287 0.5287 0.3296 0.3296 0.1286 0.1286 0.4071 0.3567 0.1641 0.1706 0.1803 0.1852 0.3348 0.3228 0.2897 0.2897 0.2385 0.2438 0.2574 0.2574 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.11022650 Ewald energy TEWEN = 353819.03262191 -Hartree energ DENC = -403722.81207581 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.13780986 PAW double counting = 66507.46742152 -64887.58285318 entropy T*S EENTRO = 0.00063272 eigenvalues EBANDS = -2528.34318502 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.03876819 eV energy without entropy = -404.03940091 energy(sigma->0) = -404.03897910 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 81) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16896 total energy-change (2. order) :-0.2053366E-01 (-0.5881695E-02) number of electron 674.0000014 magnetization 1.0705461 augmentation part 200.3788338 magnetization 0.8188141 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.164006 electrons x Angstroem Tr[quadrupol] -14470.124289 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000787 eV added-field ion interaction -7.763779 eV (added to PSCEN) Broyden mixing: rms(total) = 0.79233E-01 rms(broyden)= 0.79042E-01 rms(prec ) = 0.82679E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6930 2.9351 2.9351 1.8635 1.2495 1.2495 1.5080 0.9793 0.9793 1.3009 0.6727 0.6727 0.9896 0.9896 0.8823 0.7904 0.7904 0.0976 0.6756 0.6756 0.5733 0.0487 0.4690 0.4690 0.4056 0.4056 0.1513 0.1513 0.3613 0.1639 0.1708 0.1777 0.1807 0.3146 0.3146 0.2722 0.2722 0.2902 0.2379 0.2379 0.2548 0.2548 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.88770516 Ewald energy TEWEN = 353819.03262191 -Hartree energ DENC = -403725.01816024 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.16154578 PAW double counting = 66477.94401154 -64858.05324658 entropy T*S EENTRO = -0.00032970 eigenvalues EBANDS = -2525.96408303 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.05930185 eV energy without entropy = -404.05897215 energy(sigma->0) = -404.05919195 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 82) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15005 total energy-change (2. order) :-0.1006310E-01 (-0.1130643E-02) number of electron 674.0000014 magnetization 1.0701324 augmentation part 200.3843010 magnetization 0.8276342 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.167077 electrons x Angstroem Tr[quadrupol] -14470.116096 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000817 eV added-field ion interaction -7.410694 eV (added to PSCEN) Broyden mixing: rms(total) = 0.80420E-01 rms(broyden)= 0.80381E-01 rms(prec ) = 0.83370E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6925 2.9481 2.9481 1.8459 1.5217 1.2410 1.2410 1.3077 0.9581 0.9581 0.8131 0.8131 1.0495 0.9246 0.9246 0.8172 0.8172 0.7057 0.7057 0.0700 0.6130 0.0273 0.4772 0.4772 0.4024 0.4024 0.1503 0.1503 0.3611 0.1642 0.1706 0.1798 0.1798 0.3066 0.3066 0.3143 0.2871 0.2820 0.2345 0.2345 0.2473 0.2473 0.2580 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.24076029 Ewald energy TEWEN = 353819.03262191 -Hartree energ DENC = -403724.40009548 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.16447848 PAW double counting = 66467.48746127 -64847.59869316 entropy T*S EENTRO = -0.00044869 eigenvalues EBANDS = -2526.94608289 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.06936495 eV energy without entropy = -404.06891625 energy(sigma->0) = -404.06921538 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 83) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11198 total energy-change (2. order) : 0.8894147E-03 (-0.3457771E-04) number of electron 674.0000014 magnetization 1.0964580 augmentation part 200.3860901 magnetization 0.8510480 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.166159 electrons x Angstroem Tr[quadrupol] -14470.124353 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000808 eV added-field ion interaction -6.874202 eV (added to PSCEN) Broyden mixing: rms(total) = 0.80792E-01 rms(broyden)= 0.80789E-01 rms(prec ) = 0.83611E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6910 2.9440 2.9440 1.8702 1.2292 1.2292 1.4842 0.9756 0.9756 1.3341 0.8930 0.8930 1.0494 0.9321 0.9321 0.8327 0.8327 0.7027 0.7027 0.0908 0.6336 0.5006 0.5006 0.0591 0.4279 0.4279 0.1289 0.1689 0.1689 0.3739 0.1645 0.1695 0.1813 0.1813 0.3414 0.3204 0.3204 0.2913 0.2394 0.2394 0.2429 0.2625 0.2625 0.2599 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.77726102 Ewald energy TEWEN = 353819.03262191 -Hartree energ DENC = -403723.94546751 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.16580277 PAW double counting = 66466.79884062 -64846.90936041 entropy T*S EENTRO = -0.00041121 eigenvalues EBANDS = -2527.93839603 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.06847553 eV energy without entropy = -404.06806432 energy(sigma->0) = -404.06833846 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 84) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10623 total energy-change (2. order) :-0.1570933E-02 (-0.1849004E-04) number of electron 674.0000014 magnetization 1.1020503 augmentation part 200.3887400 magnetization 0.8450296 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.164697 electrons x Angstroem Tr[quadrupol] -14470.101208 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000794 eV added-field ion interaction -6.813725 eV (added to PSCEN) Broyden mixing: rms(total) = 0.80526E-01 rms(broyden)= 0.80526E-01 rms(prec ) = 0.82994E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6987 2.9751 2.9751 1.8671 1.1322 1.1322 1.2044 1.2044 1.4201 1.2649 0.8550 0.8550 1.1043 1.0404 1.0404 0.9789 0.7056 0.7056 0.7166 0.7166 0.0677 0.6294 0.0292 0.5023 0.4382 0.4382 0.4224 0.1545 0.1545 0.3469 0.3469 0.3217 0.3170 0.2598 0.2598 0.2914 0.2580 0.2580 0.2461 0.2371 0.1639 0.1708 0.1770 0.1770 0.1809 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.83775245 Ewald energy TEWEN = 353819.03262191 -Hartree energ DENC = -403723.47427802 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.16721752 PAW double counting = 66464.76541583 -64844.87474115 entropy T*S EENTRO = -0.00022968 eigenvalues EBANDS = -2528.47443864 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.07004646 eV energy without entropy = -404.06981678 energy(sigma->0) = -404.06996990 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 85) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10989 total energy-change (2. order) :-0.2132879E-02 (-0.4580636E-04) number of electron 674.0000014 magnetization 1.0651877 augmentation part 200.3922788 magnetization 0.8013325 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.166305 electrons x Angstroem Tr[quadrupol] -14470.181495 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000809 eV added-field ion interaction -5.391666 eV (added to PSCEN) Broyden mixing: rms(total) = 0.82398E-01 rms(broyden)= 0.82396E-01 rms(prec ) = 0.84494E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7162 3.1393 3.1393 1.5970 1.5049 1.5049 1.3150 1.0166 1.0166 0.9443 0.9443 1.0868 1.0868 0.9280 0.9280 0.6489 0.6489 0.6787 0.6461 0.6461 0.0490 0.0490 0.4375 0.1658 0.1658 0.4083 0.3600 0.3600 0.2680 0.2680 0.1656 0.1759 0.1808 0.1808 0.3408 0.3142 0.2978 0.2900 0.2645 0.2420 0.2458 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.25979540 Ewald energy TEWEN = 353819.03262191 -Hartree energ DENC = -403723.46125198 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.16874165 PAW double counting = 66460.28760155 -64840.39400624 entropy T*S EENTRO = -0.00005862 eigenvalues EBANDS = -2529.91625633 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.07217934 eV energy without entropy = -404.07212072 energy(sigma->0) = -404.07215980 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 86) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13881 total energy-change (2. order) : 0.3880454E-02 (-0.1838589E-03) number of electron 674.0000014 magnetization 1.1125819 augmentation part 200.3868915 magnetization 0.8707527 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.167988 electrons x Angstroem Tr[quadrupol] -14470.233433 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000826 eV added-field ion interaction -6.448657 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83081E-01 rms(broyden)= 0.83080E-01 rms(prec ) = 0.86219E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7085 3.2341 2.9098 1.5977 1.5977 1.5927 1.0421 1.0421 1.3391 0.9626 0.9626 1.0627 1.0627 0.9225 0.9225 0.6478 0.6478 0.6558 0.6558 0.6637 0.0573 0.0573 0.1657 0.1657 0.4378 0.4090 0.4090 0.3521 0.3521 0.2704 0.2704 0.1664 0.1712 0.1810 0.1810 0.2046 0.2391 0.2513 0.2686 0.3096 0.3182 0.2903 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.20278864 Ewald energy TEWEN = 353819.03262191 -Hartree energ DENC = -403725.62822365 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.17339157 PAW double counting = 66466.92994067 -64847.03298174 entropy T*S EENTRO = -0.00029016 eigenvalues EBANDS = -2526.69617943 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.06829889 eV energy without entropy = -404.06800873 energy(sigma->0) = -404.06820217 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 87) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13283 total energy-change (2. order) :-0.1048960E-01 (-0.1433553E-03) number of electron 674.0000014 magnetization 0.9384685 augmentation part 200.3852175 magnetization 0.6795460 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.159522 electrons x Angstroem Tr[quadrupol] -14470.036508 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000744 eV added-field ion interaction -6.123660 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78555E-01 rms(broyden)= 0.78551E-01 rms(prec ) = 0.81442E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7170 2.9910 2.9910 1.8843 1.2047 1.2047 1.4504 1.4504 1.5106 0.9819 0.9819 0.9734 0.9734 0.9931 0.9931 0.6840 0.6840 0.7142 0.6884 0.6884 0.0849 0.0849 0.5318 0.2060 0.2060 0.4150 0.4150 0.4099 0.4099 0.1790 0.1790 0.1644 0.1701 0.1827 0.2351 0.2351 0.3187 0.3096 0.2892 0.2892 0.2373 0.2668 0.2511 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.52786643 Ewald energy TEWEN = 353819.03262191 -Hartree energ DENC = -403722.09506369 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.15234723 PAW double counting = 66470.17604478 -64850.27619053 entropy T*S EENTRO = -0.00016171 eigenvalues EBANDS = -2530.54688623 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.07878849 eV energy without entropy = -404.07862678 energy(sigma->0) = -404.07873458 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 88) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15371 total energy-change (2. order) :-0.2035434E-01 (-0.5740594E-03) number of electron 674.0000014 magnetization 0.6572143 augmentation part 200.3745768 magnetization 0.4556170 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.166770 electrons x Angstroem Tr[quadrupol] -14470.091335 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000814 eV added-field ion interaction -4.909182 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83009E-01 rms(broyden)= 0.83004E-01 rms(prec ) = 0.87641E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7265 3.1791 3.0133 2.0320 1.5677 1.4090 1.4090 1.2679 1.2679 1.0699 1.0699 0.9336 0.9336 0.9938 0.9938 0.8259 0.6634 0.6634 0.7021 0.7021 0.0804 0.0804 0.2845 0.2845 0.5583 0.4182 0.4182 0.4252 0.4252 0.3467 0.1541 0.1668 0.1668 0.1698 0.1837 0.1940 0.3100 0.2933 0.2933 0.2743 0.2743 0.2444 0.2489 0.2489 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.74227520 Ewald energy TEWEN = 353819.03262191 -Hartree energ DENC = -403722.85539161 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.14010087 PAW double counting = 66461.17300776 -64841.27716629 entropy T*S EENTRO = -0.00094878 eigenvalues EBANDS = -2531.00427520 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.09914283 eV energy without entropy = -404.09819405 energy(sigma->0) = -404.09882657 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 89) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16663 total energy-change (2. order) : 0.5551820E-02 (-0.1649059E-02) number of electron 674.0000014 magnetization 0.5607329 augmentation part 200.3627842 magnetization 0.4418157 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.174559 electrons x Angstroem Tr[quadrupol] -14470.009756 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000891 eV added-field ion interaction -4.617660 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92778E-01 rms(broyden)= 0.92766E-01 rms(prec ) = 0.99668E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7136 3.5196 2.5760 1.4516 1.4516 1.6350 1.5662 1.3743 1.3743 1.0568 1.0568 1.1220 1.0927 0.7998 0.7998 0.8441 0.4078 0.4078 0.7231 0.0772 0.0772 0.6818 0.5628 0.5628 0.4179 0.4179 0.5224 0.5224 0.4222 0.1229 0.1639 0.1707 0.1707 0.1831 0.1956 0.3385 0.3290 0.3290 0.3096 0.2457 0.2457 0.2747 0.2747 0.2535 0.2675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.03371976 Ewald energy TEWEN = 353819.03262191 -Hartree energ DENC = -403722.83359417 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.15529545 PAW double counting = 66452.46999075 -64832.57810989 entropy T*S EENTRO = -0.00115319 eigenvalues EBANDS = -2531.32299495 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.09359101 eV energy without entropy = -404.09243782 energy(sigma->0) = -404.09320661 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 90) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16323 total energy-change (2. order) :-0.3178669E-01 (-0.1914364E-02) number of electron 674.0000014 magnetization 0.3091014 augmentation part 200.3449753 magnetization 0.2249463 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.162955 electrons x Angstroem Tr[quadrupol] -14469.761226 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000777 eV added-field ion interaction -3.824494 eV (added to PSCEN) Broyden mixing: rms(total) = 0.81137E-01 rms(broyden)= 0.81097E-01 rms(prec ) = 0.92751E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7224 3.9896 1.7252 1.7252 1.6985 1.1470 1.1470 1.3105 1.2435 1.0759 1.0759 1.0394 0.9763 0.9763 0.8166 0.8166 0.6557 0.6557 0.5826 0.5826 0.2884 0.2884 0.0838 0.0838 0.5189 0.4543 0.4543 0.1626 0.1720 0.1720 0.1783 0.1905 0.3377 0.2997 0.2997 0.3145 0.3145 0.2855 0.2489 0.2489 0.2588 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.82700021 Ewald energy TEWEN = 353819.03262191 -Hartree energ DENC = -403718.68019119 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.11339793 PAW double counting = 66470.24930067 -64850.36119534 entropy T*S EENTRO = -0.00105483 eigenvalues EBANDS = -2536.25589037 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.12537770 eV energy without entropy = -404.12432287 energy(sigma->0) = -404.12502609 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 91) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17302 total energy-change (2. order) : 0.2359497E-02 (-0.2641028E-02) number of electron 674.0000014 magnetization 0.2556677 augmentation part 200.3177532 magnetization 0.2570466 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.164565 electrons x Angstroem Tr[quadrupol] -14469.796098 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000792 eV added-field ion interaction -3.862267 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92289E-01 rms(broyden)= 0.92204E-01 rms(prec ) = 0.10775E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7312 3.9959 1.9719 1.9719 1.3576 1.3576 1.6278 1.3057 1.2527 0.9974 0.9974 1.0348 0.9879 0.9879 0.8289 0.8289 0.6790 0.6790 0.5943 0.5943 0.2332 0.2332 0.0833 0.0833 0.5229 0.4515 0.4515 0.3950 0.3308 0.3308 0.1620 0.1890 0.1699 0.1755 0.1738 0.3211 0.3147 0.2791 0.2791 0.2419 0.2491 0.2584 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.78921135 Ewald energy TEWEN = 353819.03262191 -Hartree energ DENC = -403721.16652707 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.11167095 PAW double counting = 66489.11713189 -64869.23428078 entropy T*S EENTRO = -0.00069407 eigenvalues EBANDS = -2533.72278569 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.12301820 eV energy without entropy = -404.12232413 energy(sigma->0) = -404.12278684 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 92) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16401 total energy-change (2. order) :-0.2997741E-01 (-0.1175455E-02) number of electron 674.0000014 magnetization 0.2038499 augmentation part 200.3038616 magnetization 0.2211418 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.158478 electrons x Angstroem Tr[quadrupol] -14469.561936 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000735 eV added-field ion interaction -3.719409 eV (added to PSCEN) Broyden mixing: rms(total) = 0.97204E-01 rms(broyden)= 0.97141E-01 rms(prec ) = 0.11656E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7559 3.9873 2.5518 2.5518 1.3430 1.3430 1.5630 1.3965 1.2770 0.9986 0.9986 1.0268 1.0076 1.0076 0.8662 0.8662 0.7882 0.7079 0.5940 0.5940 0.0819 0.0819 0.5595 0.2499 0.2499 0.4503 0.4503 0.4246 0.3361 0.3361 0.1607 0.1699 0.1755 0.1736 0.3289 0.3161 0.1892 0.2326 0.2326 0.2505 0.2801 0.2801 0.2699 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.93212720 Ewald energy TEWEN = 353819.03262191 -Hartree energ DENC = -403717.78674625 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.07045535 PAW double counting = 66500.28063202 -64880.40238274 entropy T*S EENTRO = -0.00039768 eigenvalues EBANDS = -2537.22993874 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.15299561 eV energy without entropy = -404.15259793 energy(sigma->0) = -404.15286305 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 93) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15620 total energy-change (2. order) :-0.1914410E-01 (-0.5875082E-03) number of electron 674.0000014 magnetization 0.1978171 augmentation part 200.3019395 magnetization 0.2184190 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.152036 electrons x Angstroem Tr[quadrupol] -14469.384584 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000676 eV added-field ion interaction -3.568220 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99978E-01 rms(broyden)= 0.99943E-01 rms(prec ) = 0.11952E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7746 3.9794 3.0021 3.0021 1.5316 1.5316 1.3024 1.3024 1.0812 1.0812 1.2608 1.0522 1.0522 1.0338 0.8075 0.8075 0.7891 0.7891 0.5763 0.5763 0.0848 0.0848 0.4118 0.4118 0.5237 0.4372 0.4372 0.3859 0.3859 0.1556 0.1683 0.1683 0.1751 0.1869 0.2074 0.2074 0.3346 0.3225 0.3225 0.2512 0.2599 0.2599 0.2822 0.2822 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.08337477 Ewald energy TEWEN = 353819.03262191 -Hartree energ DENC = -403714.42074420 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.03706913 PAW double counting = 66507.42762875 -64887.54398206 entropy T*S EENTRO = -0.00037473 eigenvalues EBANDS = -2540.73836661 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.17213972 eV energy without entropy = -404.17176499 energy(sigma->0) = -404.17201481 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 94) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17004 total energy-change (2. order) :-0.3055658E-01 (-0.1921846E-02) number of electron 674.0000014 magnetization 0.1480386 augmentation part 200.2989426 magnetization 0.1583850 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.131754 electrons x Angstroem Tr[quadrupol] -14468.964611 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000508 eV added-field ion interaction -3.092207 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10225E+00 rms(broyden)= 0.10215E+00 rms(prec ) = 0.12164E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7978 4.4683 3.2151 3.2151 1.5757 1.5757 1.3969 1.3969 1.0634 1.0634 1.2471 1.0877 1.0877 1.0330 0.8065 0.8065 0.7441 0.7441 0.5831 0.5831 0.6361 0.6361 0.0893 0.0893 0.4758 0.4758 0.4622 0.3470 0.3470 0.1561 0.1670 0.1670 0.1744 0.1886 0.1801 0.2217 0.2722 0.2722 0.3368 0.3077 0.3077 0.3027 0.2509 0.2788 0.2666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.55955634 Ewald energy TEWEN = 353819.03262191 -Hartree energ DENC = -403706.55257407 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.97338054 PAW double counting = 66523.47621043 -64903.57809507 entropy T*S EENTRO = -0.00027760 eigenvalues EBANDS = -2549.06415210 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.20269630 eV energy without entropy = -404.20241870 energy(sigma->0) = -404.20260376 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 95) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17358 total energy-change (2. order) :-0.3356287E-01 (-0.3313253E-02) number of electron 674.0000014 magnetization 0.1675021 augmentation part 200.3112386 magnetization 0.1839123 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.101189 electrons x Angstroem Tr[quadrupol] -14468.376341 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000300 eV added-field ion interaction -2.978670 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10447E+00 rms(broyden)= 0.10421E+00 rms(prec ) = 0.11940E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7651 4.5882 2.6161 2.6161 1.3632 1.3632 1.6017 1.2000 1.2000 1.0286 0.9643 0.9643 0.8876 0.8876 0.7115 0.7115 0.7032 0.7032 0.6778 0.1005 0.1005 0.4728 0.3840 0.3840 0.4332 0.1282 0.3729 0.3729 0.3496 0.1675 0.1675 0.1878 0.1878 0.1775 0.1799 0.2950 0.2950 0.2808 0.2558 0.2577 0.2659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.67330114 Ewald energy TEWEN = 353819.03262191 -Hartree energ DENC = -403695.47024999 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.90352490 PAW double counting = 66542.96475407 -64923.04839066 entropy T*S EENTRO = -0.00067168 eigenvalues EBANDS = -2560.24178219 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.23625917 eV energy without entropy = -404.23558749 energy(sigma->0) = -404.23603528 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 96) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15268 total energy-change (2. order) :-0.1439424E-01 (-0.3987025E-03) number of electron 674.0000014 magnetization 0.1474555 augmentation part 200.3227871 magnetization 0.1612607 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.091660 electrons x Angstroem Tr[quadrupol] -14468.259774 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000246 eV added-field ion interaction -2.971654 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10877E+00 rms(broyden)= 0.10870E+00 rms(prec ) = 0.12015E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7767 5.0985 2.5223 2.5223 1.4287 1.4287 1.6340 1.2565 1.2565 1.0770 0.9828 0.9828 0.8759 0.8759 0.7426 0.7426 0.7367 0.7367 0.1112 0.1112 0.6335 0.4260 0.4260 0.4814 0.4814 0.4009 0.3768 0.3438 0.1396 0.1641 0.1719 0.1719 0.1744 0.1906 0.1881 0.2940 0.2940 0.2984 0.2813 0.2683 0.2571 0.2571 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.68037137 Ewald energy TEWEN = 353819.03262191 -Hartree energ DENC = -403692.85950507 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.88584391 PAW double counting = 66546.45565889 -64926.53146817 entropy T*S EENTRO = -0.00102620 eigenvalues EBANDS = -2562.86378338 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.25065342 eV energy without entropy = -404.24962722 energy(sigma->0) = -404.25031135 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 97) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16617 total energy-change (2. order) :-0.1326877E-01 (-0.1536525E-02) number of electron 674.0000014 magnetization 0.1512604 augmentation part 200.3457121 magnetization 0.2179737 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.076546 electrons x Angstroem Tr[quadrupol] -14467.970732 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000171 eV added-field ion interaction -2.710037 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15106E+00 rms(broyden)= 0.15089E+00 rms(prec ) = 0.15960E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7725 5.0953 2.3406 2.3406 1.9136 1.6407 1.6407 1.1186 1.1186 1.1530 1.1530 1.1434 0.8784 0.8784 0.1307 0.7238 0.7238 0.6382 0.6382 0.6070 0.6070 0.5480 0.1041 0.1041 0.4395 0.3879 0.3879 0.3705 0.1649 0.1663 0.1745 0.1797 0.1929 0.1929 0.3421 0.2521 0.2521 0.3016 0.3016 0.2993 0.2804 0.2615 0.2575 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.94206213 Ewald energy TEWEN = 353819.03262191 -Hartree energ DENC = -403687.37240028 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.87428491 PAW double counting = 66562.77097467 -64942.84146379 entropy T*S EENTRO = -0.00171415 eigenvalues EBANDS = -2568.61892090 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.26392218 eV energy without entropy = -404.26220803 energy(sigma->0) = -404.26335080 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 98) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13072 total energy-change (2. order) :-0.2407125E-02 (-0.2661239E-03) number of electron 674.0000014 magnetization 0.1632434 augmentation part 200.3375524 magnetization 0.2043006 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.080263 electrons x Angstroem Tr[quadrupol] -14468.024530 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000188 eV added-field ion interaction -2.841620 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13020E+00 rms(broyden)= 0.13019E+00 rms(prec ) = 0.13976E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7874 5.1064 2.0706 2.0706 2.3039 2.3039 1.9088 1.1462 1.1462 1.1623 1.1623 1.0969 0.1629 0.8765 0.8765 0.6071 0.6071 0.7319 0.6928 0.6928 0.6138 0.6138 0.4523 0.4523 0.0812 0.0812 0.4107 0.4107 0.3680 0.3464 0.3464 0.1640 0.1668 0.1740 0.1757 0.1897 0.1868 0.2991 0.2809 0.2809 0.2734 0.2611 0.2546 0.2469 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.81046241 Ewald energy TEWEN = 353819.03262191 -Hartree energ DENC = -403688.45069226 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.86777796 PAW double counting = 66555.83374197 -64935.90565017 entropy T*S EENTRO = -0.00158316 eigenvalues EBANDS = -2567.40364129 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.26632931 eV energy without entropy = -404.26474615 energy(sigma->0) = -404.26580159 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 99) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11126 total energy-change (2. order) :-0.3377045E-02 (-0.5716750E-04) number of electron 674.0000014 magnetization 0.1883402 augmentation part 200.3375147 magnetization 0.2165352 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.080637 electrons x Angstroem Tr[quadrupol] -14468.034231 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000190 eV added-field ion interaction -2.854888 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12333E+00 rms(broyden)= 0.12332E+00 rms(prec ) = 0.13297E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8051 5.0989 2.4163 2.4163 2.3219 2.3219 2.0045 1.0900 1.0900 1.2400 1.1187 1.1187 0.1920 0.8841 0.8841 0.6864 0.6864 0.7755 0.7755 0.6517 0.6517 0.6728 0.4759 0.4759 0.0977 0.0977 0.4271 0.4271 0.3725 0.3725 0.1639 0.1639 0.1743 0.1818 0.1879 0.1879 0.3258 0.3016 0.3016 0.2558 0.2558 0.2856 0.2751 0.2565 0.2614 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.79719252 Ewald energy TEWEN = 353819.03262191 -Hartree energ DENC = -403688.48211162 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.86333105 PAW double counting = 66552.73383864 -64932.80680016 entropy T*S EENTRO = -0.00160140 eigenvalues EBANDS = -2567.35681061 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.26970635 eV energy without entropy = -404.26810496 energy(sigma->0) = -404.26917255 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 100) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15861 total energy-change (2. order) :-0.2151257E-01 (-0.8133306E-03) number of electron 674.0000014 magnetization 0.2571557 augmentation part 200.3404150 magnetization 0.2321991 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.082311 electrons x Angstroem Tr[quadrupol] -14468.073880 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000198 eV added-field ion interaction -2.914160 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99320E-01 rms(broyden)= 0.99205E-01 rms(prec ) = 0.10827E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7834 5.4222 2.7136 2.7136 1.5383 1.5383 1.2627 1.2627 1.0840 1.0840 1.1214 1.1214 0.6415 0.6415 0.8641 0.8067 0.1468 0.6256 0.6249 0.5596 0.4594 0.3639 0.3639 0.1830 0.1830 0.3786 0.2619 0.2619 0.3303 0.3303 0.1599 0.1699 0.1729 0.1775 0.2091 0.1909 0.2485 0.2964 0.2649 0.2811 0.2777 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.73791288 Ewald energy TEWEN = 353819.03262191 -Hartree energ DENC = -403688.59435671 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.83772863 PAW double counting = 66537.38646467 -64917.46187190 entropy T*S EENTRO = -0.00159176 eigenvalues EBANDS = -2567.17875995 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.29121892 eV energy without entropy = -404.28962716 energy(sigma->0) = -404.29068833 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 101) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14530 total energy-change (2. order) :-0.3362528E-01 (-0.1999100E-03) number of electron 674.0000014 magnetization 0.3183587 augmentation part 200.3629070 magnetization 0.2331421 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.077484 electrons x Angstroem Tr[quadrupol] -14467.991337 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000176 eV added-field ion interaction -2.743246 eV (added to PSCEN) Broyden mixing: rms(total) = 0.93255E-01 rms(broyden)= 0.93212E-01 rms(prec ) = 0.99196E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7639 5.4916 1.9936 1.9936 1.7672 1.7672 1.3538 1.3538 1.0585 1.0585 1.1044 1.1044 0.2450 0.7568 0.7568 0.2045 0.2045 0.8543 0.7982 0.6187 0.6187 0.5087 0.5087 0.5438 0.4464 0.1163 0.3698 0.3698 0.1901 0.1879 0.1655 0.1677 0.1726 0.1767 0.3234 0.3234 0.2558 0.2558 0.2653 0.2801 0.2948 0.2948 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.90884931 Ewald energy TEWEN = 353819.03262191 -Hartree energ DENC = -403685.73626977 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.80002880 PAW double counting = 66527.85982444 -64907.93502555 entropy T*S EENTRO = -0.00168362 eigenvalues EBANDS = -2570.20382304 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.32484420 eV energy without entropy = -404.32316058 energy(sigma->0) = -404.32428299 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 102) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14520 total energy-change (2. order) :-0.3776209E-01 (-0.3148374E-03) number of electron 674.0000014 magnetization 0.3151481 augmentation part 200.3677789 magnetization 0.1794640 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.078775 electrons x Angstroem Tr[quadrupol] -14467.999079 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000182 eV added-field ion interaction -2.318900 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75564E-01 rms(broyden)= 0.75505E-01 rms(prec ) = 0.80354E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7803 5.7391 2.5407 2.2106 1.7007 1.4714 1.4714 1.0275 1.0275 1.3313 0.3951 1.0330 1.0330 0.9119 0.9119 0.1926 0.1926 0.8438 0.5936 0.5936 0.7307 0.6294 0.5817 0.5817 0.4290 0.1186 0.4088 0.3895 0.3408 0.3267 0.3267 0.1896 0.1879 0.1644 0.1708 0.1708 0.1768 0.2953 0.2879 0.2794 0.2560 0.2560 0.2545 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.33318980 Ewald energy TEWEN = 353819.03262191 -Hartree energ DENC = -403685.64341441 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.76772110 PAW double counting = 66514.97741248 -64895.06317972 entropy T*S EENTRO = -0.00098982 eigenvalues EBANDS = -2570.71660096 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.36260630 eV energy without entropy = -404.36161648 energy(sigma->0) = -404.36227636 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 103) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16791 total energy-change (2. order) :-0.5293875E-01 (-0.1401781E-02) number of electron 674.0000014 magnetization 0.2844900 augmentation part 200.3799382 magnetization 0.1066498 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.088531 electrons x Angstroem Tr[quadrupol] -14467.863508 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000229 eV added-field ion interaction -6.039954 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55338E-01 rms(broyden)= 0.55088E-01 rms(prec ) = 0.58305E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7939 6.4373 2.1885 2.1885 2.0857 1.0982 1.0982 1.4721 1.4721 1.3504 0.3488 1.0216 1.0216 0.9756 0.9756 0.2176 0.2176 0.5624 0.5624 0.7511 0.6879 0.6879 0.6211 0.6211 0.4594 0.4594 0.1200 0.4013 0.3790 0.1881 0.1881 0.1645 0.1709 0.1709 0.1759 0.3492 0.3149 0.3149 0.2923 0.2872 0.2735 0.2551 0.2551 0.2551 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.61208767 Ewald energy TEWEN = 353819.03262191 -Hartree energ DENC = -403686.62978547 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.73401960 PAW double counting = 66491.67424715 -64871.77304744 entropy T*S EENTRO = 0.00010468 eigenvalues EBANDS = -2566.01642647 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.41554505 eV energy without entropy = -404.41564973 energy(sigma->0) = -404.41557994 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 104) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13717 total energy-change (2. order) :-0.3876818E-01 (-0.1062700E-03) number of electron 674.0000014 magnetization 0.2600406 augmentation part 200.3817433 magnetization 0.0806661 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.091378 electrons x Angstroem Tr[quadrupol] -14467.739729 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000244 eV added-field ion interaction -7.597376 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48771E-01 rms(broyden)= 0.48745E-01 rms(prec ) = 0.51766E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8415 7.6858 2.4026 2.4026 1.5202 1.5202 1.9423 1.3485 1.3485 1.3911 0.3500 1.0673 1.0673 0.9273 0.9273 0.6162 0.6162 0.8200 0.8200 0.7550 0.1975 0.1975 0.5883 0.5615 0.5615 0.4494 0.4494 0.1230 0.1877 0.1870 0.1652 0.1710 0.1710 0.1761 0.3738 0.3668 0.3271 0.3271 0.2510 0.2554 0.2554 0.2706 0.2871 0.2914 0.3047 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.05465052 Ewald energy TEWEN = 353819.03262191 -Hartree energ DENC = -403685.75116849 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.69774435 PAW double counting = 66486.22415344 -64866.32417507 entropy T*S EENTRO = 0.00019363 eigenvalues EBANDS = -2565.33896684 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.45431323 eV energy without entropy = -404.45450687 energy(sigma->0) = -404.45437778 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 105) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11781 total energy-change (2. order) :-0.2855397E-01 (-0.4679825E-04) number of electron 674.0000014 magnetization 0.2960399 augmentation part 200.3771279 magnetization 0.1248437 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.094817 electrons x Angstroem Tr[quadrupol] -14467.672639 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000263 eV added-field ion interaction -8.449080 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39280E-01 rms(broyden)= 0.39277E-01 rms(prec ) = 0.43345E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8198 6.8267 2.3056 2.3056 1.5508 1.4156 1.2652 1.2652 1.2245 0.9040 0.9040 0.7362 0.7362 1.0610 0.9910 0.8758 0.7373 0.7373 0.0934 0.6286 0.5779 0.5532 0.4362 0.4362 0.1122 0.3950 0.3604 0.3390 0.1666 0.1707 0.1707 0.1801 0.1921 0.1843 0.3164 0.3006 0.2920 0.2546 0.2603 0.2603 0.2704 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.20292836 Ewald energy TEWEN = 353819.03262191 -Hartree energ DENC = -403685.62920987 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.66702835 PAW double counting = 66482.23623309 -64862.33566202 entropy T*S EENTRO = -0.00000139 eigenvalues EBANDS = -2564.60743895 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.48286721 eV energy without entropy = -404.48286581 energy(sigma->0) = -404.48286674 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 106) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17172 total energy-change (2. order) :-0.8427775E-02 (-0.2541639E-02) number of electron 674.0000014 magnetization 0.2547540 augmentation part 200.4036352 magnetization 0.0325661 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.112137 electrons x Angstroem Tr[quadrupol] -14467.798848 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000368 eV added-field ion interaction -9.992384 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12414E-01 rms(broyden)= 0.11290E-01 rms(prec ) = 0.11787E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8131 6.9757 2.1862 2.1862 1.5884 1.4048 1.2526 1.2526 1.2493 0.9853 0.9853 1.1241 0.7303 0.7303 0.9409 0.8819 0.7514 0.7514 0.0929 0.6481 0.5998 0.5542 0.4802 0.4296 0.4296 0.1124 0.3700 0.1662 0.1755 0.1712 0.1712 0.1864 0.1929 0.3375 0.3235 0.2988 0.2970 0.2543 0.2591 0.2591 0.2747 0.2747 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.65951938 Ewald energy TEWEN = 353819.03262191 -Hartree energ DENC = -403688.67762341 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.69731992 PAW double counting = 66444.68200075 -64824.79615499 entropy T*S EENTRO = 0.00166998 eigenvalues EBANDS = -2560.04128184 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.49129498 eV energy without entropy = -404.49296496 energy(sigma->0) = -404.49185164 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 107) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12677 total energy-change (2. order) :-0.5751971E-02 (-0.6671720E-04) number of electron 674.0000014 magnetization 0.2306167 augmentation part 200.4054407 magnetization 0.0175417 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.113069 electrons x Angstroem Tr[quadrupol] -14467.817551 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000374 eV added-field ion interaction -10.075439 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92079E-02 rms(broyden)= 0.91395E-02 rms(prec ) = 0.93921E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8180 6.9779 2.1761 2.1761 1.8600 1.4130 1.2466 1.2466 1.0982 1.0982 1.1486 1.1486 0.7222 0.7222 0.9502 0.9502 0.0931 0.8318 0.6484 0.6484 0.6595 0.6033 0.5483 0.4441 0.4441 0.1099 0.3681 0.3378 0.3378 0.1922 0.1858 0.1778 0.1665 0.1701 0.1706 0.3379 0.3156 0.2526 0.2598 0.2598 0.2718 0.2898 0.2985 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.57645771 Ewald energy TEWEN = 353819.03262191 -Hartree energ DENC = -403688.64621572 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.69091320 PAW double counting = 66445.43685861 -64825.54740767 entropy T*S EENTRO = 0.00166589 eigenvalues EBANDS = -2559.99257419 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.49704695 eV energy without entropy = -404.49871284 energy(sigma->0) = -404.49760225 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 108) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9235 total energy-change (2. order) :-0.2129146E-02 (-0.1483986E-04) number of electron 674.0000014 magnetization 0.2092624 augmentation part 200.4068628 magnetization 0.0018086 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.113808 electrons x Angstroem Tr[quadrupol] -14467.828065 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000379 eV added-field ion interaction -10.141314 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89848E-02 rms(broyden)= 0.89834E-02 rms(prec ) = 0.92283E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8296 7.0012 2.2750 2.2170 2.2170 1.3359 1.3359 1.3819 1.2589 1.2589 0.7533 0.7533 0.9023 0.9023 1.0376 1.0376 0.0929 0.8454 0.6695 0.6695 0.6804 0.5988 0.5480 0.4928 0.4928 0.1112 0.3962 0.3962 0.3687 0.1669 0.1683 0.1705 0.1780 0.1865 0.1934 0.3482 0.3163 0.2513 0.2595 0.2595 0.2741 0.2741 0.3034 0.2915 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.51057751 Ewald energy TEWEN = 353819.03262191 -Hartree energ DENC = -403688.65246551 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.68562630 PAW double counting = 66446.35113118 -64826.46074841 entropy T*S EENTRO = 0.00171586 eigenvalues EBANDS = -2559.91826824 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.49917610 eV energy without entropy = -404.50089195 energy(sigma->0) = -404.49974805 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 109) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10364 total energy-change (2. order) :-0.9568248E-03 (-0.3799166E-04) number of electron 674.0000014 magnetization 0.2051495 augmentation part 200.4062164 magnetization 0.0035188 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.114464 electrons x Angstroem Tr[quadrupol] -14467.846180 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000383 eV added-field ion interaction -9.858299 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87727E-02 rms(broyden)= 0.87604E-02 rms(prec ) = 0.89175E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8325 6.9754 2.4179 2.1573 2.1573 1.4485 1.4485 1.3481 1.3481 1.3517 0.7500 0.7500 0.9185 0.9185 1.0539 0.9789 0.8769 0.0927 0.6829 0.6829 0.6636 0.6636 0.6166 0.5809 0.4708 0.4708 0.1072 0.3716 0.3637 0.3637 0.1689 0.1689 0.1668 0.1783 0.1868 0.1924 0.3297 0.3086 0.3034 0.2810 0.2810 0.2512 0.2580 0.2580 0.2658 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.79358858 Ewald energy TEWEN = 353819.03262191 -Hartree energ DENC = -403688.74562811 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.68126322 PAW double counting = 66447.49440581 -64827.60547202 entropy T*S EENTRO = 0.00170762 eigenvalues EBANDS = -2560.10325327 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.50013292 eV energy without entropy = -404.50184054 energy(sigma->0) = -404.50070213 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 110) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8096 total energy-change (2. order) :-0.1411061E-02 (-0.6037081E-05) number of electron 674.0000014 magnetization 0.2015602 augmentation part 200.4051073 magnetization 0.0027387 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.116537 electrons x Angstroem Tr[quadrupol] -14467.887839 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000397 eV added-field ion interaction -9.689076 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87575E-02 rms(broyden)= 0.87535E-02 rms(prec ) = 0.89789E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8274 6.0807 2.7567 2.0109 2.0109 1.4093 1.4093 0.8259 0.8259 1.1645 1.1645 0.8761 0.8761 0.0972 0.9724 0.9724 0.9362 0.8596 0.6648 0.6185 0.6185 0.6037 0.5483 0.1274 0.4295 0.3838 0.3838 0.1677 0.1705 0.1730 0.1804 0.2070 0.2358 0.3282 0.3282 0.3081 0.3045 0.2572 0.2597 0.2782 0.2708 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.96279736 Ewald energy TEWEN = 353819.03262191 -Hartree energ DENC = -403689.41920672 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.68148448 PAW double counting = 66447.84522697 -64827.95915060 entropy T*S EENTRO = 0.00168652 eigenvalues EBANDS = -2559.59763722 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.50154398 eV energy without entropy = -404.50323051 energy(sigma->0) = -404.50210616 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 111) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6971 total energy-change (2. order) :-0.6549556E-03 (-0.1640751E-05) number of electron 674.0000014 magnetization 0.1978512 augmentation part 200.4050120 magnetization 0.0002938 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.118023 electrons x Angstroem Tr[quadrupol] -14467.905052 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000408 eV added-field ion interaction -9.812613 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86829E-02 rms(broyden)= 0.86826E-02 rms(prec ) = 0.89582E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8306 6.2566 2.9466 1.9939 1.9939 1.4355 1.4355 0.8210 0.8210 1.1885 0.9478 0.9478 1.0995 1.0555 0.9107 0.9107 0.9276 0.1036 0.6915 0.6915 0.6293 0.5301 0.5301 0.5260 0.1297 0.3876 0.3876 0.3495 0.1673 0.1724 0.1724 0.1806 0.2087 0.2215 0.3203 0.3124 0.3014 0.2922 0.2561 0.2573 0.2737 0.2714 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.83924992 Ewald energy TEWEN = 353819.03262191 -Hartree energ DENC = -403689.78645254 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.68174396 PAW double counting = 66447.06833124 -64827.18275516 entropy T*S EENTRO = 0.00167998 eigenvalues EBANDS = -2559.10725157 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.50219894 eV energy without entropy = -404.50387891 energy(sigma->0) = -404.50275893 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 112) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6814 total energy-change (2. order) :-0.1199138E-02 (-0.1088047E-05) number of electron 674.0000014 magnetization 0.1935543 augmentation part 200.4041631 magnetization -0.0014034 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.119694 electrons x Angstroem Tr[quadrupol] -14467.949850 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000419 eV added-field ion interaction -9.594434 eV (added to PSCEN) Broyden mixing: rms(total) = 0.93706E-02 rms(broyden)= 0.93700E-02 rms(prec ) = 0.97415E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8274 6.2034 3.0155 2.0661 2.0661 1.4259 1.4259 1.2987 1.1430 1.1430 0.8610 0.8610 1.0398 1.0398 0.1308 0.9263 0.7886 0.7886 0.6932 0.6932 0.6458 0.5482 0.5030 0.5030 0.4194 0.1304 0.3710 0.2958 0.2958 0.1672 0.1726 0.1722 0.1809 0.2106 0.2177 0.3359 0.3150 0.3150 0.2828 0.2721 0.2721 0.2562 0.2589 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.05741774 Ewald energy TEWEN = 353819.03262191 -Hartree energ DENC = -403690.36382680 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.68129601 PAW double counting = 66446.85391888 -64826.96833229 entropy T*S EENTRO = 0.00162627 eigenvalues EBANDS = -2558.74875310 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.50339808 eV energy without entropy = -404.50502434 energy(sigma->0) = -404.50394017 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 113) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7125 total energy-change (2. order) :-0.5673014E-03 (-0.2192510E-05) number of electron 674.0000014 magnetization 0.1945783 augmentation part 200.4040041 magnetization 0.0007477 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.119680 electrons x Angstroem Tr[quadrupol] -14468.184067 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000419 eV added-field ion interaction -5.308375 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10202E-01 rms(broyden)= 0.10201E-01 rms(prec ) = 0.10537E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8275 6.1873 2.8113 2.2337 2.2337 1.5304 1.4169 1.4169 1.1177 1.1177 0.9077 0.9077 1.0107 1.0107 0.1117 0.6491 0.6491 0.9060 0.7749 0.7749 0.6453 0.5979 0.5979 0.5508 0.4690 0.1267 0.4096 0.3822 0.3822 0.1672 0.1718 0.1727 0.1797 0.1979 0.2132 0.3142 0.3142 0.2983 0.2983 0.2562 0.2607 0.2607 0.2767 0.2720 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.34347655 Ewald energy TEWEN = 353819.03262191 -Hartree energ DENC = -403690.64612225 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.68030320 PAW double counting = 66446.90949698 -64827.02350151 entropy T*S EENTRO = 0.00160480 eigenvalues EBANDS = -2562.75247837 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.50396538 eV energy without entropy = -404.50557018 energy(sigma->0) = -404.50450031 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 114) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7327 total energy-change (2. order) :-0.4262560E-03 (-0.3899253E-05) number of electron 674.0000014 magnetization 0.1926720 augmentation part 200.4037384 magnetization -0.0008132 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.120357 electrons x Angstroem Tr[quadrupol] -14468.283102 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000424 eV added-field ion interaction -3.542927 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10945E-01 rms(broyden)= 0.10943E-01 rms(prec ) = 0.11313E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8434 6.1101 2.7515 2.7515 2.2402 1.7498 1.4224 1.4224 0.7697 0.7697 0.9935 0.9935 1.1237 1.1237 1.0158 1.0158 0.9382 0.0662 0.7697 0.7697 0.6633 0.6633 0.6430 0.5513 0.5033 0.5033 0.0909 0.3766 0.3766 0.1672 0.1718 0.1727 0.1798 0.1894 0.2095 0.3171 0.3171 0.3085 0.2944 0.2944 0.2546 0.2546 0.2765 0.2699 0.2639 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.10892056 Ewald energy TEWEN = 353819.03262191 -Hartree energ DENC = -403690.75484011 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.67907797 PAW double counting = 66447.20813416 -64827.32174257 entropy T*S EENTRO = 0.00159367 eigenvalues EBANDS = -2564.40879053 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.50439163 eV energy without entropy = -404.50598530 energy(sigma->0) = -404.50492286 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 115) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7036 total energy-change (2. order) :-0.2956437E-03 (-0.3072639E-05) number of electron 674.0000014 magnetization 0.1928248 augmentation part 200.4036046 magnetization -0.0000561 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.120994 electrons x Angstroem Tr[quadrupol] -14468.346478 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000428 eV added-field ion interaction -2.478685 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12053E-01 rms(broyden)= 0.12051E-01 rms(prec ) = 0.12438E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8247 3.5316 3.5316 3.5482 1.7316 1.4091 1.4091 1.4751 1.1294 1.1294 0.7825 0.7825 1.0030 1.0030 0.9130 0.9130 0.8908 0.7781 0.0149 0.6549 0.6070 0.5449 0.4903 0.0900 0.4078 0.4078 0.1674 0.1731 0.1845 0.1931 0.2253 0.3131 0.3131 0.2480 0.2758 0.2758 0.3127 0.3041 0.2866 0.2639 0.2708 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.17315740 Ewald energy TEWEN = 353819.03262191 -Hartree energ DENC = -403690.84107264 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.67784947 PAW double counting = 66447.32348314 -64827.43641665 entropy T*S EENTRO = 0.00157586 eigenvalues EBANDS = -2565.38651910 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.50468728 eV energy without entropy = -404.50626314 energy(sigma->0) = -404.50521257 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 116) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6876 total energy-change (2. order) : 0.2285941E-03 (-0.2124334E-05) number of electron 674.0000014 magnetization 0.1919630 augmentation part 200.4038014 magnetization -0.0015391 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.120490 electrons x Angstroem Tr[quadrupol] -14468.357261 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000425 eV added-field ion interaction -2.108864 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12466E-01 rms(broyden)= 0.12465E-01 rms(prec ) = 0.12792E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8185 3.5135 3.5135 3.5561 1.5090 1.5090 1.6745 1.4451 0.8280 0.8280 1.1329 1.1329 0.9849 0.9849 0.9052 0.9052 0.8755 0.8263 0.0044 0.6310 0.6310 0.5722 0.5159 0.1020 0.4073 0.4073 0.1672 0.1722 0.1853 0.1931 0.3519 0.3304 0.3304 0.2243 0.2654 0.2654 0.3154 0.3050 0.2475 0.2634 0.2698 0.2751 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.54298183 Ewald energy TEWEN = 353819.03262191 -Hartree energ DENC = -403690.66751898 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.67734751 PAW double counting = 66447.55913362 -64827.67193043 entropy T*S EENTRO = 0.00159442 eigenvalues EBANDS = -2565.92932187 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.50445868 eV energy without entropy = -404.50605310 energy(sigma->0) = -404.50499016 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 117) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5861 total energy-change (2. order) :-0.4149563E-04 (-0.9964982E-06) number of electron 674.0000014 magnetization 0.1917924 augmentation part 200.4034844 magnetization -0.0011059 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.120649 electrons x Angstroem Tr[quadrupol] -14468.341221 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000426 eV added-field ion interaction -2.471623 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12958E-01 rms(broyden)= 0.12957E-01 rms(prec ) = 0.13313E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8209 3.4431 3.4431 3.5743 1.7377 1.5861 1.5861 0.9938 0.9938 1.2665 1.2665 1.1744 0.9292 0.9292 0.9209 0.9209 0.8267 0.8267 0.7311 0.7311 0.5909 0.0395 0.5395 0.1085 0.4466 0.3944 0.3944 0.1687 0.1722 0.1804 0.1881 0.3397 0.3397 0.2186 0.2325 0.2723 0.2723 0.3167 0.3084 0.2632 0.2632 0.2688 0.2759 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.18022209 Ewald energy TEWEN = 353819.03262191 -Hartree energ DENC = -403690.69675020 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.67682803 PAW double counting = 66447.65129994 -64827.76401793 entropy T*S EENTRO = 0.00157503 eigenvalues EBANDS = -2565.53691236 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.50450018 eV energy without entropy = -404.50607521 energy(sigma->0) = -404.50502519 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 118) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4510 total energy-change (2. order) :-0.2641240E-04 (-0.2602347E-06) number of electron 674.0000014 magnetization 0.1916583 augmentation part 200.4033464 magnetization -0.0010416 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.120657 electrons x Angstroem Tr[quadrupol] -14468.323365 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000426 eV added-field ion interaction -2.831766 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13172E-01 rms(broyden)= 0.13171E-01 rms(prec ) = 0.13538E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8331 3.6514 3.6514 3.5080 1.6478 1.6478 1.7553 1.2050 1.2050 1.3037 1.3037 1.1573 0.9325 0.9325 0.9066 0.9066 0.8264 0.8264 0.7028 0.7028 0.7056 0.5449 0.0473 0.4671 0.0939 0.3967 0.3967 0.3708 0.1684 0.1740 0.1811 0.1811 0.1928 0.3406 0.3029 0.3029 0.2240 0.3167 0.3085 0.2577 0.2687 0.2687 0.2631 0.2759 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.82007914 Ewald energy TEWEN = 353819.03262191 -Hartree energ DENC = -403690.69809858 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.67663108 PAW double counting = 66447.66221485 -64827.77489871 entropy T*S EENTRO = 0.00156796 eigenvalues EBANDS = -2565.17527757 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.50452659 eV energy without entropy = -404.50609456 energy(sigma->0) = -404.50504925 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 119) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3413 total energy-change (2. order) :-0.1288114E-04 (-0.5332582E-07) number of electron 674.0000014 magnetization 0.1918218 augmentation part 200.4033587 magnetization -0.0008547 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.120685 electrons x Angstroem Tr[quadrupol] -14468.323647 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000426 eV added-field ion interaction -2.832434 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13095E-01 rms(broyden)= 0.13095E-01 rms(prec ) = 0.13462E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8249 3.5860 3.5860 3.4708 2.0348 1.7777 1.7777 1.2829 1.2829 1.2237 1.2237 1.1168 0.9566 0.9566 0.9349 0.9349 0.8918 0.7266 0.7106 0.7106 0.6410 0.0218 0.5506 0.1050 0.1050 0.4193 0.4193 0.4247 0.3880 0.1684 0.1757 0.1757 0.1818 0.1926 0.2232 0.3094 0.3094 0.3378 0.3169 0.3096 0.2548 0.2638 0.2717 0.2717 0.2741 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.81941092 Ewald energy TEWEN = 353819.03262191 -Hartree energ DENC = -403690.70649873 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.67668266 PAW double counting = 66447.65499731 -64827.76769328 entropy T*S EENTRO = 0.00156846 eigenvalues EBANDS = -2565.16626204 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.50453947 eV energy without entropy = -404.50610794 energy(sigma->0) = -404.50506229 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 120) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2903 total energy-change (2. order) :-0.3286623E-06 (-0.2657461E-07) number of electron 674.0000014 magnetization 0.1918218 augmentation part 200.4033587 magnetization -0.0008547 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.120661 electrons x Angstroem Tr[quadrupol] -14468.323457 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000426 eV added-field ion interaction -2.831877 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.81996768 Ewald energy TEWEN = 353819.03262191 -Hartree energ DENC = -403690.69831965 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.67659590 PAW double counting = 66447.64434163 -64827.75702069 entropy T*S EENTRO = 0.00156635 eigenvalues EBANDS = -2565.17492625 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.50453980 eV energy without entropy = -404.50610615 energy(sigma->0) = -404.50506192 -------------------------------------------------------------------------------------------------------- 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 -73.8758 2 -73.8681 3 -73.8742 4 -73.8647 5 -73.8699 6 -73.8592 7 -73.8696 8 -73.8661 9 -73.8659 10 -73.8726 11 -73.8770 12 -73.8731 13 -73.8649 14 -73.8699 15 -73.8698 16 -73.8668 17 -74.3764 18 -74.3686 19 -74.3726 20 -74.3523 21 -74.3700 22 -74.3574 23 -74.3733 24 -74.3728 25 -74.3663 26 -74.3669 27 -74.3542 28 -74.3557 29 -74.3826 30 -74.3818 31 -74.3582 32 -74.3833 33 -74.3345 34 -74.3065 35 -74.3734 36 -74.3457 37 -74.3396 38 -74.3438 39 -74.3469 40 -74.3446 41 -74.3402 42 -74.3271 43 -74.3368 44 -74.3437 45 -74.3332 46 -74.3455 47 -74.3541 48 -74.3463 49 -73.8577 50 -73.8139 51 -73.8866 52 -73.8508 53 -73.7847 54 -73.8281 55 -73.8077 56 -73.8426 57 -73.8182 58 -73.8147 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Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.81934 E6 (eV) : -20.0044 E8 (eV) : -17.8149 % E8 : 47.11 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65227 1353.65227 1353.65227 Ewald 389312.92122388196.80313************ -582.43264 -35.88937 137.81029 Hartree399437.39867398653.02090************ -302.69700 -23.29760 162.12476 E(xc) -2996.11249 -2996.83491 -3014.62534 -0.66890 0.00103 -0.07070 Local ************************805931.61954 852.02513 63.48281 -303.90383 n-local 312.62099 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-.676E+01 -.690E-02 0.937E-01 -.160E+00 ----------------------------------------------------------------------------------------------- -.509E+02 -.575E+00 -.251E+02 0.142E-12 0.313E-12 -.111E-10 0.509E+02 0.271E+00 0.279E+02 0.167E-01 0.299E+00 -.279E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.02684 6.37475 0.03596 -0.002861 0.010741 -0.234566 9.64097 8.77512 0.03595 -0.006535 -0.000248 -0.253477 8.25512 6.37474 0.03598 0.005845 0.004143 -0.223630 6.86926 8.77514 0.03593 0.007437 0.017012 -0.269705 12.41269 3.97434 0.03596 -0.008249 -0.009150 -0.235614 11.02683 1.57397 0.03594 -0.003385 0.000855 -0.256549 9.64098 3.97436 0.03594 0.003332 0.002868 -0.257677 2.71165 1.57397 0.03595 -0.013523 -0.001152 -0.247830 15.18442 8.77514 0.03596 0.000826 0.018654 -0.236730 13.79855 6.37475 0.03596 -0.006320 0.011936 -0.236691 12.41269 8.77512 0.03595 -0.005416 0.001389 -0.243503 5.48338 6.37474 0.03597 -0.003129 0.006139 -0.230770 8.25512 1.57396 0.03595 0.007493 -0.006393 -0.250550 6.86926 3.97435 0.03597 0.009040 -0.000103 -0.230360 5.48339 1.57397 0.03597 0.005341 -0.001176 -0.230024 4.09752 3.97435 0.03595 -0.002024 0.001278 -0.244553 12.41266 7.17482 2.29951 0.000419 -0.023479 0.228713 11.02681 4.77446 2.29949 0.010131 -0.002980 0.211290 9.64094 7.17483 2.29954 0.007082 -0.007675 0.262499 13.79859 4.77446 2.29959 0.061939 -0.002830 0.308976 11.02679 9.57521 2.29951 -0.010388 -0.013792 0.227129 4.09750 2.37412 2.29956 0.007614 0.042873 0.283582 8.25509 9.57522 2.29947 0.019806 -0.002343 0.196495 12.41273 2.37412 2.29958 0.074634 0.045577 0.296231 8.25505 4.77446 2.29953 -0.020821 0.004339 0.245767 6.86920 7.17483 2.29953 -0.010413 -0.016548 0.252862 5.48331 4.77445 2.29961 -0.040655 -0.009626 0.327621 15.18439 7.17477 2.29955 0.002984 -0.075982 0.268967 9.64093 2.37407 2.29949 0.000586 -0.007500 0.217146 13.79853 9.57522 2.29951 0.002745 -0.006467 0.229936 6.86916 2.37410 2.29955 -0.051988 0.026230 0.271432 16.57024 9.57519 2.29952 -0.001835 -0.039780 0.238974 5.48022 3.17073 4.57132 -0.010478 0.002062 -0.052418 4.10096 5.56576 4.57634 -0.027717 0.026177 -0.135571 2.71840 3.17186 4.57155 0.062809 0.006802 0.081509 12.41130 5.56704 4.55626 0.006534 0.001457 0.018646 6.87283 0.76916 4.55457 -0.000703 0.008112 0.038049 11.02766 7.96790 4.55697 -0.002684 0.008467 0.024759 4.09683 0.76572 4.55604 0.004719 -0.002193 0.014764 13.79977 7.97008 4.55345 0.004497 -0.004435 0.021061 9.64049 5.56584 4.55847 0.000553 -0.016540 0.044874 8.25746 3.16721 4.55323 0.022802 -0.014629 -0.023708 6.86887 5.57142 4.56560 0.012171 -0.058450 0.018166 11.02823 3.16548 4.55472 -0.012823 0.018534 0.048480 8.25419 7.96840 4.55718 0.001260 0.028060 0.004125 1.32334 0.76900 4.55257 0.011390 -0.005002 0.035277 5.48175 7.96808 4.55867 0.012066 0.005134 0.030919 9.64260 0.76922 4.55810 -0.028965 0.007103 0.053979 6.89071 3.95191 6.84685 0.061300 -0.053421 0.194469 5.48821 1.54149 6.85375 -0.042503 0.058647 0.018008 4.09062 3.94931 6.89286 -0.047291 0.105101 -0.248051 8.25833 1.55494 6.86658 0.004129 0.105445 0.240704 5.48682 6.37793 6.86745 0.158367 0.128917 -0.385360 15.17951 8.77027 6.85773 0.044299 -0.064487 0.018136 13.78126 6.37210 6.85216 -0.003892 0.017050 -0.118077 12.41154 8.76103 6.86102 -0.006932 -0.013040 -0.031246 2.70564 1.54528 6.85512 0.019397 0.038003 0.026190 12.39838 3.96004 6.85781 0.053971 0.008066 0.011317 11.02748 1.55945 6.86403 0.009214 -0.006585 -0.043536 9.64909 3.95899 6.86825 -0.065129 -0.001298 0.108547 9.64201 8.75670 6.86184 0.002239 -0.007625 -0.016582 8.26960 6.36410 6.87093 -0.092452 -0.021536 0.064974 6.87498 8.76572 6.85891 -0.033536 -0.051096 0.001594 11.02520 6.36129 6.86459 -0.000643 0.007389 -0.026999 7.93267 3.31594 9.38186 -0.251687 1.026479 -0.794066 7.74099 5.22667 9.18535 1.724406 2.205399 -2.720119 5.41910 4.62571 9.40730 5.622992 -2.115688 1.601088 4.56320 5.70254 9.36576 -1.074967 8.406188 2.000976 7.43585 4.76035 9.91901 -3.476646 -1.188332 -12.284976 4.61001 4.87264 9.14386 -4.817084 -6.538957 -3.103898 8.67896 3.99308 11.10836 14.180116 -5.011099 3.537034 6.47828 5.15233 11.44596 -22.405726 17.743781 7.746736 7.44510 4.40854 11.36752 10.342916 -14.754769 3.794834 ----------------------------------------------------------------------------------- total drift: -0.002460 -0.004236 0.008378 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -442.3238828593 eV energy without entropy= -442.3254492096 energy(sigma->0) = -442.32440498 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.377 0.218 7.203 7.798 2 0.377 0.218 7.204 7.798 3 0.376 0.218 7.203 7.798 4 0.377 0.218 7.205 7.799 5 0.377 0.218 7.204 7.798 6 0.377 0.217 7.205 7.800 7 0.377 0.218 7.204 7.798 8 0.376 0.218 7.204 7.798 9 0.377 0.218 7.204 7.799 10 0.377 0.218 7.203 7.798 11 0.377 0.218 7.203 7.798 12 0.377 0.218 7.203 7.798 13 0.377 0.218 7.205 7.799 14 0.377 0.218 7.203 7.798 15 0.376 0.218 7.204 7.798 16 0.377 0.218 7.203 7.798 17 0.367 0.277 7.198 7.842 18 0.367 0.277 7.199 7.843 19 0.367 0.277 7.198 7.842 20 0.366 0.275 7.200 7.841 21 0.367 0.277 7.199 7.843 22 0.366 0.276 7.199 7.841 23 0.367 0.277 7.198 7.843 24 0.367 0.277 7.198 7.842 25 0.367 0.277 7.199 7.842 26 0.367 0.276 7.199 7.842 27 0.366 0.275 7.199 7.840 28 0.366 0.276 7.200 7.842 29 0.367 0.278 7.197 7.842 30 0.367 0.277 7.197 7.842 31 0.366 0.276 7.200 7.842 32 0.367 0.278 7.197 7.842 33 0.365 0.272 7.196 7.832 34 0.364 0.270 7.200 7.834 35 0.365 0.273 7.190 7.828 36 0.365 0.273 7.197 7.835 37 0.365 0.272 7.198 7.836 38 0.365 0.272 7.197 7.834 39 0.365 0.272 7.197 7.834 40 0.365 0.273 7.198 7.836 41 0.365 0.272 7.198 7.834 42 0.366 0.272 7.199 7.837 43 0.365 0.272 7.197 7.834 44 0.365 0.273 7.197 7.836 45 0.365 0.272 7.199 7.836 46 0.366 0.273 7.197 7.836 47 0.365 0.273 7.195 7.833 48 0.366 0.273 7.197 7.836 49 0.372 0.218 7.213 7.804 50 0.374 0.214 7.207 7.795 51 0.352 0.213 7.204 7.770 52 0.372 0.216 7.200 7.788 53 0.368 0.211 7.223 7.802 54 0.376 0.215 7.202 7.793 55 0.376 0.213 7.211 7.800 56 0.376 0.216 7.200 7.792 57 0.375 0.214 7.204 7.793 58 0.375 0.213 7.205 7.793 59 0.375 0.214 7.203 7.792 60 0.373 0.217 7.202 7.791 61 0.376 0.216 7.201 7.793 62 0.379 0.219 7.207 7.805 63 0.376 0.215 7.201 7.792 64 0.376 0.216 7.201 7.793 65 0.661 0.104 0.040 0.805 66 1.183 0.769 0.412 2.364 67 1.298 0.820 0.453 2.571 68 1.333 0.849 0.478 2.660 69 0.149 0.671 0.000 0.820 70 0.145 0.665 0.000 0.810 71 0.156 0.650 0.000 0.806 72 0.156 0.674 0.000 0.830 73 0.484 0.777 0.288 1.548 -------------------------------------------------- tot 29.28 21.68 462.55 513.51 magnetization (x) # of ion s p d tot ------------------------------------------ 1 -0.000 -0.000 0.006 0.005 2 -0.000 -0.000 0.003 0.003 3 0.000 -0.000 0.000 0.000 4 -0.000 -0.000 0.000 0.000 5 -0.000 -0.000 0.004 0.004 6 -0.000 -0.000 -0.003 -0.003 7 -0.000 -0.000 0.000 0.000 8 -0.000 -0.000 -0.000 -0.000 9 -0.000 -0.000 0.005 0.004 10 -0.000 -0.000 0.001 0.001 11 -0.000 -0.000 0.004 0.004 12 -0.000 -0.000 0.001 0.001 13 -0.000 -0.000 -0.000 -0.000 14 -0.000 -0.000 -0.004 -0.005 15 0.000 -0.000 -0.001 -0.001 16 -0.000 -0.000 -0.001 -0.001 17 -0.000 -0.000 -0.002 -0.002 18 -0.000 -0.000 0.000 0.000 19 -0.000 -0.000 0.001 0.001 20 -0.000 -0.000 -0.002 -0.002 21 -0.000 -0.000 0.001 0.001 22 0.000 -0.000 0.001 0.001 23 0.000 -0.000 0.009 0.009 24 0.000 -0.000 0.011 0.010 25 0.000 0.000 -0.006 -0.006 26 0.000 -0.000 0.003 0.003 27 -0.000 0.000 -0.003 -0.003 28 -0.000 -0.000 0.000 0.000 29 -0.000 0.000 -0.001 -0.001 30 -0.000 -0.000 -0.000 -0.000 31 0.000 0.000 -0.006 -0.006 32 0.000 -0.000 0.012 0.012 33 -0.000 -0.000 -0.001 -0.001 34 -0.000 0.000 -0.000 -0.000 35 -0.000 -0.000 0.004 0.004 36 -0.000 -0.000 -0.001 -0.001 37 0.000 -0.000 0.001 0.001 38 -0.000 -0.000 -0.002 -0.002 39 -0.000 -0.000 -0.004 -0.004 40 -0.000 -0.000 -0.000 -0.000 41 0.000 -0.000 -0.001 -0.001 42 -0.000 -0.000 -0.009 -0.010 43 -0.000 -0.000 0.001 0.001 44 0.000 -0.000 0.005 0.005 45 -0.000 -0.000 -0.003 -0.003 46 -0.000 -0.000 0.003 0.003 47 -0.000 -0.000 0.004 0.003 48 0.000 -0.000 0.004 0.004 49 0.002 0.000 0.003 0.005 50 0.000 0.000 -0.006 -0.006 51 0.000 -0.000 0.007 0.007 52 0.001 0.000 -0.000 0.001 53 0.000 0.000 0.000 0.000 54 -0.000 0.000 -0.003 -0.003 55 -0.000 -0.000 -0.002 -0.002 56 -0.000 0.000 -0.003 -0.003 57 -0.000 -0.000 -0.002 -0.002 58 -0.000 0.000 -0.002 -0.002 59 -0.000 0.000 -0.005 -0.005 60 0.001 0.000 -0.003 -0.002 61 -0.000 0.000 -0.003 -0.003 62 0.000 -0.000 -0.004 -0.004 63 -0.000 -0.000 -0.003 -0.003 64 -0.000 0.000 -0.003 -0.003 65 -0.114 -0.003 -0.001 -0.117 66 0.002 -0.002 -0.002 -0.002 67 -0.000 -0.000 0.000 0.000 68 -0.000 0.000 0.000 0.001 69 0.000 -0.003 -0.000 -0.003 70 0.000 0.001 -0.000 0.001 71 0.000 0.024 0.000 0.024 72 0.001 0.017 0.000 0.017 73 0.012 0.016 0.012 0.040 -------------------------------------------------- tot -0.10 0.05 0.02 -0.04 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): 11633.041 User time (sec): 9962.692 System time (sec): 1670.349 Elapsed time (sec): 11642.840 Maximum memory used (kb): 220424. Average memory used (kb): N/A Minor page faults: 330250 Major page faults: 0 Voluntary context switches: 5464