vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/ build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.17 00:26:30 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.661 0.663 0.001- 11 2.77 2 2.77 3 2.77 10 2.77 7 2.77 5 2.77 17 2.78 18 2.78 19 2.78 2 0.411 0.913 0.001- 1 2.77 3 2.77 11 2.77 4 2.77 15 2.77 8 2.77 23 2.78 21 2.78 19 2.78 3 0.411 0.663 0.001- 1 2.77 2 2.77 7 2.77 14 2.77 4 2.77 12 2.77 19 2.78 25 2.78 26 2.78 4 0.161 0.913 0.001- 8 2.77 2 2.77 6 2.77 9 2.77 3 2.77 12 2.77 23 2.78 32 2.78 26 2.78 5 0.911 0.413 0.001- 7 2.77 6 2.77 8 2.77 16 2.77 1 2.77 10 2.77 18 2.78 24 2.78 20 2.78 6 0.911 0.163 0.001- 8 2.77 5 2.77 9 2.77 13 2.77 4 2.77 7 2.77 29 2.78 32 2.78 24 2.78 7 0.661 0.413 0.001- 5 2.77 6 2.77 14 2.77 3 2.77 1 2.77 13 2.77 18 2.78 29 2.78 25 2.78 8 0.161 0.163 0.001- 4 2.77 6 2.77 5 2.77 16 2.77 2 2.77 15 2.77 23 2.78 24 2.78 22 2.78 9 0.911 0.913 0.001- 13 2.77 6 2.77 4 2.77 12 2.77 11 2.77 10 2.77 30 2.78 32 2.78 28 2.78 10 0.911 0.663 0.001- 11 2.77 1 2.77 12 2.77 9 2.77 16 2.77 5 2.77 17 2.78 28 2.78 20 2.78 11 0.661 0.913 0.001- 1 2.77 15 2.77 2 2.77 10 2.77 13 2.77 9 2.77 30 2.78 21 2.78 17 2.78 12 0.161 0.663 0.001- 16 2.77 10 2.77 9 2.77 3 2.77 14 2.77 4 2.77 26 2.78 28 2.78 27 2.78 13 0.661 0.163 0.001- 9 2.77 6 2.77 11 2.77 15 2.77 14 2.77 7 2.77 29 2.78 30 2.78 31 2.78 14 0.411 0.413 0.001- 7 2.77 3 2.77 15 2.77 13 2.77 12 2.77 16 2.77 25 2.78 31 2.78 27 2.78 15 0.411 0.163 0.001- 11 2.77 2 2.77 13 2.77 14 2.77 16 2.77 8 2.77 21 2.78 31 2.78 22 2.78 16 0.161 0.413 0.001- 8 2.77 5 2.77 15 2.77 12 2.77 10 2.77 14 2.77 22 2.78 20 2.78 27 2.78 17 0.745 0.746 0.080- 40 2.76 38 2.76 36 2.77 18 2.77 19 2.77 30 2.77 28 2.77 20 2.77 21 2.77 1 2.78 10 2.78 11 2.78 18 0.745 0.496 0.080- 36 2.76 41 2.76 44 2.77 24 2.77 17 2.77 29 2.77 19 2.77 25 2.77 20 2.77 5 2.78 7 2.78 1 2.78 19 0.495 0.746 0.080- 38 2.76 45 2.76 41 2.77 21 2.77 23 2.77 17 2.77 18 2.77 25 2.77 26 2.77 3 2.78 1 2.78 2 2.78 20 0.995 0.496 0.080- 36 2.76 27 2.77 28 2.77 22 2.77 24 2.77 17 2.77 18 2.77 35 2.78 34 2.78 16 2.78 10 2.78 5 2.78 21 0.495 0.996 0.080- 39 2.76 37 2.76 38 2.77 23 2.77 19 2.77 31 2.77 30 2.77 17 2.77 22 2.77 11 2.78 15 2.78 2 2.78 22 0.245 0.247 0.080- 39 2.77 35 2.77 31 2.77 27 2.77 20 2.77 24 2.77 21 2.77 23 2.77 33 2.77 16 2.78 15 2.78 8 2.78 23 0.245 0.996 0.080- 39 2.76 46 2.76 45 2.77 21 2.77 19 2.77 24 2.77 32 2.77 22 2.77 26 2.77 2 2.78 8 2.78 4 2.78 24 0.995 0.247 0.080- 44 2.76 46 2.76 22 2.77 20 2.77 18 2.77 23 2.77 29 2.77 32 2.77 35 2.77 5 2.78 8 2.78 6 2.78 25 0.495 0.497 0.080- 41 2.76 42 2.77 26 2.77 31 2.77 27 2.77 19 2.77 29 2.77 18 2.77 43 2.77 14 2.78 3 2.78 7 2.78 26 0.245 0.746 0.080- 45 2.76 47 2.77 25 2.77 32 2.77 28 2.77 27 2.77 19 2.77 23 2.77 43 2.78 12 2.78 3 2.78 4 2.78 27 0.245 0.496 0.080- 20 2.77 28 2.77 22 2.77 31 2.77 26 2.77 25 2.77 43 2.77 34 2.77 33 2.78 16 2.78 12 2.78 14 2.78 28 0.995 0.746 0.080- 40 2.76 47 2.77 20 2.77 27 2.77 26 2.77 32 2.77 17 2.77 30 2.77 12 2.78 10 2.78 9 2.78 34 2.78 29 0.745 0.246 0.080- 42 2.76 44 2.76 48 2.77 18 2.77 30 2.77 25 2.77 31 2.77 32 2.77 24 2.77 13 2.78 6 2.78 7 2.78 30 0.745 0.996 0.080- 37 2.76 48 2.76 40 2.77 32 2.77 29 2.77 17 2.77 21 2.77 31 2.77 28 2.77 9 2.78 11 2.78 13 2.78 31 0.495 0.247 0.080- 42 2.76 37 2.77 22 2.77 27 2.77 25 2.77 21 2.77 29 2.77 30 2.77 33 2.77 15 2.78 14 2.78 13 2.78 32 0.995 0.996 0.080- 46 2.76 48 2.76 26 2.77 30 2.77 28 2.77 23 2.77 29 2.77 24 2.77 47 2.77 9 2.78 4 2.78 6 2.78 33 0.328 0.329 0.158- 35 2.76 34 2.77 43 2.77 22 2.77 42 2.77 37 2.77 31 2.77 39 2.78 27 2.78 49 2.80 50 2.80 51 2.81 34 0.079 0.579 0.158- 33 2.77 35 2.77 43 2.77 47 2.77 27 2.77 40 2.78 36 2.78 20 2.78 28 2.78 55 2.79 53 2.80 51 2.82 35 0.079 0.329 0.158- 33 2.76 34 2.77 22 2.77 36 2.77 39 2.77 24 2.77 20 2.78 44 2.78 46 2.78 51 2.80 58 2.80 57 2.81 36 0.828 0.579 0.157- 18 2.76 20 2.76 17 2.77 41 2.77 44 2.77 35 2.77 38 2.77 40 2.78 34 2.78 55 2.79 64 2.81 58 2.81 37 0.579 0.079 0.157- 30 2.76 21 2.76 31 2.77 48 2.77 42 2.77 40 2.77 33 2.77 38 2.78 39 2.78 50 2.79 52 2.81 56 2.81 38 0.579 0.829 0.157- 19 2.76 17 2.76 21 2.77 36 2.77 39 2.77 40 2.77 45 2.77 41 2.77 37 2.78 56 2.80 61 2.80 64 2.81 39 0.328 0.079 0.157- 23 2.76 21 2.76 22 2.77 45 2.77 38 2.77 35 2.77 46 2.77 33 2.78 37 2.78 50 2.80 57 2.80 61 2.81 40 0.828 0.829 0.157- 28 2.76 17 2.76 30 2.77 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 0.579 0.579 0.157- 25 2.76 18 2.76 42 2.77 36 2.77 19 2.77 44 2.77 43 2.77 38 2.77 45 2.77 62 2.80 64 2.80 60 2.82 42 0.579 0.329 0.157- 29 2.76 31 2.76 25 2.77 41 2.77 48 2.77 37 2.77 44 2.77 43 2.77 33 2.77 49 2.79 60 2.82 52 2.82 43 0.328 0.579 0.158- 34 2.77 47 2.77 45 2.77 33 2.77 27 2.77 41 2.77 25 2.77 42 2.77 26 2.78 53 2.80 49 2.80 62 2.81 44 0.829 0.329 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 0.328 0.829 0.157- 26 2.76 19 2.76 23 2.77 43 2.77 39 2.77 47 2.77 38 2.77 46 2.77 41 2.77 63 2.80 61 2.80 62 2.81 46 0.078 0.079 0.157- 32 2.76 23 2.76 24 2.76 44 2.77 48 2.77 45 2.77 39 2.77 47 2.77 35 2.78 57 2.80 59 2.81 63 2.81 47 0.078 0.829 0.157- 28 2.77 26 2.77 43 2.77 34 2.77 40 2.77 45 2.77 32 2.77 46 2.77 48 2.77 53 2.80 54 2.80 63 2.80 48 0.828 0.079 0.157- 32 2.76 30 2.76 44 2.77 46 2.77 29 2.77 37 2.77 42 2.77 40 2.77 47 2.77 54 2.80 59 2.80 52 2.81 49 0.415 0.411 0.236- 52 2.76 60 2.76 62 2.78 50 2.79 42 2.79 33 2.80 51 2.80 43 2.80 53 2.81 50 0.413 0.160 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 0.162 0.410 0.237- 57 2.77 58 2.77 50 2.78 55 2.80 35 2.80 49 2.80 53 2.80 33 2.81 34 2.82 52 0.663 0.161 0.237- 54 2.75 49 2.76 59 2.77 56 2.77 50 2.77 60 2.78 48 2.81 37 2.81 42 2.82 53 0.162 0.663 0.237- 68 2.64 63 2.76 54 2.77 62 2.79 55 2.79 34 2.80 47 2.80 43 2.80 51 2.80 49 2.81 54 0.911 0.913 0.236- 52 2.75 59 2.77 56 2.77 53 2.77 55 2.78 63 2.78 40 2.80 48 2.80 47 2.80 55 0.910 0.663 0.236- 64 2.75 56 2.75 58 2.78 54 2.78 36 2.79 53 2.79 34 2.79 51 2.80 40 2.80 56 0.662 0.912 0.236- 55 2.75 50 2.75 54 2.77 61 2.77 52 2.77 64 2.77 38 2.80 40 2.81 37 2.81 57 0.162 0.160 0.236- 63 2.75 59 2.77 61 2.77 51 2.77 50 2.78 58 2.78 46 2.80 39 2.80 35 2.81 58 0.911 0.412 0.236- 60 2.75 59 2.77 64 2.77 51 2.77 55 2.78 57 2.78 44 2.80 35 2.80 36 2.81 59 0.912 0.162 0.237- 58 2.77 54 2.77 57 2.77 60 2.77 63 2.77 52 2.77 48 2.80 46 2.81 44 2.81 60 0.663 0.411 0.237- 58 2.75 49 2.76 59 2.77 64 2.77 62 2.77 52 2.78 44 2.81 42 2.82 41 2.82 61 0.412 0.911 0.237- 62 2.76 50 2.76 63 2.77 64 2.77 57 2.77 56 2.77 38 2.80 45 2.80 39 2.81 62 0.413 0.662 0.237- 66 2.46 64 2.75 61 2.76 60 2.77 63 2.78 49 2.78 53 2.79 41 2.80 43 2.81 45 2.81 63 0.162 0.912 0.236- 57 2.75 53 2.76 61 2.77 59 2.77 62 2.78 54 2.78 45 2.80 47 2.80 46 2.81 64 0.662 0.662 0.237- 55 2.75 62 2.75 61 2.77 58 2.77 60 2.77 56 2.77 41 2.80 36 2.81 38 2.81 65 0.562 0.344 0.321- 66 2.08 66 0.436 0.558 0.313- 69 0.87 65 2.08 62 2.46 67 0.253 0.493 0.325- 70 0.98 68 1.48 68 0.118 0.625 0.324- 70 1.00 67 1.48 53 2.64 69 0.429 0.514 0.337- 66 0.87 70 0.157 0.526 0.314- 67 0.98 68 1.00 71 0.607 0.390 0.377- 72 0.299 0.528 0.386- 73 0.462 0.451 0.390- IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6660 direct lattice vectors reciprocal lattice vectors 11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000 5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000 0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550 length of vectors 11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550 position of ions in fractional coordinates (direct lattice) 0.661477230 0.663179580 0.001482890 0.411485450 0.913165660 0.001475090 0.411491960 0.663171100 0.001488030 0.161483670 0.913182510 0.001473740 0.911482200 0.413157110 0.001484360 0.911483760 0.163169460 0.001477230 0.661492200 0.413168800 0.001474900 0.161471350 0.163167590 0.001478400 0.911476600 0.913184980 0.001485990 0.911472680 0.663177470 0.001481730 0.661475830 0.913167910 0.001481900 0.161481130 0.663171820 0.001483720 0.661499120 0.163157610 0.001477860 0.411496970 0.413165820 0.001487410 0.411491370 0.163164080 0.001486010 0.161482900 0.413165670 0.001481700 0.744833370 0.746467300 0.079594740 0.744829540 0.496483430 0.079588320 0.494824000 0.746490280 0.079610130 0.994891460 0.496497460 0.079626590 0.494812930 0.996480400 0.079597600 0.244816360 0.246542740 0.079617870 0.244843200 0.996485690 0.079579730 0.994865330 0.246551760 0.079620380 0.494775710 0.496504700 0.079608150 0.244819440 0.746453080 0.079611950 0.244778050 0.496496140 0.079643490 0.994884770 0.746387570 0.079618340 0.744810600 0.246496470 0.079589590 0.744829740 0.996480300 0.079595640 0.494744320 0.246527740 0.079614150 0.994857010 0.996410840 0.079607720 0.328220530 0.329444980 0.157676220 0.078853800 0.579020670 0.157793920 0.078825160 0.329472450 0.157588920 0.828435440 0.578944890 0.157158640 0.578662830 0.079334860 0.157157400 0.578526800 0.829047370 0.157213690 0.328454520 0.079018910 0.157172270 0.828434590 0.829294420 0.157109610 0.578547500 0.578853000 0.157256770 0.578610770 0.329203970 0.157130480 0.328245470 0.579370090 0.157618350 0.828629720 0.328913520 0.157172210 0.328375580 0.829155650 0.157200900 0.078170600 0.079267290 0.157077070 0.078485500 0.828914370 0.157382630 0.828469390 0.079388950 0.157215490 0.414635570 0.410517630 0.236366110 0.413273770 0.159960970 0.236304190 0.161952380 0.410425540 0.237183830 0.662636550 0.161228890 0.236764160 0.161507570 0.663437770 0.236733610 0.911085330 0.912739800 0.236354390 0.909908560 0.662707750 0.236108760 0.661942000 0.911672940 0.236497450 0.162350350 0.160398140 0.236336780 0.911183890 0.411554420 0.236413770 0.912299920 0.161587990 0.236600290 0.662950100 0.411461380 0.236864580 0.412457100 0.911254410 0.236528720 0.413413000 0.662063370 0.236797960 0.162494850 0.912236910 0.236426780 0.662038920 0.661685440 0.236620290 0.562062260 0.343983560 0.320501820 0.435745560 0.558072740 0.313230240 0.253085960 0.492767600 0.324574860 0.118493670 0.625071770 0.323533680 0.428949480 0.514457470 0.337238520 0.157347300 0.526322310 0.313856500 0.606656080 0.390147640 0.377093410 0.298583670 0.528159200 0.386341760 0.462201900 0.451285340 0.390159010 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 3 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.030065515 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716666 0.034716666 0.034420550 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 5 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 -0.000000 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.030066 -0.017358 0.000000 2.000000 0.030066 0.017358 0.000000 2.000000 0.000000 0.034717 0.000000 2.000000 -0.030066 0.052075 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 73 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 995328 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123 dimension x,y,z NGX = 72 NGY = 72 NGZ = 192 dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384 support grid NGXF= 288 NGYF= 288 NGZF= 768 ions per type = 64 4 4 1 NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u. SYSTEM = 1 POSCAR = No title Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.1E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.1000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 195.08 1.00 16.00 32.07 Ionic Valenz ZVAL = 10.00 1.00 6.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.30 1.02 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 674.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 42.37 285.90 Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970586 Thomas-Fermi vector in A = 2.116472 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = T correct potential (dipole corrections) IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = PE GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run spin polarized calculation RMM-DIIS sequential band-by-band and variant of blocked Davidson during initial phase perform sub-space diagonalisation before iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 111 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000 5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000 0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550 length of vectors 11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.03006552 -0.01735833 0.00000000 0.222 0.03006552 0.01735833 0.00000000 0.222 0.00000000 0.03471667 0.00000000 0.222 -0.03006552 0.05207500 0.00000000 0.222 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.33333333 -0.00000000 0.00000000 0.222 0.33333333 0.33333333 0.00000000 0.222 0.00000000 0.33333333 0.00000000 0.222 -0.33333333 0.33333333 0.00000000 0.222 position of ions in fractional coordinates (direct lattice) 0.66147723 0.66317958 0.00148289 0.41148545 0.91316566 0.00147509 0.41149196 0.66317110 0.00148803 0.16148367 0.91318251 0.00147374 0.91148220 0.41315711 0.00148436 0.91148376 0.16316946 0.00147723 0.66149220 0.41316880 0.00147490 0.16147135 0.16316759 0.00147840 0.91147660 0.91318498 0.00148599 0.91147268 0.66317747 0.00148173 0.66147583 0.91316791 0.00148190 0.16148113 0.66317182 0.00148372 0.66149912 0.16315761 0.00147786 0.41149697 0.41316582 0.00148741 0.41149137 0.16316408 0.00148601 0.16148290 0.41316567 0.00148170 0.74483337 0.74646730 0.07959474 0.74482954 0.49648343 0.07958832 0.49482400 0.74649028 0.07961013 0.99489146 0.49649746 0.07962659 0.49481293 0.99648040 0.07959760 0.24481636 0.24654274 0.07961787 0.24484320 0.99648569 0.07957973 0.99486533 0.24655176 0.07962038 0.49477571 0.49650470 0.07960815 0.24481944 0.74645308 0.07961195 0.24477805 0.49649614 0.07964349 0.99488477 0.74638757 0.07961834 0.74481060 0.24649647 0.07958959 0.74482974 0.99648030 0.07959564 0.49474432 0.24652774 0.07961415 0.99485701 0.99641084 0.07960772 0.32822053 0.32944498 0.15767622 0.07885380 0.57902067 0.15779392 0.07882516 0.32947245 0.15758892 0.82843544 0.57894489 0.15715864 0.57866283 0.07933486 0.15715740 0.57852680 0.82904737 0.15721369 0.32845452 0.07901891 0.15717227 0.82843459 0.82929442 0.15710961 0.57854750 0.57885300 0.15725677 0.57861077 0.32920397 0.15713048 0.32824547 0.57937009 0.15761835 0.82862972 0.32891352 0.15717221 0.32837558 0.82915565 0.15720090 0.07817060 0.07926729 0.15707707 0.07848550 0.82891437 0.15738263 0.82846939 0.07938895 0.15721549 0.41463557 0.41051763 0.23636611 0.41327377 0.15996097 0.23630419 0.16195238 0.41042554 0.23718383 0.66263655 0.16122889 0.23676416 0.16150757 0.66343777 0.23673361 0.91108533 0.91273980 0.23635439 0.90990856 0.66270775 0.23610876 0.66194200 0.91167294 0.23649745 0.16235035 0.16039814 0.23633678 0.91118389 0.41155442 0.23641377 0.91229992 0.16158799 0.23660029 0.66295010 0.41146138 0.23686458 0.41245710 0.91125441 0.23652872 0.41341300 0.66206337 0.23679796 0.16249485 0.91223691 0.23642678 0.66203892 0.66168544 0.23662029 0.56206226 0.34398356 0.32050182 0.43574556 0.55807274 0.31323024 0.25308596 0.49276760 0.32457486 0.11849367 0.62507177 0.32353368 0.42894948 0.51445747 0.33723852 0.15734730 0.52632231 0.31385650 0.60665608 0.39014764 0.37709341 0.29858367 0.52815920 0.38634176 0.46220190 0.45128534 0.39015901 position of ions in cartesian coordinates (Angst): 11.01003364 6.36754290 0.04308153 9.62418515 8.76779336 0.04285492 8.23842517 6.36746148 0.04323086 6.85253405 8.76795515 0.04281570 12.39582664 3.96694305 0.04312424 11.01005009 1.56667752 0.04291709 9.62427754 3.96705529 0.04284940 2.69472782 1.56665956 0.04295109 15.16764367 8.76797886 0.04317159 13.78169627 6.36752264 0.04304783 12.39581573 8.76781496 0.04305277 5.46658431 6.36746840 0.04310564 8.23842992 1.56656374 0.04293540 6.85258913 3.96702668 0.04321285 5.46665509 1.56662586 0.04317217 4.08070754 3.96702524 0.04304696 12.39589600 7.16723298 2.31241917 11.01008064 4.76700375 2.31223265 9.62419473 7.16745363 2.31286628 13.78256969 4.76713845 2.31334448 11.00987954 9.56774287 2.31250226 4.08095144 2.36718910 2.31309115 8.23851969 9.56779366 2.31198309 12.39671869 2.36727571 2.31316407 8.23787697 4.76720797 2.31280876 6.85221319 7.16709645 2.31291916 5.46613069 4.76712578 2.31383547 15.16774866 7.16646745 2.31310480 9.62408063 2.36674484 2.31226955 13.78179013 9.56774191 2.31244531 6.85179436 2.36704508 2.31298307 16.55343219 9.56707499 2.31279627 5.46520942 3.16317798 4.58087448 4.08401582 5.55948806 4.58429395 2.70034040 3.16344173 4.57833820 12.39413174 5.55876046 4.56583753 6.85536517 0.76173655 4.56580151 11.00985027 7.96012853 4.56743687 4.07957944 0.75870294 4.56623351 13.78192222 7.96250059 4.56441309 9.62313997 5.55787817 4.56868844 8.23992472 3.16086391 4.56501941 6.85093309 5.56284303 4.57919321 11.01024949 3.15807515 4.56623177 8.23704918 7.96116819 4.56706529 1.30608375 0.76108777 4.56346773 5.46520555 7.95885153 4.57234498 9.62524514 0.76225590 4.56748916 6.87270637 3.94159998 6.86700557 5.46866010 1.53587108 6.86520664 4.07072284 3.94071578 6.89076231 8.24034873 1.54804506 6.87856988 5.46835173 6.37002192 6.87768233 15.16083787 8.76370445 6.86666507 13.76175116 6.36301261 6.85952893 12.39269682 8.75346095 6.87082131 2.68912089 1.54006859 6.86615346 12.38363488 3.95155476 6.86839021 11.01033197 1.55149297 6.87380906 9.63097613 3.95066143 6.88148732 9.62436281 8.74944242 6.87172978 8.25358290 6.35682557 6.87955185 6.85850301 8.75887593 6.86876818 11.00797835 6.35319686 6.87439011 8.13838296 3.30277069 9.31135086 7.92471496 5.35835575 9.10009393 5.53757068 4.73132607 9.42968250 4.77878099 6.00164938 9.39943371 7.60758847 4.93958215 9.79759236 4.66213465 5.05350284 9.11828829 8.88869838 3.74601678 10.95547304 6.23819074 5.07113980 11.22415991 7.62606320 4.33303264 11.33506023 -------------------------------------------------------------------------------------------------------- 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 4640 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.122 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8992 total energy-change (2. order) : 0.4239436E+04 (-0.2538788E+05) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 233, dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem Tr[quadrupol] -14406.568020 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.010891 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66318344 Ewald energy TEWEN = 354510.69224080 -Hartree energ DENC = -404992.18495451 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.70166284 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00242642 eigenvalues EBANDS = 2478.76336150 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4239.43562465 eV energy without entropy = 4239.43805108 energy(sigma->0) = 4239.43643346 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11000 total energy-change (2. order) :-0.4335669E+04 (-0.3927667E+04) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 233, dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem Tr[quadrupol] -14406.568020 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.010891 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66318344 Ewald energy TEWEN = 354510.69224080 -Hartree energ DENC = -404992.18495451 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.70166284 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00056597 eigenvalues EBANDS = -1856.90900213 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.23374658 eV energy without entropy = -96.23431255 energy(sigma->0) = -96.23393523 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10224 total energy-change (2. order) :-0.3262146E+03 (-0.3038806E+03) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 233, dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem Tr[quadrupol] -14406.568020 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.010891 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66318344 Ewald energy TEWEN = 354510.69224080 -Hartree energ DENC = -404992.18495451 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.70166284 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.02469730 eigenvalues EBANDS = -2183.14769125 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -422.44830437 eV energy without entropy = -422.47300167 energy(sigma->0) = -422.45653680 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10744 total energy-change (2. order) :-0.8788342E+01 (-0.8681576E+01) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 233, dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem Tr[quadrupol] -14406.568020 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.010891 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66318344 Ewald energy TEWEN = 354510.69224080 -Hartree energ DENC = -404992.18495451 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.70166284 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.02465408 eigenvalues EBANDS = -2191.93599014 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -431.23664648 eV energy without entropy = -431.26130056 energy(sigma->0) = -431.24486451 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11048 total energy-change (2. order) :-0.2982217E+00 (-0.2975190E+00) number of electron 674.0000007 magnetization 69.9255653 augmentation part 188.0344783 magnetization 52.9536974 DIPCOR: dipole corrections for dipol direction 3 min pos 233, dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem Tr[quadrupol] -14406.568020 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.010891 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10151E+02 rms(broyden)= 0.10151E+02 rms(prec ) = 0.10239E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66318344 Ewald energy TEWEN = 354510.69224080 -Hartree energ DENC = -404992.18495451 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.70166284 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.02450757 eigenvalues EBANDS = -2192.23406533 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -431.53486818 eV energy without entropy = -431.55937575 energy(sigma->0) = -431.54303737 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9676 total energy-change (2. order) : 0.1878333E+02 (-0.1047799E+02) number of electron 674.0000008 magnetization 68.2749138 augmentation part 201.2084993 magnetization 52.8555264 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 1.738339 electrons x Angstroem Tr[quadrupol] -14389.741222 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.088405 eV added-field ion interaction 9.362327 eV (added to PSCEN) Broyden mixing: rms(total) = 0.88943E+01 rms(broyden)= 0.88930E+01 rms(prec ) = 0.10356E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6664 0.6664 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.92621410 Ewald energy TEWEN = 354510.69224080 -Hartree energ DENC = -404054.53436526 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.81432703 PAW double counting = 52142.91624949 -50435.77291629 entropy T*S EENTRO = -0.00000235 eigenvalues EBANDS = -3033.74391436 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.75153353 eV energy without entropy = -412.75153118 energy(sigma->0) = -412.75153275 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11742 total energy-change (2. order) :-0.5258152E+03 (-0.5160102E+02) number of electron 674.0000007 magnetization 67.0455752 augmentation part 180.7321639 magnetization 52.3514310 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -7.988280 electrons x Angstroem Tr[quadrupol] -14405.276527 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.866874 eV added-field ion interaction -233.696145 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16936E+02 rms(broyden)= 0.16936E+02 rms(prec ) = 0.23087E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4175 0.7609 0.0741 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1118.08927279 Ewald energy TEWEN = 354510.69224080 -Hartree energ DENC = -404883.89534420 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.43255468 PAW double counting = 54479.14786940 -52788.78891262 entropy T*S EENTRO = -0.01519724 eigenvalues EBANDS = -2460.17983566 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -938.56671873 eV energy without entropy = -938.55152149 energy(sigma->0) = -938.56165299 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10063 total energy-change (2. order) : 0.4364076E+03 (-0.8941720E+01) number of electron 674.0000008 magnetization 63.4707052 augmentation part 192.6176850 magnetization 51.0744556 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -1.647895 electrons x Angstroem Tr[quadrupol] -14412.545388 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.079445 eV added-field ion interaction -43.292241 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98913E+01 rms(broyden)= 0.98911E+01 rms(prec ) = 0.11282E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5235 1.1716 0.2410 0.1579 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1310.28060638 Ewald energy TEWEN = 354510.69224080 -Hartree energ DENC = -404920.86549544 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.46834465 PAW double counting = 56081.81308426 -54410.92360188 entropy T*S EENTRO = -0.00664399 eigenvalues EBANDS = -2158.56832803 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -502.15915994 eV energy without entropy = -502.15251594 energy(sigma->0) = -502.15694527 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10392 total energy-change (2. order) :-0.8779888E+02 (-0.8692171E+01) number of electron 674.0000008 magnetization 60.0108562 augmentation part 195.1244746 magnetization 44.0414057 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -4.304538 electrons x Angstroem Tr[quadrupol] -14395.632710 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.542078 eV added-field ion interaction -151.615089 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11390E+02 rms(broyden)= 0.11390E+02 rms(prec ) = 0.15948E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7023 1.9102 0.5128 0.2809 0.1051 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1201.49512556 Ewald energy TEWEN = 354510.69224080 -Hartree energ DENC = -404350.66548157 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.82331543 PAW double counting = 60131.10081229 -58497.88356770 entropy T*S EENTRO = -0.00719249 eigenvalues EBANDS = -2678.46392739 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -589.95804175 eV energy without entropy = -589.95084926 energy(sigma->0) = -589.95564426 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10419 total energy-change (2. order) : 0.1933803E+03 (-0.4598196E+01) number of electron 674.0000008 magnetization 58.2610089 augmentation part 197.7290158 magnetization 44.7189366 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -4.154876 electrons x Angstroem Tr[quadrupol] -14436.675737 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.505039 eV added-field ion interaction -183.533578 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54284E+01 rms(broyden)= 0.54283E+01 rms(prec ) = 0.76364E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6844 1.7854 0.6390 0.6390 0.2510 0.1078 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1169.61367620 Ewald energy TEWEN = 354510.69224080 -Hartree energ DENC = -405189.34150244 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 382.45037777 PAW double counting = 63551.46429215 -61933.99018454 entropy T*S EENTRO = 0.00264920 eigenvalues EBANDS = -1606.41991957 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.57773712 eV energy without entropy = -396.58038631 energy(sigma->0) = -396.57862018 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10401 total energy-change (2. order) : 0.2986429E+02 (-0.2094209E+01) number of electron 674.0000008 magnetization 57.2677641 augmentation part 199.6982326 magnetization 39.5500889 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -3.330533 electrons x Angstroem Tr[quadrupol] -14439.531700 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.324516 eV added-field ion interaction -147.119844 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31122E+01 rms(broyden)= 0.31119E+01 rms(prec ) = 0.35140E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6548 1.7770 0.7268 0.7268 0.1076 0.2441 0.3463 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1206.20793294 Ewald energy TEWEN = 354510.69224080 -Hartree energ DENC = -405187.16072654 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 383.35651724 PAW double counting = 63306.05536233 -61681.90468653 entropy T*S EENTRO = -0.00266707 eigenvalues EBANDS = -1622.90805281 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -366.71344632 eV energy without entropy = -366.71077925 energy(sigma->0) = -366.71255730 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10392 total energy-change (2. order) : 0.6229230E+01 (-0.1108519E+01) number of electron 674.0000008 magnetization 56.2145842 augmentation part 201.1581151 magnetization 40.2852008 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -1.729230 electrons x Angstroem Tr[quadrupol] -14431.958878 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.087481 eV added-field ion interaction -71.225977 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21299E+01 rms(broyden)= 0.21291E+01 rms(prec ) = 0.23132E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6334 1.9530 0.6711 0.6711 0.1076 0.2600 0.3856 0.3856 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1282.33883428 Ewald energy TEWEN = 354510.69224080 -Hartree energ DENC = -404955.88136146 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 379.25708188 PAW double counting = 63014.91793992 -61392.40292632 entropy T*S EENTRO = -0.01076926 eigenvalues EBANDS = -1918.34588933 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -360.48421619 eV energy without entropy = -360.47344693 energy(sigma->0) = -360.48062644 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10460 total energy-change (2. order) :-0.3537486E+00 (-0.3931686E+00) number of electron 674.0000008 magnetization 55.4049479 augmentation part 201.1189584 magnetization 39.3096082 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -1.324535 electrons x Angstroem Tr[quadrupol] -14428.553198 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.051326 eV added-field ion interaction -54.556829 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16831E+01 rms(broyden)= 0.16830E+01 rms(prec ) = 0.17591E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6171 1.9696 0.6680 0.6680 0.4835 0.4835 0.1076 0.3065 0.2502 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1299.04413802 Ewald energy TEWEN = 354510.69224080 -Hartree energ DENC = -404895.64836587 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.96584569 PAW double counting = 63260.48136876 -61641.22045866 entropy T*S EENTRO = -0.00617240 eigenvalues EBANDS = -1990.09719443 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -360.83796479 eV energy without entropy = -360.83179239 energy(sigma->0) = -360.83590732 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10363 total energy-change (2. order) :-0.1517119E+01 (-0.1598709E+00) number of electron 674.0000008 magnetization 54.3624061 augmentation part 200.9675805 magnetization 38.3602922 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -1.111756 electrons x Angstroem Tr[quadrupol] -14426.299094 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.036160 eV added-field ion interaction -45.792593 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15669E+01 rms(broyden)= 0.15669E+01 rms(prec ) = 0.16511E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6202 1.9412 0.7705 0.7705 0.5835 0.5835 0.1076 0.3160 0.2546 0.2546 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1307.82353938 Ewald energy TEWEN = 354510.69224080 -Hartree energ DENC = -404860.34205650 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.53050501 PAW double counting = 63197.18976033 -61578.09577459 entropy T*S EENTRO = -0.00950389 eigenvalues EBANDS = -2034.09442717 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -362.35508332 eV energy without entropy = -362.34557943 energy(sigma->0) = -362.35191535 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10349 total energy-change (2. order) :-0.2903405E+01 (-0.1031115E+00) number of electron 674.0000008 magnetization 51.0817976 augmentation part 200.8201120 magnetization 34.9153589 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.820062 electrons x Angstroem Tr[quadrupol] -14423.270726 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.019674 eV added-field ion interaction -33.777870 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13825E+01 rms(broyden)= 0.13825E+01 rms(prec ) = 0.15015E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6958 1.9284 1.1201 1.1201 0.6925 0.6925 0.4958 0.1076 0.3411 0.2549 0.2052 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1319.85474800 Ewald energy TEWEN = 354510.69224080 -Hartree energ DENC = -404805.12676397 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.21383135 PAW double counting = 62948.31945188 -61328.18499677 entropy T*S EENTRO = -0.00588344 eigenvalues EBANDS = -2102.97174902 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -365.25848786 eV energy without entropy = -365.25260442 energy(sigma->0) = -365.25652671 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12338 total energy-change (2. order) :-0.9785032E+01 (-0.3637986E+00) number of electron 674.0000008 magnetization 47.9581793 augmentation part 200.6774787 magnetization 32.4162529 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.111576 electrons x Angstroem Tr[quadrupol] -14413.175725 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000364 eV added-field ion interaction 7.591869 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11759E+01 rms(broyden)= 0.11758E+01 rms(prec ) = 0.12624E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7083 1.9992 1.2452 1.2452 0.7125 0.7125 0.6850 0.1076 0.3374 0.2531 0.2904 0.2028 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.24379689 Ewald energy TEWEN = 354510.69224080 -Hartree energ DENC = -404610.09830210 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.51900103 PAW double counting = 62614.89028503 -60995.69769452 entropy T*S EENTRO = -0.00531524 eigenvalues EBANDS = -2340.53816482 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.04351961 eV energy without entropy = -375.03820438 energy(sigma->0) = -375.04174787 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11731 total energy-change (2. order) :-0.5404266E+01 (-0.2472261E+00) number of electron 674.0000008 magnetization 47.2735300 augmentation part 200.9567026 magnetization 32.8071010 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.735888 electrons x Angstroem Tr[quadrupol] -14405.974655 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015843 eV added-field ion interaction 54.462621 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13465E+01 rms(broyden)= 0.13438E+01 rms(prec ) = 0.14303E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6822 1.9046 1.3152 1.3152 0.7335 0.7335 0.7675 0.1076 0.3201 0.3201 0.2446 0.2213 0.2032 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1408.09907105 Ewald energy TEWEN = 354510.69224080 -Hartree energ DENC = -404454.58003428 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.15492010 PAW double counting = 62445.30681120 -60827.70427589 entropy T*S EENTRO = -0.00345914 eigenvalues EBANDS = -2543.36369299 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.44778583 eV energy without entropy = -380.44432670 energy(sigma->0) = -380.44663279 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10146 total energy-change (2. order) : 0.5201978E+00 (-0.3868891E-01) number of electron 674.0000008 magnetization 44.8997783 augmentation part 200.5971858 magnetization 30.4620779 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.655555 electrons x Angstroem Tr[quadrupol] -14406.158197 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012573 eV added-field ion interaction 50.473145 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86165E+00 rms(broyden)= 0.85945E+00 rms(prec ) = 0.89124E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6860 1.9371 1.4473 1.4473 0.7969 0.7969 0.7411 0.1076 0.3657 0.3141 0.3141 0.2521 0.2120 0.1862 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1404.11286464 Ewald energy TEWEN = 354510.69224080 -Hartree energ DENC = -404463.52723754 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.26005335 PAW double counting = 62378.80435958 -60760.60892217 entropy T*S EENTRO = -0.01178076 eigenvalues EBANDS = -2530.59979921 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.92758800 eV energy without entropy = -379.91580724 energy(sigma->0) = -379.92366108 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11759 total energy-change (2. order) :-0.4807582E+01 (-0.1182249E+00) number of electron 674.0000008 magnetization 43.7461531 augmentation part 200.7017283 magnetization 30.1100193 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.883607 electrons x Angstroem Tr[quadrupol] -14401.809704 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.022842 eV added-field ion interaction 65.395217 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12885E+01 rms(broyden)= 0.12876E+01 rms(prec ) = 0.14396E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6974 1.6762 1.6762 1.5455 0.8882 0.8882 0.7482 0.4932 0.4932 0.1076 0.3466 0.2603 0.2508 0.2010 0.1890 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1419.02466801 Ewald energy TEWEN = 354510.69224080 -Hartree energ DENC = -404391.43425997 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.55074339 PAW double counting = 62188.28328602 -60569.82181831 entropy T*S EENTRO = -0.01562182 eigenvalues EBANDS = -2619.96504159 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.73517015 eV energy without entropy = -384.71954833 energy(sigma->0) = -384.72996288 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10901 total energy-change (2. order) :-0.7579151E+00 (-0.4624378E-01) number of electron 674.0000008 magnetization 42.4766662 augmentation part 200.4491384 magnetization 29.5696421 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.808728 electrons x Angstroem Tr[quadrupol] -14401.614391 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.019134 eV added-field ion interaction 57.440540 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11055E+01 rms(broyden)= 0.11047E+01 rms(prec ) = 0.12708E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6755 1.6843 1.6843 1.5968 0.9203 0.9203 0.7400 0.5353 0.5353 0.3425 0.1076 0.2630 0.2476 0.2088 0.2056 0.1412 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1411.07369827 Ewald energy TEWEN = 354510.69224080 -Hartree energ DENC = -404405.56007126 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.38695867 PAW double counting = 62068.18038120 -60448.33977243 entropy T*S EENTRO = -0.00931149 eigenvalues EBANDS = -2599.86784236 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.49308529 eV energy without entropy = -385.48377380 energy(sigma->0) = -385.48998146 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11433 total energy-change (2. order) :-0.1395937E+01 (-0.6902618E-01) number of electron 674.0000008 magnetization 41.2623170 augmentation part 200.4213577 magnetization 28.6516967 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.842682 electrons x Angstroem Tr[quadrupol] -14401.095597 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.020775 eV added-field ion interaction 52.309401 eV (added to PSCEN) Broyden mixing: rms(total) = 0.96941E+00 rms(broyden)= 0.96924E+00 rms(prec ) = 0.10992E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6834 1.7578 1.6579 1.6579 0.9627 0.9627 0.7142 0.5950 0.5950 0.1076 0.3470 0.3470 0.3410 0.2591 0.2454 0.2009 0.1841 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1405.94091894 Ewald energy TEWEN = 354510.69224080 -Hartree energ DENC = -404413.46242424 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.36360568 PAW double counting = 62008.62765641 -60388.08486171 entropy T*S EENTRO = -0.01031025 eigenvalues EBANDS = -2587.90648116 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.88902223 eV energy without entropy = -386.87871197 energy(sigma->0) = -386.88558547 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12641 total energy-change (2. order) :-0.4228441E+00 (-0.2144693E+00) number of electron 674.0000008 magnetization 39.7990945 augmentation part 200.4756107 magnetization 27.6453049 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.852663 electrons x Angstroem Tr[quadrupol] -14401.387563 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.021270 eV added-field ion interaction 50.384886 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87213E+00 rms(broyden)= 0.87198E+00 rms(prec ) = 0.95808E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6987 1.9452 1.6191 1.6191 1.0804 1.0804 0.6922 0.6922 0.6929 0.4538 0.4538 0.1076 0.3448 0.2667 0.2525 0.2046 0.1949 0.1769 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1404.01590864 Ewald energy TEWEN = 354510.69224080 -Hartree energ DENC = -404424.73800165 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.74003984 PAW double counting = 61993.39172725 -60372.47967464 entropy T*S EENTRO = -0.01016284 eigenvalues EBANDS = -2574.87457702 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.31186630 eV energy without entropy = -387.30170347 energy(sigma->0) = -387.30847869 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11612 total energy-change (2. order) :-0.3640423E+00 (-0.5211899E-01) number of electron 674.0000008 magnetization 38.6228848 augmentation part 200.5069007 magnetization 27.0810872 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.845554 electrons x Angstroem Tr[quadrupol] -14401.619340 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.020917 eV added-field ion interaction 47.441995 eV (added to PSCEN) Broyden mixing: rms(total) = 0.80483E+00 rms(broyden)= 0.80462E+00 rms(prec ) = 0.87126E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7114 1.9040 1.6759 1.6759 1.1238 1.1238 0.7538 0.7538 0.7619 0.5920 0.5920 0.1076 0.3291 0.2955 0.2712 0.2559 0.2087 0.1958 0.1849 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1401.07337072 Ewald energy TEWEN = 354510.69224080 -Hartree energ DENC = -404437.22232752 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.56998273 PAW double counting = 61993.96669207 -60372.75137255 entropy T*S EENTRO = -0.01255330 eigenvalues EBANDS = -2559.94257488 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.67590861 eV energy without entropy = -387.66335531 energy(sigma->0) = -387.67172418 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11414 total energy-change (2. order) :-0.4485880E+00 (-0.2334304E-01) number of electron 674.0000008 magnetization 35.4250181 augmentation part 200.3295114 magnetization 23.7847378 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.747421 electrons x Angstroem Tr[quadrupol] -14402.653779 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016343 eV added-field ion interaction 41.935980 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72377E+00 rms(broyden)= 0.72347E+00 rms(prec ) = 0.75846E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7694 3.0592 2.0625 1.4426 1.4426 0.8972 0.8972 0.7154 0.7154 0.6053 0.6053 0.1076 0.3449 0.3449 0.2775 0.2644 0.2555 0.2036 0.1855 0.1918 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1395.57192956 Ewald energy TEWEN = 354510.69224080 -Hartree energ DENC = -404465.04863652 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.14514207 PAW double counting = 61979.52151688 -60357.78731944 entropy T*S EENTRO = -0.01266291 eigenvalues EBANDS = -2527.15734038 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.12449662 eV energy without entropy = -388.11183371 energy(sigma->0) = -388.12027565 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13059 total energy-change (2. order) :-0.2667793E+01 (-0.1018626E+00) number of electron 674.0000008 magnetization 34.2443292 augmentation part 200.2991640 magnetization 23.5611380 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.801732 electrons x Angstroem Tr[quadrupol] -14401.967902 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018805 eV added-field ion interaction 44.983268 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71369E+00 rms(broyden)= 0.71368E+00 rms(prec ) = 0.74929E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7653 3.3729 2.0247 1.4732 1.4732 0.9132 0.9132 0.6850 0.6850 0.5626 0.5626 0.4159 0.4159 0.1076 0.3051 0.3051 0.2536 0.2536 0.1825 0.2057 0.1950 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1398.61675585 Ewald energy TEWEN = 354510.69224080 -Hartree energ DENC = -404455.83225914 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.35529718 PAW double counting = 61913.62544333 -60291.49357824 entropy T*S EENTRO = -0.00993500 eigenvalues EBANDS = -2540.69688781 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.79228972 eV energy without entropy = -390.78235472 energy(sigma->0) = -390.78897805 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11570 total energy-change (2. order) :-0.1432369E+01 (-0.2031439E-01) number of electron 674.0000008 magnetization 30.2777973 augmentation part 200.4062264 magnetization 20.3364250 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.829627 electrons x Angstroem Tr[quadrupol] -14401.623223 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.020136 eV added-field ion interaction 44.073076 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71575E+00 rms(broyden)= 0.71544E+00 rms(prec ) = 0.76316E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7996 3.9035 1.9992 1.5603 1.5603 1.0291 1.0291 0.7404 0.7404 0.6629 0.6629 0.4446 0.4446 0.1076 0.3082 0.3082 0.2540 0.2540 0.2109 0.1993 0.1865 0.1865 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1397.70523296 Ewald energy TEWEN = 354510.69224080 -Hartree energ DENC = -404447.38858004 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.28320206 PAW double counting = 61906.97142679 -60284.90046237 entropy T*S EENTRO = -0.01435218 eigenvalues EBANDS = -2548.52399995 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -392.22465861 eV energy without entropy = -392.21030643 energy(sigma->0) = -392.21987455 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13615 total energy-change (2. order) :-0.5206859E+01 (-0.1110842E+00) number of electron 674.0000008 magnetization 26.9575076 augmentation part 200.2067074 magnetization 17.9599317 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.688945 electrons x Angstroem Tr[quadrupol] -14402.889838 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013886 eV added-field ion interaction 32.488389 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57377E+00 rms(broyden)= 0.57325E+00 rms(prec ) = 0.60303E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8221 4.3176 2.0061 1.6719 1.6719 1.0950 1.0950 0.8012 0.8012 0.6509 0.6509 0.4934 0.4934 0.1076 0.3145 0.3145 0.3003 0.2711 0.2559 0.1818 0.2030 0.1949 0.1949 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1386.12679568 Ewald energy TEWEN = 354510.69224080 -Hartree energ DENC = -404469.27146158 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.70994289 PAW double counting = 61911.43774760 -60289.14856475 entropy T*S EENTRO = -0.02383074 eigenvalues EBANDS = -2515.90502094 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.43151774 eV energy without entropy = -397.40768700 energy(sigma->0) = -397.42357416 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13173 total energy-change (2. order) :-0.4037792E+01 (-0.8978108E-01) number of electron 674.0000008 magnetization 24.6825211 augmentation part 200.1641497 magnetization 17.1999041 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.646560 electrons x Angstroem Tr[quadrupol] -14402.469854 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012230 eV added-field ion interaction 28.560528 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54188E+00 rms(broyden)= 0.54179E+00 rms(prec ) = 0.56134E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8129 4.4756 1.9964 1.7096 1.7096 1.1182 1.1182 0.8062 0.8062 0.6468 0.6468 0.4740 0.4740 0.3596 0.3596 0.1076 0.3023 0.3023 0.2542 0.2542 0.2072 0.1981 0.1852 0.1852 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1382.20059021 Ewald energy TEWEN = 354510.69224080 -Hartree energ DENC = -404449.47857995 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.23895376 PAW double counting = 61900.11723609 -60278.05203704 entropy T*S EENTRO = -0.03430964 eigenvalues EBANDS = -2532.10403730 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.46930974 eV energy without entropy = -401.43500011 energy(sigma->0) = -401.45787320 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11802 total energy-change (2. order) :-0.1075043E+01 (-0.2635720E-01) number of electron 674.0000008 magnetization 23.3033216 augmentation part 200.1383751 magnetization 16.9423090 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.601116 electrons x Angstroem Tr[quadrupol] -14402.524745 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010571 eV added-field ion interaction 24.759603 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56295E+00 rms(broyden)= 0.56293E+00 rms(prec ) = 0.58270E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7945 4.4424 2.0016 1.6890 1.6890 1.1137 1.1137 0.8161 0.8161 0.6539 0.6539 0.3693 0.4968 0.4968 0.1076 0.3574 0.3574 0.3028 0.3028 0.2566 0.2566 0.2055 0.1972 0.1840 0.1879 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1378.40132408 Ewald energy TEWEN = 354510.69224080 -Hartree energ DENC = -404444.09553239 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.26439832 PAW double counting = 61891.11310669 -60269.07837974 entropy T*S EENTRO = -0.03385800 eigenvalues EBANDS = -2533.75828602 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.54435295 eV energy without entropy = -402.51049495 energy(sigma->0) = -402.53306695 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11003 total energy-change (2. order) :-0.3635148E+00 (-0.8866680E-02) number of electron 674.0000008 magnetization 24.7518535 augmentation part 200.1218441 magnetization 19.1016002 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.562053 electrons x Angstroem Tr[quadrupol] -14402.833968 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009242 eV added-field ion interaction 21.473666 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56705E+00 rms(broyden)= 0.56704E+00 rms(prec ) = 0.58322E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8561 4.8039 1.7071 1.9917 1.6571 1.6571 1.1565 1.1565 0.8619 0.8619 0.6575 0.6575 0.5882 0.5882 0.4015 0.4015 0.1076 0.3103 0.3103 0.2612 0.2553 0.2370 0.2037 0.1830 0.1959 0.1900 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.11671669 Ewald energy TEWEN = 354510.69224080 -Hartree energ DENC = -404446.89955067 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.91785398 PAW double counting = 61886.41823852 -60264.33666893 entropy T*S EENTRO = -0.03092244 eigenvalues EBANDS = -2527.73640898 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.90786772 eV energy without entropy = -402.87694527 energy(sigma->0) = -402.89756024 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10797 total energy-change (2. order) : 0.4379885E+00 (-0.5476416E-02) number of electron 674.0000008 magnetization 26.9387146 augmentation part 200.1461952 magnetization 20.3632293 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.588168 electrons x Angstroem Tr[quadrupol] -14402.355194 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010121 eV added-field ion interaction 18.961666 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56844E+00 rms(broyden)= 0.56843E+00 rms(prec ) = 0.59000E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9012 5.1899 2.8401 1.9779 1.6416 1.6416 1.2128 1.2128 0.9057 0.9057 0.6598 0.6598 0.6408 0.6408 0.4074 0.4074 0.1076 0.3132 0.3132 0.2653 0.2593 0.2593 0.2042 0.1839 0.1863 0.1970 0.1970 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.60383796 Ewald energy TEWEN = 354510.69224080 -Hartree energ DENC = -404445.50748926 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.36507402 PAW double counting = 61895.19025051 -60273.14437984 entropy T*S EENTRO = -0.03441233 eigenvalues EBANDS = -2526.58563436 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.46987917 eV energy without entropy = -402.43546685 energy(sigma->0) = -402.45840840 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11903 total energy-change (2. order) : 0.1732212E+00 (-0.1130619E-01) number of electron 674.0000008 magnetization 30.2622900 augmentation part 200.1549548 magnetization 22.1035187 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.575512 electrons x Angstroem Tr[quadrupol] -14402.174273 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009690 eV added-field ion interaction 16.836543 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48439E+00 rms(broyden)= 0.48436E+00 rms(prec ) = 0.49642E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9681 5.1914 4.7883 1.9763 1.5991 1.5991 1.3466 1.3466 0.9522 0.9522 0.6635 0.6635 0.6681 0.6681 0.4794 0.4175 0.1076 0.3745 0.3108 0.3108 0.2668 0.2539 0.2539 0.2043 0.1967 0.1893 0.1834 0.1748 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.47914612 Ewald energy TEWEN = 354510.69224080 -Hartree energ DENC = -404450.96499909 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.62237749 PAW double counting = 61925.54697769 -60303.51151573 entropy T*S EENTRO = -0.02601611 eigenvalues EBANDS = -2519.08550247 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.29665797 eV energy without entropy = -402.27064186 energy(sigma->0) = -402.28798593 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13125 total energy-change (2. order) :-0.7673843E+00 (-0.6726790E-01) number of electron 674.0000008 magnetization 30.7412632 augmentation part 200.1408833 magnetization 21.1329680 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.541015 electrons x Angstroem Tr[quadrupol] -14402.479333 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008563 eV added-field ion interaction 17.441515 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48914E+00 rms(broyden)= 0.48904E+00 rms(prec ) = 0.49606E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9467 5.1026 5.1636 1.9782 1.5780 1.5780 1.3706 1.3706 0.9540 0.9540 0.6640 0.6640 0.6698 0.6698 0.4732 0.4234 0.1076 0.3701 0.3107 0.3107 0.2681 0.2540 0.2540 0.2043 0.1968 0.1891 0.1834 0.1744 0.0704 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.08524479 Ewald energy TEWEN = 354510.69224080 -Hartree energ DENC = -404462.43731172 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.27348125 PAW double counting = 61987.29190020 -60365.36854963 entropy T*S EENTRO = -0.01119098 eigenvalues EBANDS = -2508.54049032 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.06404230 eV energy without entropy = -403.05285132 energy(sigma->0) = -403.06031197 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11122 total energy-change (2. order) :-0.1474653E+00 (-0.1065266E-01) number of electron 674.0000008 magnetization 25.5619271 augmentation part 200.1400530 magnetization 15.8206822 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.541725 electrons x Angstroem Tr[quadrupol] -14402.477669 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008586 eV added-field ion interaction 17.464400 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49948E+00 rms(broyden)= 0.49947E+00 rms(prec ) = 0.50628E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9058 5.9774 2.7367 1.9459 1.6782 1.6782 1.3193 1.3193 0.9242 0.9576 0.9576 0.6712 0.6712 0.6671 0.6671 0.5385 0.4297 0.1076 0.3757 0.3266 0.3032 0.3032 0.2636 0.2538 0.2462 0.2041 0.1962 0.1831 0.1898 0.1748 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.10810705 Ewald energy TEWEN = 354510.69224080 -Hartree energ DENC = -404463.61570070 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.21254889 PAW double counting = 61993.04379130 -60371.11547837 entropy T*S EENTRO = -0.01070445 eigenvalues EBANDS = -2507.47694548 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.21150764 eV energy without entropy = -403.20080319 energy(sigma->0) = -403.20793949 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14614 total energy-change (2. order) :-0.5621445E+00 (-0.2532964E+00) number of electron 674.0000008 magnetization 21.3003694 augmentation part 200.1282099 magnetization 13.5314652 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.451642 electrons x Angstroem Tr[quadrupol] -14403.341171 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005968 eV added-field ion interaction 15.907799 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49776E+00 rms(broyden)= 0.49775E+00 rms(prec ) = 0.51021E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9770 7.5457 2.2193 2.2193 2.0019 1.7879 1.7879 1.2836 1.2836 0.9591 0.9591 0.6860 0.6860 0.6790 0.6790 0.5081 0.5081 0.1076 0.3946 0.3946 0.3094 0.3094 0.2877 0.2588 0.2588 0.2465 0.2041 0.1964 0.1896 0.1832 0.1747 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.55412349 Ewald energy TEWEN = 354510.69224080 -Hartree energ DENC = -404463.40473232 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.18975719 PAW double counting = 61977.93907943 -60356.19825877 entropy T*S EENTRO = -0.02654884 eigenvalues EBANDS = -2505.46994639 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.77365211 eV energy without entropy = -403.74710327 energy(sigma->0) = -403.76480250 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14481 total energy-change (2. order) : 0.3238306E+00 (-0.5812343E-01) number of electron 674.0000008 magnetization 14.6184644 augmentation part 200.0729418 magnetization 8.9959095 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.326546 electrons x Angstroem Tr[quadrupol] -14404.773075 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003120 eV added-field ion interaction 11.501660 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60403E+00 rms(broyden)= 0.60401E+00 rms(prec ) = 0.62320E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0488 9.8003 2.4719 2.4719 2.0529 1.8389 1.8389 1.2580 1.2580 0.9618 0.9618 0.6978 0.6978 0.6876 0.6876 0.5185 0.5185 0.4438 0.1076 0.3683 0.3285 0.3080 0.3080 0.2612 0.2582 0.2496 0.2090 0.2036 0.1962 0.1898 0.1831 0.1747 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.15083332 Ewald energy TEWEN = 354510.69224080 -Hartree energ DENC = -404478.64468240 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.28023785 PAW double counting = 61971.91165740 -60350.16484991 entropy T*S EENTRO = -0.03246115 eigenvalues EBANDS = -2485.59343073 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.44982151 eV energy without entropy = -403.41736035 energy(sigma->0) = -403.43900112 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15168 total energy-change (2. order) : 0.1381303E+01 (-0.5513688E-01) number of electron 674.0000008 magnetization 7.1414134 augmentation part 200.0213488 magnetization 4.3533575 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.211480 electrons x Angstroem Tr[quadrupol] -14407.078386 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001308 eV added-field ion interaction 14.389575 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64394E+00 rms(broyden)= 0.64390E+00 rms(prec ) = 0.65468E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1271 12.7738 2.5905 2.5905 2.0679 1.8375 1.8375 1.2298 1.2298 0.9550 0.9550 0.7119 0.7119 0.6510 0.6510 0.5541 0.5541 0.5065 0.1076 0.3777 0.3777 0.3118 0.3118 0.2883 0.2620 0.2542 0.2460 0.2041 0.1963 0.1898 0.1831 0.1769 0.1734 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.04055890 Ewald energy TEWEN = 354510.69224080 -Hartree energ DENC = -404499.68514549 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.40655725 PAW double counting = 61943.24656072 -60321.38443389 entropy T*S EENTRO = 0.00099682 eigenvalues EBANDS = -2467.33648675 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.06851831 eV energy without entropy = -402.06951514 energy(sigma->0) = -402.06885059 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14945 total energy-change (2. order) : 0.8272341E+00 (-0.3492067E-01) number of electron 674.0000008 magnetization 6.6670871 augmentation part 200.0443900 magnetization 5.1879116 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.107812 electrons x Angstroem Tr[quadrupol] -14408.652361 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000340 eV added-field ion interaction 8.300801 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46887E+00 rms(broyden)= 0.46881E+00 rms(prec ) = 0.48183E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0964 12.8537 2.5595 2.5595 2.0507 1.8309 1.8309 1.2482 1.2482 0.9566 0.9566 0.6953 0.6953 0.6480 0.6480 0.5219 0.5219 0.5104 0.3663 0.3663 0.1076 0.3130 0.3130 0.2672 0.2672 0.2504 0.2138 0.2138 0.2202 0.2036 0.1955 0.1904 0.1830 0.1752 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.95275394 Ewald energy TEWEN = 354510.69224080 -Hartree energ DENC = -404509.13765380 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.04920254 PAW double counting = 61903.20474567 -60281.35775943 entropy T*S EENTRO = 0.01587916 eigenvalues EBANDS = -2451.61132643 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.24128423 eV energy without entropy = -401.25716340 energy(sigma->0) = -401.24657729 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10901 total energy-change (2. order) :-0.6036758E+00 (-0.2461852E-02) number of electron 674.0000008 magnetization 7.1294298 augmentation part 200.0644662 magnetization 5.7537735 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.109471 electrons x Angstroem Tr[quadrupol] -14408.743247 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000351 eV added-field ion interaction 9.081765 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42967E+00 rms(broyden)= 0.42967E+00 rms(prec ) = 0.44385E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1091 13.0965 2.5697 2.5697 2.0236 1.8754 1.8754 1.3096 1.3096 0.9638 0.9638 0.6356 0.6356 0.7041 0.7041 0.6671 0.6671 0.5385 0.5385 0.4590 0.1076 0.3541 0.3541 0.3123 0.3123 0.2777 0.2597 0.2564 0.2458 0.2041 0.1963 0.1897 0.1831 0.1746 0.1739 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.73370699 Ewald energy TEWEN = 354510.69224080 -Hartree energ DENC = -404506.38560208 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.51100314 PAW double counting = 61905.68981771 -60283.88106283 entropy T*S EENTRO = 0.01420871 eigenvalues EBANDS = -2455.16990581 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.84496006 eV energy without entropy = -401.85916877 energy(sigma->0) = -401.84969630 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12013 total energy-change (2. order) :-0.1163581E+01 (-0.5134330E-02) number of electron 674.0000008 magnetization 4.0733581 augmentation part 200.0857104 magnetization 2.6787429 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.113979 electrons x Angstroem Tr[quadrupol] -14408.661549 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000380 eV added-field ion interaction 9.795834 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40014E+00 rms(broyden)= 0.40014E+00 rms(prec ) = 0.41210E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1892 15.9276 2.4718 2.4718 2.0013 2.0013 2.0354 1.3916 1.3916 0.9729 0.9729 0.7919 0.7919 0.7640 0.7640 0.6539 0.6539 0.5680 0.5680 0.4749 0.1076 0.3825 0.3825 0.3170 0.3093 0.3093 0.2638 0.2570 0.2570 0.2447 0.2041 0.1964 0.1896 0.1832 0.1743 0.1743 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.44774644 Ewald energy TEWEN = 354510.69224080 -Hartree energ DENC = -404500.88803180 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.44809770 PAW double counting = 61914.33600408 -60292.57785344 entropy T*S EENTRO = 0.01573220 eigenvalues EBANDS = -2461.43311018 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.00854088 eV energy without entropy = -403.02427308 energy(sigma->0) = -403.01378495 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14289 total energy-change (2. order) :-0.1679774E+01 (-0.1761272E-01) number of electron 674.0000008 magnetization 1.8529647 augmentation part 200.1257324 magnetization 0.9648504 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.028609 electrons x Angstroem Tr[quadrupol] -14409.346167 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000024 eV added-field ion interaction 2.373443 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28662E+00 rms(broyden)= 0.28660E+00 rms(prec ) = 0.29389E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2579 18.4572 2.2345 2.2345 2.3230 2.3230 2.0817 1.4325 1.4325 0.9864 0.9864 0.8538 0.8538 0.8461 0.8461 0.6415 0.6415 0.6204 0.6204 0.5529 0.3973 0.3973 0.1076 0.3603 0.3111 0.3111 0.2977 0.2605 0.2550 0.2550 0.2419 0.2041 0.1963 0.1896 0.1831 0.1742 0.1742 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.02571151 Ewald energy TEWEN = 354510.69224080 -Hartree energ DENC = -404496.61511833 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.83550026 PAW double counting = 61900.93184107 -60279.19854880 entropy T*S EENTRO = 0.00549742 eigenvalues EBANDS = -2458.31607258 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.68831534 eV energy without entropy = -404.69381276 energy(sigma->0) = -404.69014781 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14467 total energy-change (2. order) :-0.1659184E+01 (-0.4472044E-01) number of electron 674.0000008 magnetization 1.5612320 augmentation part 200.1470011 magnetization 1.1682193 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.035555 electrons x Angstroem Tr[quadrupol] -14409.899557 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000037 eV added-field ion interaction -2.737503 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25433E+00 rms(broyden)= 0.25428E+00 rms(prec ) = 0.26948E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2624 19.1175 2.5232 2.5232 2.2072 2.2072 2.0872 1.4396 1.4396 1.0030 1.0030 0.8475 0.8475 0.8709 0.8709 0.6421 0.6421 0.6216 0.6216 0.5678 0.4111 0.4111 0.1076 0.3278 0.3278 0.3119 0.3119 0.2874 0.2611 0.2555 0.2510 0.2395 0.2041 0.1963 0.1896 0.1832 0.1742 0.1742 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.91475259 Ewald energy TEWEN = 354510.69224080 -Hartree energ DENC = -404491.66254528 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.36274917 PAW double counting = 61873.51340682 -60251.75648728 entropy T*S EENTRO = 0.00228961 eigenvalues EBANDS = -2458.36453920 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.34749946 eV energy without entropy = -406.34978907 energy(sigma->0) = -406.34826266 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13903 total energy-change (2. order) :-0.1107872E+01 (-0.1223315E+00) number of electron 674.0000008 magnetization 1.5653720 augmentation part 200.1513255 magnetization 1.2766241 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.038185 electrons x Angstroem Tr[quadrupol] -14409.896343 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000043 eV added-field ion interaction -2.826014 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22539E+00 rms(broyden)= 0.22532E+00 rms(prec ) = 0.24106E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2606 19.5293 2.6844 2.6844 2.2240 2.2240 2.0860 1.4570 1.4570 1.0210 1.0210 0.8914 0.8914 0.8293 0.8293 0.6440 0.6440 0.6215 0.6215 0.5492 0.4629 0.4629 0.1076 0.3615 0.3615 0.3111 0.3111 0.3008 0.2608 0.2551 0.2551 0.2417 0.2041 0.1963 0.1896 0.1832 0.1745 0.1737 0.1787 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.82623551 Ewald energy TEWEN = 354510.69224080 -Hartree energ DENC = -404484.04399059 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.53976057 PAW double counting = 61870.80623342 -60249.18279710 entropy T*S EENTRO = 0.00183913 eigenvalues EBANDS = -2466.04552654 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.45537149 eV energy without entropy = -407.45721062 energy(sigma->0) = -407.45598453 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14322 total energy-change (2. order) :-0.9069615E+00 (-0.3946027E+00) number of electron 674.0000008 magnetization 1.6045990 augmentation part 200.1516885 magnetization 1.3592394 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.025411 electrons x Angstroem Tr[quadrupol] -14409.753404 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000019 eV added-field ion interaction -1.804801 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21592E+00 rms(broyden)= 0.21575E+00 rms(prec ) = 0.22779E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2300 19.4920 2.6972 2.6972 2.2272 2.2272 2.0901 1.4547 1.4547 1.0231 1.0231 0.8920 0.8920 0.8280 0.8280 0.6419 0.6419 0.6199 0.6199 0.5536 0.4525 0.4525 0.3635 0.3635 0.1076 0.3117 0.3117 0.3020 0.2598 0.2555 0.2555 0.2414 0.0823 0.2041 0.1964 0.1896 0.1737 0.1745 0.1831 0.1842 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.84747215 Ewald energy TEWEN = 354510.69224080 -Hartree energ DENC = -404473.45927730 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.14168886 PAW double counting = 61873.11110102 -60251.67117647 entropy T*S EENTRO = 0.00130985 eigenvalues EBANDS = -2477.97632524 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.36233301 eV energy without entropy = -408.36364287 energy(sigma->0) = -408.36276963 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12484 total energy-change (2. order) : 0.4136510E-03 (-0.1390062E-01) number of electron 674.0000008 magnetization 1.4059780 augmentation part 200.1435878 magnetization 1.1590290 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.026073 electrons x Angstroem Tr[quadrupol] -14409.731278 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000020 eV added-field ion interaction -1.774036 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22844E+00 rms(broyden)= 0.22841E+00 rms(prec ) = 0.23915E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2116 19.7019 2.7220 2.7220 2.2220 2.2220 2.0702 1.4620 1.4620 1.0219 1.0219 0.8932 0.8932 0.8320 0.8320 0.6437 0.6437 0.6218 0.6218 0.5266 0.4601 0.4601 0.1320 0.3663 0.3663 0.1076 0.3114 0.3114 0.3024 0.2580 0.2580 0.2556 0.2405 0.2249 0.2041 0.1963 0.1896 0.1831 0.1741 0.1741 0.1509 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.87823693 Ewald energy TEWEN = 354510.69224080 -Hartree energ DENC = -404472.17939897 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.11469331 PAW double counting = 61872.55485834 -60251.12667359 entropy T*S EENTRO = 0.00125259 eigenvalues EBANDS = -2479.24776209 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.36191936 eV energy without entropy = -408.36317196 energy(sigma->0) = -408.36233689 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10811 total energy-change (2. order) : 0.2261583E-01 (-0.5725559E-03) number of electron 674.0000008 magnetization 1.7340846 augmentation part 200.1348544 magnetization 1.5376215 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.037501 electrons x Angstroem Tr[quadrupol] -14409.856717 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000041 eV added-field ion interaction -2.551677 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22915E+00 rms(broyden)= 0.22915E+00 rms(prec ) = 0.23800E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2031 19.6422 2.5984 2.5984 2.2806 2.2806 2.0272 1.4901 1.4901 1.0274 1.0274 0.6542 0.8290 0.8290 0.8866 0.8866 0.6386 0.6386 0.5986 0.5986 0.5337 0.5065 0.5065 0.1076 0.3705 0.3705 0.3397 0.3397 0.3138 0.3138 0.3058 0.2618 0.2543 0.2543 0.2412 0.2041 0.1963 0.1896 0.1832 0.1742 0.1742 0.1639 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.10057482 Ewald energy TEWEN = 354510.69224080 -Hartree energ DENC = -404473.92729674 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.12199038 PAW double counting = 61882.73109956 -60261.36386205 entropy T*S EENTRO = 0.00101891 eigenvalues EBANDS = -2476.64570252 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.33930353 eV energy without entropy = -408.34032244 energy(sigma->0) = -408.33964317 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14516 total energy-change (2. order) : 0.6977368E+00 (-0.4951488E+00) number of electron 674.0000008 magnetization 1.7671869 augmentation part 200.1619046 magnetization 1.4488593 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.060108 electrons x Angstroem Tr[quadrupol] -14410.031782 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000106 eV added-field ion interaction -4.089890 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17232E+00 rms(broyden)= 0.17221E+00 rms(prec ) = 0.18130E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1891 19.8792 2.6768 2.6768 2.2511 2.2511 2.0320 1.4834 1.4834 1.0352 1.0352 0.6572 0.8950 0.8950 0.8147 0.8147 0.6395 0.6395 0.6184 0.6184 0.5168 0.4545 0.4545 0.1076 0.3769 0.3769 0.3814 0.3814 0.3136 0.3072 0.3072 0.2679 0.2654 0.2543 0.2543 0.2422 0.2041 0.1963 0.1896 0.1831 0.1742 0.1742 0.1637 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.56229717 Ewald energy TEWEN = 354510.69224080 -Hartree energ DENC = -404480.87754605 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.29354197 PAW double counting = 61903.28603968 -60281.94407905 entropy T*S EENTRO = 0.00148895 eigenvalues EBANDS = -2467.60618349 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.64156672 eV energy without entropy = -407.64305568 energy(sigma->0) = -407.64206304 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12884 total energy-change (2. order) :-0.6386879E-01 (-0.7077633E-02) number of electron 674.0000008 magnetization 1.3945755 augmentation part 200.1508789 magnetization 1.0925759 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.055798 electrons x Angstroem Tr[quadrupol] -14409.918780 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000091 eV added-field ion interaction -3.796643 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15678E+00 rms(broyden)= 0.15676E+00 rms(prec ) = 0.16370E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2167 20.7462 2.9188 2.9188 2.2354 2.2354 2.0600 1.5008 1.5008 1.0403 1.0403 0.7188 0.9197 0.9197 0.8020 0.8020 0.7209 0.7209 0.6411 0.6411 0.6149 0.6149 0.5098 0.3945 0.3945 0.3986 0.3986 0.1076 0.3503 0.3093 0.3093 0.2978 0.2618 0.2559 0.2536 0.2430 0.2355 0.2041 0.1963 0.1896 0.1832 0.1742 0.1742 0.1630 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.85555874 Ewald energy TEWEN = 354510.69224080 -Hartree energ DENC = -404477.77966902 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.19315412 PAW double counting = 61905.53988242 -60284.26244139 entropy T*S EENTRO = 0.00121114 eigenvalues EBANDS = -2470.89600564 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.70543551 eV energy without entropy = -407.70664665 energy(sigma->0) = -407.70583922 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13798 total energy-change (2. order) : 0.8241313E-02 (-0.4287341E-02) number of electron 674.0000008 magnetization 1.2626755 augmentation part 200.1624232 magnetization 1.0545390 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.056318 electrons x Angstroem Tr[quadrupol] -14409.753976 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000093 eV added-field ion interaction -3.663947 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12497E+00 rms(broyden)= 0.12490E+00 rms(prec ) = 0.13102E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2433 21.8175 3.0422 3.0422 2.2391 2.2391 2.1115 1.5559 1.5559 0.7556 1.0363 1.0363 0.9853 0.9853 0.8208 0.8208 0.8552 0.8552 0.6531 0.6531 0.5790 0.5790 0.4893 0.4033 0.4033 0.4311 0.4311 0.1076 0.3695 0.3695 0.3085 0.3085 0.2999 0.2646 0.2646 0.2538 0.2538 0.2416 0.2041 0.1963 0.1896 0.1832 0.1742 0.1742 0.1634 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.98825239 Ewald energy TEWEN = 354510.69224080 -Hartree energ DENC = -404469.38269388 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.03578303 PAW double counting = 61908.44323258 -60287.36103908 entropy T*S EENTRO = 0.00052566 eigenvalues EBANDS = -2479.06412901 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.69719420 eV energy without entropy = -407.69771986 energy(sigma->0) = -407.69736942 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14723 total energy-change (2. order) : 0.2322419E+00 (-0.2005540E-01) number of electron 674.0000008 magnetization 1.5301066 augmentation part 200.1716337 magnetization 1.3476932 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.044302 electrons x Angstroem Tr[quadrupol] -14409.409975 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000057 eV added-field ion interaction -2.882243 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10437E+00 rms(broyden)= 0.10434E+00 rms(prec ) = 0.10990E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2383 22.9205 2.8785 2.1866 2.1866 2.0214 0.7071 1.1362 1.1362 1.0585 1.0585 0.8185 0.8185 0.7465 0.7465 0.7177 0.7177 0.6235 0.6235 0.6019 0.4653 0.4653 0.4600 0.3777 0.3777 0.3191 0.3191 0.2630 0.2630 0.2938 0.2664 0.2526 0.2413 0.1791 0.1791 0.1621 0.1691 0.1749 0.2102 0.1978 0.1895 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.76999174 Ewald energy TEWEN = 354510.69224080 -Hartree energ DENC = -404461.24835271 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.05958429 PAW double counting = 61909.99985933 -60289.00852754 entropy T*S EENTRO = 0.00050294 eigenvalues EBANDS = -2487.68088446 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.46495230 eV energy without entropy = -407.46545524 energy(sigma->0) = -407.46511994 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15354 total energy-change (2. order) : 0.2103564E+00 (-0.1094632E-01) number of electron 674.0000008 magnetization 1.1774157 augmentation part 200.1794500 magnetization 0.9321414 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.001535 electrons x Angstroem Tr[quadrupol] -14408.636610 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.095289 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77877E-01 rms(broyden)= 0.77823E-01 rms(prec ) = 0.80915E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2415 23.5517 2.8632 2.1706 2.1706 1.5955 1.5955 0.7090 1.1440 1.1440 0.8119 0.8119 0.8800 0.8800 0.8778 0.8778 0.7249 0.7249 0.6000 0.6000 0.4703 0.4703 0.4599 0.3820 0.3820 0.3579 0.3195 0.2888 0.2888 0.2968 0.1610 0.1663 0.1756 0.1756 0.1749 0.1895 0.1977 0.2099 0.2627 0.2396 0.2457 0.2557 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.55700368 Ewald energy TEWEN = 354510.69224080 -Hartree energ DENC = -404444.62516066 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.03139549 PAW double counting = 61920.07968138 -60299.29870878 entropy T*S EENTRO = -0.00031663 eigenvalues EBANDS = -2506.64136454 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.25459595 eV energy without entropy = -407.25427932 energy(sigma->0) = -407.25449040 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13431 total energy-change (2. order) : 0.2112076E+00 (-0.7200276E-02) number of electron 674.0000008 magnetization 1.0053968 augmentation part 200.1866907 magnetization 0.8200167 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.000698 electrons x Angstroem Tr[quadrupol] -14408.489013 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.043350 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72103E-01 rms(broyden)= 0.72099E-01 rms(prec ) = 0.74793E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2401 23.6157 2.7401 2.1673 2.1673 1.8797 1.8797 0.7104 1.1562 1.1562 1.0056 1.0056 0.8050 0.8050 0.8320 0.8320 0.7228 0.7228 0.5964 0.5964 0.4703 0.4703 0.5282 0.4719 0.3788 0.3788 0.3554 0.3187 0.2868 0.2868 0.2969 0.1549 0.1656 0.1773 0.1773 0.1748 0.1896 0.1972 0.2085 0.2632 0.2389 0.2437 0.2540 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.69564269 Ewald energy TEWEN = 354510.69224080 -Hartree energ DENC = -404440.56852863 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.15973125 PAW double counting = 61924.23094373 -60303.43120437 entropy T*S EENTRO = -0.00017728 eigenvalues EBANDS = -2510.77266984 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.04338834 eV energy without entropy = -407.04321106 energy(sigma->0) = -407.04332924 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14028 total energy-change (2. order) : 0.4802722E+00 (-0.1116128E-01) number of electron 674.0000008 magnetization 0.6658684 augmentation part 200.1887963 magnetization 0.4955946 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.007454 electrons x Angstroem Tr[quadrupol] -14408.199280 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction 0.462697 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84104E-01 rms(broyden)= 0.84075E-01 rms(prec ) = 0.86625E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2411 23.8188 2.7415 2.1872 2.1872 2.0332 2.0332 0.7093 1.1934 1.1934 1.0950 1.0950 0.7944 0.7944 0.9752 0.7215 0.7215 0.6625 0.6625 0.4834 0.4834 0.5383 0.5383 0.5236 0.4239 0.4239 0.3739 0.3278 0.3170 0.2852 0.2852 0.2964 0.1583 0.1665 0.1761 0.1761 0.1749 0.1896 0.1978 0.2089 0.2632 0.2392 0.2441 0.2542 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.11498776 Ewald energy TEWEN = 354510.69224080 -Hartree energ DENC = -404435.84775617 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.53666859 PAW double counting = 61931.48194658 -60310.64778734 entropy T*S EENTRO = -0.00036091 eigenvalues EBANDS = -2515.84368877 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.56311615 eV energy without entropy = -406.56275524 energy(sigma->0) = -406.56299585 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14567 total energy-change (2. order) : 0.6393579E+00 (-0.1253205E-01) number of electron 674.0000008 magnetization 0.5022746 augmentation part 200.1915373 magnetization 0.3844557 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.018204 electrons x Angstroem Tr[quadrupol] -14407.758232 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000010 eV added-field ion interaction 1.075721 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10263E+00 rms(broyden)= 0.10259E+00 rms(prec ) = 0.10544E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2322 23.8770 2.7568 2.1868 2.1868 2.0552 2.0552 0.7013 1.2423 1.2423 1.1073 1.1073 1.1169 0.7924 0.7924 0.7350 0.7350 0.6731 0.6254 0.6254 0.5790 0.5790 0.4310 0.4310 0.4434 0.4434 0.3772 0.3699 0.3189 0.3189 0.3005 0.2832 0.2832 0.1585 0.1676 0.1748 0.1748 0.1751 0.1895 0.1985 0.2092 0.2644 0.2532 0.2366 0.2419 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.72800403 Ewald energy TEWEN = 354510.69224080 -Hartree energ DENC = -404428.18514707 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.04696527 PAW double counting = 61937.18846296 -60316.32661546 entropy T*S EENTRO = -0.00028532 eigenvalues EBANDS = -2524.01801674 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.92375823 eV energy without entropy = -405.92347290 energy(sigma->0) = -405.92366312 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13889 total energy-change (2. order) : 0.6681846E+00 (-0.6190577E-02) number of electron 674.0000008 magnetization 0.2884690 augmentation part 200.1884749 magnetization 0.1933875 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.020764 electrons x Angstroem Tr[quadrupol] -14407.538916 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000013 eV added-field ion interaction 1.226972 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12461E+00 rms(broyden)= 0.12460E+00 rms(prec ) = 0.12813E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1395 18.7279 2.8327 1.9960 1.9960 1.7397 1.7397 1.5733 0.7238 1.2897 0.7513 0.7513 0.8855 0.8855 0.8500 0.8500 0.6161 0.6161 0.6064 0.4124 0.4124 0.4468 0.3251 0.3251 0.3627 0.3627 0.3593 0.3008 0.3108 0.2660 0.2660 0.2507 0.2407 0.2300 0.1600 0.2147 0.1918 0.1918 0.1715 0.1746 0.1750 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.87925165 Ewald energy TEWEN = 354510.69224080 -Hartree energ DENC = -404425.41363874 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.61134555 PAW double counting = 61943.78395885 -60322.90277306 entropy T*S EENTRO = -0.00025136 eigenvalues EBANDS = -2526.85634060 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.25557360 eV energy without entropy = -405.25532224 energy(sigma->0) = -405.25548981 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14831 total energy-change (2. order) : 0.1121759E+01 (-0.9248264E-02) number of electron 674.0000008 magnetization 0.3580830 augmentation part 200.1760714 magnetization 0.2863134 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.012556 electrons x Angstroem Tr[quadrupol] -14407.335571 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000005 eV added-field ion interaction 0.741965 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16222E+00 rms(broyden)= 0.16220E+00 rms(prec ) = 0.16592E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1222 18.7716 2.8336 1.9713 1.9713 1.7795 1.7795 1.4572 1.4572 0.5605 0.7818 0.7818 0.8823 0.8823 0.7817 0.7817 0.7609 0.4601 0.4601 0.5864 0.5864 0.3887 0.3887 0.3443 0.3443 0.3852 0.3852 0.3219 0.3219 0.3008 0.1709 0.1709 0.1647 0.1729 0.1746 0.1884 0.2100 0.2646 0.2595 0.2334 0.2512 0.2419 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.39425340 Ewald energy TEWEN = 354510.69224080 -Hartree energ DENC = -404424.85841425 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.60474047 PAW double counting = 61953.45653002 -60332.53815840 entropy T*S EENTRO = -0.00023492 eigenvalues EBANDS = -2526.83540462 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.13381418 eV energy without entropy = -404.13357926 energy(sigma->0) = -404.13373587 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13844 total energy-change (2. order) : 0.8797145E+00 (-0.3822142E-02) number of electron 674.0000008 magnetization 0.3922785 augmentation part 200.1655569 magnetization 0.2943773 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.002691 electrons x Angstroem Tr[quadrupol] -14407.278966 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.158985 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19356E+00 rms(broyden)= 0.19355E+00 rms(prec ) = 0.19788E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1226 18.9439 2.8334 2.0936 2.0936 1.8819 1.8819 1.5396 0.6645 0.6645 1.0277 1.0277 0.6536 0.6536 0.8657 0.8657 0.7979 0.7979 0.4792 0.4792 0.5828 0.5828 0.4619 0.3632 0.3632 0.4062 0.3490 0.3490 0.1556 0.1678 0.1730 0.1747 0.1898 0.2006 0.2006 0.3170 0.3170 0.3002 0.2382 0.2418 0.2605 0.2521 0.2552 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.81127740 Ewald energy TEWEN = 354510.69224080 -Hartree energ DENC = -404426.95747791 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.41423949 PAW double counting = 61964.84118792 -60343.89540641 entropy T*S EENTRO = -0.00021464 eigenvalues EBANDS = -2524.11057962 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.25409965 eV energy without entropy = -403.25388500 energy(sigma->0) = -403.25402810 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11461 total energy-change (2. order) :-0.4806959E+00 (-0.9177323E-03) number of electron 674.0000008 magnetization 0.6632067 augmentation part 200.1700489 magnetization 0.5621257 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.011073 electrons x Angstroem Tr[quadrupol] -14407.236483 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000004 eV added-field ion interaction 0.654346 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17677E+00 rms(broyden)= 0.17677E+00 rms(prec ) = 0.18070E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1596 18.8326 2.3440 2.8459 2.0389 2.0389 2.1568 2.1568 1.7907 0.4858 1.1400 1.1400 0.7049 0.7049 0.8744 0.8744 0.7590 0.7590 0.4959 0.4959 0.5378 0.5378 0.4716 0.4716 0.3808 0.3808 0.3444 0.3444 0.3421 0.3249 0.3079 0.2991 0.1549 0.1667 0.1722 0.1746 0.1887 0.1887 0.2025 0.2612 0.2322 0.2423 0.2454 0.2533 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.30663538 Ewald energy TEWEN = 354510.69224080 -Hartree energ DENC = -404424.67635780 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.96822166 PAW double counting = 61960.37535226 -60339.44198583 entropy T*S EENTRO = -0.00024993 eigenvalues EBANDS = -2526.90928540 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.73479555 eV energy without entropy = -403.73454562 energy(sigma->0) = -403.73471224 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16172 total energy-change (2. order) :-0.2301762E+01 (-0.2789669E-01) number of electron 674.0000008 magnetization 0.6133976 augmentation part 200.1913788 magnetization 0.4716354 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.055894 electrons x Angstroem Tr[quadrupol] -14406.817714 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000091 eV added-field ion interaction 3.302852 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10591E+00 rms(broyden)= 0.10585E+00 rms(prec ) = 0.10791E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1800 18.8332 3.3687 3.0363 2.1153 2.1153 2.2077 2.2077 1.6170 0.5101 1.1911 1.1911 0.6833 0.6833 0.8752 0.8752 0.8221 0.8221 0.6649 0.4894 0.4894 0.5231 0.5231 0.5140 0.3480 0.3480 0.3946 0.3627 0.3627 0.3334 0.3334 0.1558 0.1673 0.1720 0.1746 0.1886 0.1886 0.2017 0.3002 0.2948 0.2610 0.2334 0.2422 0.2448 0.2533 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.95505344 Ewald energy TEWEN = 354510.69224080 -Hartree energ DENC = -404410.13608296 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.87979557 PAW double counting = 61941.10425370 -60320.22508270 entropy T*S EENTRO = -0.00040469 eigenvalues EBANDS = -2544.25696418 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.03655770 eV energy without entropy = -406.03615301 energy(sigma->0) = -406.03642280 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16454 total energy-change (2. order) :-0.2155805E+01 (-0.1227893E+00) number of electron 674.0000008 magnetization 0.1993630 augmentation part 200.2037663 magnetization 0.0827584 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.099270 electrons x Angstroem Tr[quadrupol] -14406.213797 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000288 eV added-field ion interaction 5.569785 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65188E-01 rms(broyden)= 0.65002E-01 rms(prec ) = 0.65867E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8731 7.3368 2.2908 2.7549 1.9240 1.9240 1.5538 1.5538 1.2795 1.2795 0.4967 0.7931 0.7931 0.8473 0.8473 0.7799 0.7799 0.6171 0.6171 0.4806 0.4806 0.5086 0.3286 0.3286 0.4067 0.4067 0.3337 0.1586 0.1668 0.1881 0.1881 0.1746 0.1879 0.2948 0.2948 0.2994 0.2336 0.2523 0.2516 0.2456 0.2449 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.22178952 Ewald energy TEWEN = 354510.69224080 -Hartree energ DENC = -404392.24469712 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.12957810 PAW double counting = 61923.46109476 -60302.63045048 entropy T*S EENTRO = -0.00032042 eigenvalues EBANDS = -2564.77223074 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.19236226 eV energy without entropy = -408.19204185 energy(sigma->0) = -408.19225546 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13523 total energy-change (2. order) :-0.6572894E-01 (-0.3302656E-02) number of electron 674.0000008 magnetization 0.2914773 augmentation part 200.2024284 magnetization 0.2606645 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.094481 electrons x Angstroem Tr[quadrupol] -14406.112313 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000261 eV added-field ion interaction 5.019193 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62110E-01 rms(broyden)= 0.62086E-01 rms(prec ) = 0.65538E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8802 7.4080 3.3990 2.1227 1.9530 1.9530 1.5180 1.4336 1.4336 0.6099 1.2650 0.7730 0.7730 0.8496 0.8496 0.7807 0.7603 0.7603 0.5008 0.5008 0.5253 0.5253 0.4133 0.4025 0.4025 0.3340 0.3340 0.1526 0.1679 0.1797 0.1747 0.1878 0.3111 0.3003 0.3003 0.2167 0.2374 0.2374 0.2510 0.2510 0.2452 0.2962 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.67122434 Ewald energy TEWEN = 354510.69224080 -Hartree energ DENC = -404389.50277949 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.07305980 PAW double counting = 61917.92452283 -60297.10635068 entropy T*S EENTRO = -0.00010103 eigenvalues EBANDS = -2566.96054107 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.25809120 eV energy without entropy = -408.25799017 energy(sigma->0) = -408.25805752 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14380 total energy-change (2. order) :-0.2496753E+00 (-0.2359332E-01) number of electron 674.0000008 magnetization 0.2513087 augmentation part 200.1995794 magnetization 0.2075641 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.112188 electrons x Angstroem Tr[quadrupol] -14405.831010 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000368 eV added-field ion interaction 5.959875 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58015E-01 rms(broyden)= 0.57997E-01 rms(prec ) = 0.59389E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8914 7.3839 3.7254 2.3439 2.0039 2.0039 1.7529 1.3835 1.3835 0.5225 1.1312 0.8007 0.8007 0.8735 0.7194 0.7194 0.8027 0.8027 0.7241 0.7241 0.5077 0.5077 0.4874 0.3467 0.3467 0.4020 0.4020 0.3394 0.3318 0.1548 0.1683 0.1792 0.1747 0.1879 0.2943 0.2943 0.2887 0.2209 0.2209 0.2377 0.2522 0.2455 0.2455 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.61179925 Ewald energy TEWEN = 354510.69224080 -Hartree energ DENC = -404383.42396879 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.92336383 PAW double counting = 61914.87423283 -60294.04907005 entropy T*S EENTRO = -0.00014439 eigenvalues EBANDS = -2574.08685330 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.50776650 eV energy without entropy = -408.50762211 energy(sigma->0) = -408.50771837 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14177 total energy-change (2. order) :-0.1256042E+00 (-0.1334630E-01) number of electron 674.0000008 magnetization -0.0210912 augmentation part 200.1981697 magnetization -0.0546143 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.121675 electrons x Angstroem Tr[quadrupol] -14405.623748 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000433 eV added-field ion interaction 6.463872 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56174E-01 rms(broyden)= 0.56157E-01 rms(prec ) = 0.57394E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9083 7.6552 3.8853 2.6794 1.9923 1.9923 1.8319 1.3245 1.3245 1.0718 1.0718 0.4591 1.0973 0.9846 0.7601 0.7601 0.7774 0.7774 0.6919 0.6919 0.4963 0.4963 0.5216 0.3704 0.3704 0.4084 0.4084 0.3947 0.3275 0.1593 0.1826 0.1826 0.1700 0.1747 0.2000 0.2141 0.3006 0.2950 0.2950 0.2805 0.2330 0.2438 0.2506 0.2506 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.11573154 Ewald energy TEWEN = 354510.69224080 -Hartree energ DENC = -404378.95849185 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.84380738 PAW double counting = 61910.51571389 -60289.67882269 entropy T*S EENTRO = -0.00013699 eigenvalues EBANDS = -2579.11404611 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.63337071 eV energy without entropy = -408.63323373 energy(sigma->0) = -408.63332505 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15625 total energy-change (2. order) :-0.4359593E+00 (-0.1939937E+00) number of electron 674.0000008 magnetization -0.0507778 augmentation part 200.1941754 magnetization -0.0128154 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.133905 electrons x Angstroem Tr[quadrupol] -14405.379263 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000525 eV added-field ion interaction 7.113569 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91081E-01 rms(broyden)= 0.90988E-01 rms(prec ) = 0.92943E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8937 7.6793 3.8964 2.7041 2.1503 2.1503 1.6040 1.3726 1.3726 1.0526 1.0526 1.2437 0.3203 0.7483 0.7483 0.8820 0.7765 0.7765 0.6738 0.6738 0.5278 0.5278 0.4278 0.4278 0.0720 0.4384 0.4384 0.4038 0.4038 0.3432 0.1605 0.1794 0.1794 0.1692 0.1749 0.2012 0.2124 0.3042 0.3010 0.2925 0.2794 0.2331 0.2453 0.2507 0.2507 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.76533737 Ewald energy TEWEN = 354510.69224080 -Hartree energ DENC = -404371.88714343 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.70124088 PAW double counting = 61899.62410838 -60278.76941091 entropy T*S EENTRO = -0.00011238 eigenvalues EBANDS = -2587.14622402 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.06932999 eV energy without entropy = -409.06921761 energy(sigma->0) = -409.06929253 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13227 total energy-change (2. order) :-0.1326473E-01 (-0.3437403E-02) number of electron 674.0000008 magnetization 0.0793975 augmentation part 200.1897819 magnetization 0.1316672 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.135574 electrons x Angstroem Tr[quadrupol] -14405.357106 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000538 eV added-field ion interaction 7.202205 eV (added to PSCEN) Broyden mixing: rms(total) = 0.95567E-01 rms(broyden)= 0.95548E-01 rms(prec ) = 0.97523E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8578 7.3476 3.6935 1.8771 1.8771 1.3497 1.3497 1.6820 1.3251 1.3251 1.0047 0.6986 0.6986 0.6871 0.6871 0.7134 0.7134 0.6788 0.5189 0.5189 0.1177 0.1177 0.3580 0.3580 0.4366 0.4366 0.4088 0.3639 0.1622 0.1703 0.1744 0.1796 0.1846 0.3002 0.3002 0.2273 0.2428 0.2494 0.2506 0.2506 0.2742 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.85395983 Ewald energy TEWEN = 354510.69224080 -Hartree energ DENC = -404370.90607370 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.67833181 PAW double counting = 61898.10787154 -60277.24983314 entropy T*S EENTRO = -0.00011816 eigenvalues EBANDS = -2588.20960703 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.08259472 eV energy without entropy = -409.08247656 energy(sigma->0) = -409.08255534 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13898 total energy-change (2. order) :-0.4635218E-01 (-0.4684071E-02) number of electron 674.0000008 magnetization 0.1166996 augmentation part 200.1885752 magnetization 0.1496751 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.137239 electrons x Angstroem Tr[quadrupol] -14405.388195 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000551 eV added-field ion interaction 7.290663 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10101E+00 rms(broyden)= 0.10100E+00 rms(prec ) = 0.10305E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8539 7.1407 3.7018 1.9025 1.9025 1.4476 1.4476 1.6808 1.3780 1.3780 1.0031 0.6917 0.6917 0.1947 0.6750 0.6750 0.7368 0.7368 0.5798 0.5798 0.5793 0.5000 0.4006 0.4006 0.4200 0.3648 0.3648 0.1624 0.1702 0.1741 0.1864 0.1864 0.2301 0.2301 0.3010 0.3010 0.2745 0.2367 0.2367 0.2509 0.2509 0.2455 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.94240410 Ewald energy TEWEN = 354510.69224080 -Hartree energ DENC = -404370.98578959 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.66431717 PAW double counting = 61897.31221465 -60276.45562776 entropy T*S EENTRO = -0.00017493 eigenvalues EBANDS = -2588.24916466 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.12894690 eV energy without entropy = -409.12877197 energy(sigma->0) = -409.12888859 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10962 total energy-change (2. order) : 0.1619098E-01 (-0.1399899E-03) number of electron 674.0000008 magnetization 0.1670753 augmentation part 200.1865134 magnetization 0.1907220 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.135652 electrons x Angstroem Tr[quadrupol] -14405.398022 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000538 eV added-field ion interaction 7.206361 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10329E+00 rms(broyden)= 0.10329E+00 rms(prec ) = 0.10558E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8563 7.0933 3.7609 2.0144 2.0144 1.4699 1.4699 1.6822 1.4104 1.4104 1.1396 0.4026 0.6913 0.6913 0.7481 0.7481 0.6787 0.6173 0.6173 0.5978 0.5978 0.4991 0.4301 0.4301 0.4233 0.3430 0.3430 0.2406 0.2406 0.1603 0.1890 0.1890 0.1707 0.1742 0.1820 0.2981 0.2981 0.2746 0.2279 0.2441 0.2532 0.2499 0.2499 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.85811556 Ewald energy TEWEN = 354510.69224080 -Hartree energ DENC = -404371.62754242 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.67777204 PAW double counting = 61898.72001747 -60277.86382062 entropy T*S EENTRO = -0.00019646 eigenvalues EBANDS = -2587.51997559 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.11275591 eV energy without entropy = -409.11255945 energy(sigma->0) = -409.11269043 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14889 total energy-change (2. order) : 0.1209066E+00 (-0.2098760E-01) number of electron 674.0000008 magnetization 0.1434581 augmentation part 200.1912594 magnetization 0.1355551 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.135003 electrons x Angstroem Tr[quadrupol] -14405.295699 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000533 eV added-field ion interaction 7.171897 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87834E-01 rms(broyden)= 0.87807E-01 rms(prec ) = 0.89047E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8897 7.1160 4.1822 2.0434 2.0434 1.7890 1.7890 1.6896 1.4303 1.4303 1.3423 0.5496 0.8068 0.8068 0.6737 0.6737 0.6632 0.6632 0.7204 0.7204 0.5015 0.5015 0.4724 0.4724 0.4449 0.3393 0.3393 0.3517 0.3368 0.1635 0.1743 0.1725 0.1927 0.1927 0.2019 0.2019 0.3003 0.2313 0.2313 0.2861 0.2704 0.2447 0.2512 0.2512 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.82365658 Ewald energy TEWEN = 354510.69224080 -Hartree energ DENC = -404371.07666952 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.70407438 PAW double counting = 61901.61285036 -60280.74514256 entropy T*S EENTRO = -0.00016798 eigenvalues EBANDS = -2587.95332472 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.99184936 eV energy without entropy = -408.99168139 energy(sigma->0) = -408.99179337 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15425 total energy-change (2. order) : 0.4308541E+00 (-0.1058413E+00) number of electron 674.0000008 magnetization 0.2070768 augmentation part 200.2104867 magnetization 0.1613393 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.139853 electrons x Angstroem Tr[quadrupol] -14404.983117 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000572 eV added-field ion interaction 7.429528 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73307E-01 rms(broyden)= 0.73237E-01 rms(prec ) = 0.73697E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8785 6.9565 4.3504 2.3141 2.3141 1.6964 1.5179 1.5179 1.3889 1.3889 1.3663 0.7016 0.8018 0.8018 0.6447 0.6447 0.7029 0.7029 0.7205 0.7205 0.5389 0.5389 0.4805 0.4805 0.4334 0.3152 0.3152 0.3467 0.3467 0.2030 0.2030 0.1638 0.1846 0.1846 0.1731 0.1734 0.2986 0.2883 0.2766 0.2569 0.2272 0.2423 0.2423 0.2364 0.2498 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.08124865 Ewald energy TEWEN = 354510.69224080 -Hartree energ DENC = -404366.22820948 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.87877779 PAW double counting = 61896.82772440 -60275.90941284 entropy T*S EENTRO = -0.00036321 eigenvalues EBANDS = -2592.85363471 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.56099530 eV energy without entropy = -408.56063209 energy(sigma->0) = -408.56087423 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16230 total energy-change (2. order) : 0.9270499E+00 (-0.1528372E+00) number of electron 674.0000008 magnetization 0.0008689 augmentation part 200.2110649 magnetization -0.0845980 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.127460 electrons x Angstroem Tr[quadrupol] -14405.019039 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000475 eV added-field ion interaction 7.151481 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77072E-01 rms(broyden)= 0.76985E-01 rms(prec ) = 0.77550E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8164 5.2896 5.2896 1.0238 1.5240 1.4253 1.4253 1.3310 1.3310 1.3307 1.1417 0.7258 0.7258 0.8766 0.8766 0.6955 0.4383 0.4383 0.5265 0.5075 0.5075 0.4505 0.2429 0.2429 0.3685 0.3685 0.2740 0.2740 0.1612 0.1781 0.1781 0.1703 0.1804 0.3085 0.2924 0.2924 0.2255 0.2734 0.2470 0.2470 0.2492 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.80329836 Ewald energy TEWEN = 354510.69224080 -Hartree energ DENC = -404369.43765233 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.43994163 PAW double counting = 61904.58743821 -60283.62011250 entropy T*S EENTRO = -0.00035394 eigenvalues EBANDS = -2589.04937898 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.63394543 eV energy without entropy = -407.63359149 energy(sigma->0) = -407.63382745 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14568 total energy-change (2. order) :-0.3858614E+00 (-0.7752069E-02) number of electron 674.0000008 magnetization 0.1612894 augmentation part 200.2182113 magnetization 0.1271082 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.136546 electrons x Angstroem Tr[quadrupol] -14404.993578 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000545 eV added-field ion interaction 7.661274 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70585E-01 rms(broyden)= 0.70582E-01 rms(prec ) = 0.71125E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8155 5.3117 5.3117 1.7389 1.7389 0.9262 1.5152 1.2878 1.2878 1.3198 1.1406 0.8771 0.8771 0.6832 0.6832 0.6844 0.4211 0.4211 0.3215 0.3215 0.5063 0.5063 0.5186 0.4775 0.3741 0.3741 0.2542 0.2542 0.1642 0.1710 0.1799 0.2002 0.2002 0.2846 0.2846 0.3038 0.2089 0.2840 0.2690 0.2414 0.2548 0.2548 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.31302115 Ewald energy TEWEN = 354510.69224080 -Hartree energ DENC = -404366.73700987 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.13960224 PAW double counting = 61895.53349154 -60274.58624183 entropy T*S EENTRO = -0.00033374 eigenvalues EBANDS = -2592.32521044 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.01980683 eV energy without entropy = -408.01947309 energy(sigma->0) = -408.01969558 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15565 total energy-change (2. order) : 0.6134340E+00 (-0.1831333E-01) number of electron 674.0000008 magnetization 0.1462749 augmentation part 200.2124482 magnetization 0.0652409 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.131360 electrons x Angstroem Tr[quadrupol] -14404.946092 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000505 eV added-field ion interaction 7.370282 eV (added to PSCEN) Broyden mixing: rms(total) = 0.80920E-01 rms(broyden)= 0.80904E-01 rms(prec ) = 0.81267E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8283 5.5112 5.5112 1.7145 1.5315 1.5315 1.5638 1.3448 1.3448 1.3198 1.1419 0.8641 0.8641 0.6349 0.6349 0.6836 0.5777 0.5777 0.5281 0.5281 0.4522 0.4522 0.3009 0.3009 0.2550 0.2550 0.3740 0.3740 0.3272 0.3272 0.1867 0.1867 0.1670 0.1707 0.1816 0.2345 0.2345 0.2938 0.2850 0.2689 0.2605 0.2497 0.2414 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.02206960 Ewald energy TEWEN = 354510.69224080 -Hartree energ DENC = -404368.55531034 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.62968801 PAW double counting = 61903.65201983 -60282.67601717 entropy T*S EENTRO = -0.00036075 eigenvalues EBANDS = -2590.12133613 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.40637283 eV energy without entropy = -407.40601208 energy(sigma->0) = -407.40625258 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 73) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16188 total energy-change (2. order) : 0.8442722E+00 (-0.1903155E-01) number of electron 674.0000008 magnetization 0.1352914 augmentation part 200.2081081 magnetization 0.0455177 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.121486 electrons x Angstroem Tr[quadrupol] -14404.988965 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000432 eV added-field ion interaction 7.178742 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10086E+00 rms(broyden)= 0.10084E+00 rms(prec ) = 0.10131E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8323 5.5463 5.5463 2.5050 1.4376 1.4376 1.5770 1.3432 1.3432 1.3172 1.1375 0.8819 0.8819 0.6565 0.6565 0.6041 0.6041 0.6685 0.0790 0.5398 0.5398 0.4722 0.4722 0.3632 0.3632 0.3661 0.3661 0.3280 0.3280 0.2133 0.2133 0.1634 0.1821 0.1821 0.1712 0.1823 0.2971 0.2971 0.2904 0.2268 0.2695 0.2433 0.2433 0.2492 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.83060284 Ewald energy TEWEN = 354510.69224080 -Hartree energ DENC = -404371.32934601 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.33445273 PAW double counting = 61910.51863941 -60289.51272333 entropy T*S EENTRO = -0.00037339 eigenvalues EBANDS = -2587.04622705 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.56210068 eV energy without entropy = -406.56172730 energy(sigma->0) = -406.56197622 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 74) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13586 total energy-change (2. order) :-0.3609407E+00 (-0.2813036E-02) number of electron 674.0000008 magnetization 0.0841977 augmentation part 200.2094346 magnetization 0.0017456 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.124025 electrons x Angstroem Tr[quadrupol] -14405.000785 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000450 eV added-field ion interaction 7.698831 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91278E-01 rms(broyden)= 0.91277E-01 rms(prec ) = 0.91745E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8334 5.4860 5.4860 2.5793 1.5354 1.5354 1.5637 1.2836 1.2836 1.3321 1.0939 0.6848 0.6848 0.8892 0.8892 0.2649 0.6794 0.6794 0.6673 0.4033 0.4033 0.5524 0.5176 0.5176 0.4524 0.4524 0.3448 0.3448 0.3645 0.2380 0.2380 0.1625 0.1703 0.1703 0.1816 0.1914 0.1914 0.3035 0.3035 0.2908 0.2735 0.2341 0.2475 0.2504 0.2504 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.35067359 Ewald energy TEWEN = 354510.69224080 -Hartree energ DENC = -404370.16487202 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.03008123 PAW double counting = 61908.01727638 -60287.02378426 entropy T*S EENTRO = -0.00038929 eigenvalues EBANDS = -2588.77490111 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.92304137 eV energy without entropy = -406.92265207 energy(sigma->0) = -406.92291160 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 75) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16904 total energy-change (2. order) :-0.1302938E+01 (-0.7732817E-01) number of electron 674.0000008 magnetization 0.0014769 augmentation part 200.2170570 magnetization -0.0481284 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.139289 electrons x Angstroem Tr[quadrupol] -14404.938567 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000568 eV added-field ion interaction 8.646363 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63087E-01 rms(broyden)= 0.63001E-01 rms(prec ) = 0.63546E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7717 5.7461 2.7250 1.6495 1.4930 1.4930 1.4345 1.4345 0.6434 1.1993 0.8502 0.8502 0.8805 0.8805 0.7706 0.5922 0.5922 0.6467 0.6048 0.3729 0.3729 0.4901 0.4901 0.4421 0.3377 0.3377 0.3516 0.1313 0.2480 0.2480 0.1638 0.1718 0.1900 0.1900 0.2994 0.2994 0.2212 0.2703 0.2459 0.2512 0.2561 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.29808804 Ewald energy TEWEN = 354510.69224080 -Hartree energ DENC = -404364.84493263 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.99288536 PAW double counting = 61898.03808697 -60277.10080132 entropy T*S EENTRO = -0.00040708 eigenvalues EBANDS = -2595.25177271 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.22597926 eV energy without entropy = -408.22557218 energy(sigma->0) = -408.22584357 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 76) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16928 total energy-change (2. order) :-0.9085210E+00 (-0.3121227E+00) number of electron 674.0000008 magnetization -0.0702894 augmentation part 200.2118399 magnetization -0.0701539 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.149684 electrons x Angstroem Tr[quadrupol] -14404.945556 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000655 eV added-field ion interaction 9.291593 eV (added to PSCEN) Broyden mixing: rms(total) = 0.81276E-01 rms(broyden)= 0.81070E-01 rms(prec ) = 0.82300E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7644 6.0265 2.7525 1.4838 1.4838 0.9894 0.9894 1.4219 1.4219 1.1966 0.8599 0.8599 0.8861 0.8861 0.6076 0.6076 0.7738 0.6949 0.6323 0.4521 0.4521 0.4993 0.4993 0.4622 0.3457 0.3457 0.3488 0.1555 0.1555 0.1624 0.1727 0.1727 0.1834 0.2565 0.2565 0.2979 0.2979 0.2227 0.2678 0.2560 0.2560 0.2472 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.94323012 Ewald energy TEWEN = 354510.69224080 -Hartree energ DENC = -404361.39964292 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.56336018 PAW double counting = 61889.92227668 -60269.02059966 entropy T*S EENTRO = -0.00040578 eigenvalues EBANDS = -2599.78559297 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.13450025 eV energy without entropy = -409.13409447 energy(sigma->0) = -409.13436499 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 77) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17286 total energy-change (2. order) :-0.1583857E+00 (-0.5909687E-01) number of electron 674.0000008 magnetization -0.0628803 augmentation part 200.2188780 magnetization -0.0242263 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 0.159914 electrons x Angstroem Tr[quadrupol] -14405.049596 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000748 eV added-field ion interaction 14.697924 eV (added to PSCEN) Broyden mixing: rms(total) = 0.93101E-01 rms(broyden)= 0.92859E-01 rms(prec ) = 0.93762E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7816 6.0217 2.7539 2.1219 2.1219 1.4009 1.4009 1.4144 1.4144 1.2137 0.8455 0.8455 0.7570 0.7570 0.8485 0.7156 0.6408 0.5151 0.5151 0.5229 0.5229 0.2718 0.2718 0.4692 0.0966 0.0966 0.3448 0.3448 0.3547 0.2481 0.2481 0.1624 0.1722 0.1784 0.1784 0.1814 0.2984 0.2984 0.2270 0.2676 0.2591 0.2591 0.2476 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.34946867 Ewald energy TEWEN = 354510.69224080 -Hartree energ DENC = -404354.06580121 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.42283999 PAW double counting = 61879.34041656 -60258.42488419 entropy T*S EENTRO = -0.00035316 eigenvalues EBANDS = -2612.55744677 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.29288599 eV energy without entropy = -409.29253284 energy(sigma->0) = -409.29276827 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 78) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16371 total energy-change (2. order) :-0.5813156E-01 (-0.9203135E-02) number of electron 674.0000008 magnetization -0.0761715 augmentation part 200.2247852 magnetization -0.0245498 DIPCOR: dipole corrections for dipol direction 3 min pos 279, dipolmoment 0.000000 0.000000 0.166517 electrons x Angstroem Tr[quadrupol] -14405.155791 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000811 eV added-field ion interaction 17.788866 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99296E-01 rms(broyden)= 0.99186E-01 rms(prec ) = 0.10048E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7991 6.0413 2.7403 2.7403 2.7461 1.3844 1.3844 1.4336 1.4336 1.2303 0.8500 0.8500 0.8452 0.7242 0.7242 0.7380 0.0834 0.6324 0.5510 0.5510 0.5112 0.5112 0.3340 0.3340 0.4695 0.0879 0.3560 0.3324 0.3324 0.1577 0.1577 0.1636 0.1730 0.1730 0.1802 0.3117 0.3117 0.2296 0.2419 0.2419 0.2742 0.2742 0.2645 0.2522 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.44034725 Ewald energy TEWEN = 354510.69224080 -Hartree energ DENC = -404350.80365390 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.35451822 PAW double counting = 61873.37404213 -60252.45087588 entropy T*S EENTRO = -0.00040709 eigenvalues EBANDS = -2618.90786240 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.35101755 eV energy without entropy = -409.35061047 energy(sigma->0) = -409.35088186 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 79) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12538 total energy-change (2. order) : 0.1239456E-01 (-0.2450654E-03) number of electron 674.0000008 magnetization -0.0608474 augmentation part 200.2206759 magnetization -0.0076087 DIPCOR: dipole corrections for dipol direction 3 min pos 282, dipolmoment 0.000000 0.000000 0.161835 electrons x Angstroem Tr[quadrupol] -14405.218595 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000766 eV added-field ion interaction 18.737354 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98656E-01 rms(broyden)= 0.98655E-01 rms(prec ) = 0.99404E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8090 6.1469 2.8183 2.8183 2.7055 1.1477 1.1477 1.3918 1.3918 1.3340 1.0345 1.0345 0.8764 0.8764 0.9180 0.2435 0.7460 0.4923 0.4923 0.5923 0.4701 0.4701 0.5171 0.5171 0.4328 0.4328 0.3686 0.1384 0.1781 0.1781 0.1609 0.1738 0.1738 0.1963 0.1963 0.3196 0.3196 0.2760 0.2760 0.3021 0.2392 0.2586 0.2586 0.2586 0.2766 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.38888033 Ewald energy TEWEN = 354510.69224080 -Hartree energ DENC = -404351.46116960 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.36951678 PAW double counting = 61875.14835856 -60254.22824189 entropy T*S EENTRO = -0.00039622 eigenvalues EBANDS = -2619.19844506 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.33862299 eV energy without entropy = -409.33822677 energy(sigma->0) = -409.33849092 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 80) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12899 total energy-change (2. order) :-0.1930208E-02 (-0.3147465E-03) number of electron 674.0000008 magnetization -0.0900606 augmentation part 200.2268085 magnetization -0.0429652 DIPCOR: dipole corrections for dipol direction 3 min pos 283, dipolmoment 0.000000 0.000000 0.163602 electrons x Angstroem Tr[quadrupol] -14405.204244 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000783 eV added-field ion interaction 19.429965 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10586E+00 rms(broyden)= 0.10586E+00 rms(prec ) = 0.10731E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7303 4.8117 1.7542 1.5615 1.5615 1.4302 1.4302 1.4201 1.1908 1.1908 0.4651 0.4651 0.9632 0.9311 0.9311 0.7192 0.7192 0.5897 0.5897 0.5183 0.5183 0.4926 0.4926 0.1219 0.1219 0.2768 0.2768 0.3658 0.3349 0.3349 0.3322 0.1641 0.1735 0.1813 0.1961 0.2921 0.2921 0.2225 0.2440 0.2614 0.2737 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.08147432 Ewald energy TEWEN = 354510.69224080 -Hartree energ DENC = -404350.27477557 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.35480596 PAW double counting = 61873.24953538 -60252.33216427 entropy T*S EENTRO = -0.00039124 eigenvalues EBANDS = -2621.06191189 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.34055320 eV energy without entropy = -409.34016196 energy(sigma->0) = -409.34042279 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 81) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17503 total energy-change (2. order) : 0.4185763E+00 (-0.1124220E+00) number of electron 674.0000008 magnetization -0.1103868 augmentation part 200.2322785 magnetization -0.1069523 DIPCOR: dipole corrections for dipol direction 3 min pos 284, dipolmoment 0.000000 0.000000 0.141546 electrons x Angstroem Tr[quadrupol] -14405.202486 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000586 eV added-field ion interaction 17.232913 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86108E-01 rms(broyden)= 0.85683E-01 rms(prec ) = 0.87483E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7387 4.9447 2.1607 1.7360 1.7360 1.4177 1.4177 1.4345 1.1333 1.1333 0.4935 0.4935 0.9836 0.9319 0.9319 0.7053 0.7053 0.5413 0.5413 0.5970 0.5970 0.5090 0.4667 0.1346 0.1346 0.2628 0.2628 0.3657 0.3344 0.3344 0.3337 0.2917 0.2917 0.1644 0.1682 0.1910 0.1910 0.1943 0.2801 0.2686 0.2447 0.2255 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.88461987 Ewald energy TEWEN = 354510.69224080 -Hartree energ DENC = -404356.56342267 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.53731020 PAW double counting = 61885.27046709 -60264.37536845 entropy T*S EENTRO = -0.00026427 eigenvalues EBANDS = -2612.31819279 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.92197691 eV energy without entropy = -408.92171264 energy(sigma->0) = -408.92188882 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 82) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16286 total energy-change (2. order) : 0.8358468E+00 (-0.3413817E+00) number of electron 674.0000008 magnetization -0.1348057 augmentation part 200.2509925 magnetization -0.1579990 DIPCOR: dipole corrections for dipol direction 3 min pos 284, dipolmoment 0.000000 0.000000 0.134642 electrons x Angstroem Tr[quadrupol] -14405.183393 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000530 eV added-field ion interaction 16.392311 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11359E+00 rms(broyden)= 0.11342E+00 rms(prec ) = 0.11773E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7572 5.0399 3.2587 1.7536 1.7536 1.5004 1.3981 1.3981 1.1096 1.1096 0.4945 0.4945 1.0205 0.9541 0.9541 0.6986 0.6986 0.5354 0.5354 0.6229 0.5719 0.5719 0.4871 0.1044 0.1044 0.2030 0.2030 0.3768 0.3566 0.3089 0.3089 0.1641 0.1692 0.1815 0.1957 0.3127 0.3016 0.2242 0.2688 0.2688 0.2453 0.2802 0.2648 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.04407282 Ewald energy TEWEN = 354510.69224080 -Hartree energ DENC = -404358.11208943 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.82486523 PAW double counting = 61887.34348785 -60266.40705935 entropy T*S EENTRO = -0.00031033 eigenvalues EBANDS = -2609.42197104 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.08613014 eV energy without entropy = -408.08581981 energy(sigma->0) = -408.08602670 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 83) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16762 total energy-change (2. order) : 0.6576419E+00 (-0.6522688E-01) number of electron 674.0000008 magnetization -0.1602450 augmentation part 200.2340939 magnetization -0.1802842 DIPCOR: dipole corrections for dipol direction 3 min pos 284, dipolmoment 0.000000 0.000000 0.123131 electrons x Angstroem Tr[quadrupol] -14405.174306 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000444 eV added-field ion interaction 14.990860 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11230E+00 rms(broyden)= 0.11226E+00 rms(prec ) = 0.11347E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7554 5.2921 2.6719 1.9236 1.9236 1.1238 1.3865 1.3865 1.4021 1.0503 1.0503 0.3306 1.0256 0.9491 0.9491 0.7809 0.7809 0.6273 0.5042 0.5042 0.5763 0.5763 0.5092 0.1128 0.1128 0.2280 0.2280 0.3954 0.3640 0.3414 0.3414 0.1597 0.1641 0.1856 0.1856 0.1920 0.3081 0.3016 0.2611 0.2611 0.2762 0.2709 0.2442 0.2239 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.64270860 Ewald energy TEWEN = 354510.69224080 -Hartree energ DENC = -404361.62464109 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.57179879 PAW double counting = 61893.76069933 -60272.78629623 entropy T*S EENTRO = -0.00027037 eigenvalues EBANDS = -2604.63536139 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.42848825 eV energy without entropy = -407.42821788 energy(sigma->0) = -407.42839812 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 84) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16727 total energy-change (2. order) : 0.1387156E+01 (-0.2748430E-01) number of electron 674.0000008 magnetization -0.1393043 augmentation part 200.2296584 magnetization -0.1679450 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 0.113798 electrons x Angstroem Tr[quadrupol] -14405.023756 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000379 eV added-field ion interaction 10.798810 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15677E+00 rms(broyden)= 0.15674E+00 rms(prec ) = 0.15734E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7618 5.3272 2.3481 2.3481 1.7619 1.7619 1.4013 1.4013 1.3476 1.0033 1.0033 1.0883 0.9341 0.9341 0.3933 0.3933 0.7563 0.7563 0.6700 0.5162 0.5162 0.5877 0.5877 0.5188 0.1048 0.1048 0.2183 0.2183 0.3969 0.3800 0.3375 0.3375 0.1641 0.1619 0.1809 0.1994 0.2376 0.2376 0.3116 0.2949 0.2949 0.2158 0.2686 0.2439 0.2535 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.45072328 Ewald energy TEWEN = 354510.69224080 -Hartree energ DENC = -404365.66135812 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.74973396 PAW double counting = 61898.92644047 -60277.89701586 entropy T*S EENTRO = -0.00022428 eigenvalues EBANDS = -2596.25250630 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.04133273 eV energy without entropy = -406.04110845 energy(sigma->0) = -406.04125797 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 85) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16369 total energy-change (2. order) :-0.1434662E+01 (-0.2707463E-01) number of electron 674.0000008 magnetization -0.1879711 augmentation part 200.2334014 magnetization -0.2081645 DIPCOR: dipole corrections for dipol direction 3 min pos 280, dipolmoment 0.000000 0.000000 0.127663 electrons x Angstroem Tr[quadrupol] -14405.060533 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000477 eV added-field ion interaction 14.019025 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10968E+00 rms(broyden)= 0.10967E+00 rms(prec ) = 0.11105E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7947 6.0868 2.6801 2.6801 1.5633 1.2352 1.2352 1.2300 1.2300 1.1467 0.9192 0.9192 0.4389 0.4389 0.8533 0.7425 0.7425 0.7122 0.5765 0.5765 0.5656 0.4837 0.0652 0.3020 0.3020 0.3657 0.3657 0.3740 0.1132 0.3017 0.3017 0.1632 0.2894 0.2783 0.2501 0.2501 0.1764 0.1878 0.2236 0.2104 0.2104 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.67084039 Ewald energy TEWEN = 354510.69224080 -Hartree energ DENC = -404360.68725219 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.52737111 PAW double counting = 61894.30739000 -60273.33493867 entropy T*S EENTRO = -0.00026395 eigenvalues EBANDS = -2604.60201552 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.47599470 eV energy without entropy = -407.47573076 energy(sigma->0) = -407.47590672 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 86) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14593 total energy-change (2. order) :-0.2472616E+00 (-0.6133721E-03) number of electron 674.0000008 magnetization -0.1695501 augmentation part 200.2255628 magnetization -0.1868114 DIPCOR: dipole corrections for dipol direction 3 min pos 282, dipolmoment 0.000000 0.000000 0.130917 electrons x Angstroem Tr[quadrupol] -14404.966092 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000501 eV added-field ion interaction 15.157650 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85463E-01 rms(broyden)= 0.85461E-01 rms(prec ) = 0.86391E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8120 6.5967 2.8892 2.8892 1.5280 1.2122 1.2122 1.3702 1.1907 1.1907 0.9513 0.9513 0.4600 0.4600 0.8119 0.7914 0.7914 0.5986 0.5986 0.6002 0.4804 0.4804 0.4922 0.0654 0.4571 0.3074 0.3074 0.1120 0.3410 0.1655 0.2460 0.2460 0.1816 0.3077 0.2904 0.2904 0.2824 0.2123 0.2123 0.2247 0.2509 0.2439 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.80944077 Ewald energy TEWEN = 354510.69224080 -Hartree energ DENC = -404359.02709402 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.33363502 PAW double counting = 61901.81928950 -60280.85590393 entropy T*S EENTRO = -0.00036659 eigenvalues EBANDS = -2607.44513114 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.72325628 eV energy without entropy = -407.72288969 energy(sigma->0) = -407.72313408 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 87) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16872 total energy-change (2. order) :-0.1565711E+01 (-0.4463852E+00) number of electron 674.0000008 magnetization -0.1571445 augmentation part 200.2126673 magnetization -0.1454545 DIPCOR: dipole corrections for dipol direction 3 min pos 283, dipolmoment 0.000000 0.000000 0.148438 electrons x Angstroem Tr[quadrupol] -14404.873859 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000645 eV added-field ion interaction 17.629059 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70583E-01 rms(broyden)= 0.70310E-01 rms(prec ) = 0.71128E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8236 6.7476 3.0570 3.0570 1.8511 1.2403 1.2403 1.3876 1.2008 1.2008 0.9780 0.9780 0.9393 0.4522 0.4522 0.7550 0.7550 0.6077 0.6077 0.6177 0.4889 0.4889 0.4754 0.4754 0.0670 0.1071 0.2675 0.2675 0.1650 0.2468 0.2468 0.3503 0.3281 0.3281 0.1849 0.2931 0.2931 0.2144 0.2144 0.2162 0.2614 0.2438 0.2414 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.28070683 Ewald energy TEWEN = 354510.69224080 -Hartree energ DENC = -404352.96006002 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.45393733 PAW double counting = 61899.25308250 -60278.34990310 entropy T*S EENTRO = -0.00036432 eigenvalues EBANDS = -2616.60924029 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.28896696 eV energy without entropy = -409.28860264 energy(sigma->0) = -409.28884552 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 88) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15083 total energy-change (2. order) :-0.4134012E-01 (-0.2037648E-01) number of electron 674.0000008 magnetization -0.1307752 augmentation part 200.1985258 magnetization -0.1073373 DIPCOR: dipole corrections for dipol direction 3 min pos 284, dipolmoment 0.000000 0.000000 0.149287 electrons x Angstroem Tr[quadrupol] -14404.880298 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000652 eV added-field ion interaction 18.175274 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84539E-01 rms(broyden)= 0.84474E-01 rms(prec ) = 0.85688E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8487 7.9738 3.1274 3.1274 1.6080 1.6080 1.2703 1.2703 1.1820 1.1820 0.9263 0.9263 0.8986 0.4205 0.4205 0.7761 0.7761 0.6362 0.6362 0.6559 0.5909 0.5909 0.0562 0.4694 0.4297 0.4297 0.3023 0.3023 0.1070 0.3596 0.2434 0.2434 0.1655 0.3194 0.3194 0.2929 0.2929 0.1848 0.2047 0.2047 0.2164 0.2600 0.2442 0.2420 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.82691424 Ewald energy TEWEN = 354510.69224080 -Hartree energ DENC = -404352.67907916 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.42884674 PAW double counting = 61900.97070811 -60280.06410814 entropy T*S EENTRO = -0.00037010 eigenvalues EBANDS = -2617.45609288 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.33030708 eV energy without entropy = -409.32993698 energy(sigma->0) = -409.33018371 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 89) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17348 total energy-change (2. order) :-0.1477149E+00 (-0.3038355E-01) number of electron 674.0000008 magnetization -0.1130625 augmentation part 200.2079363 magnetization -0.0756223 DIPCOR: dipole corrections for dipol direction 3 min pos 284, dipolmoment 0.000000 0.000000 0.163732 electrons x Angstroem Tr[quadrupol] -14404.834015 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000784 eV added-field ion interaction 19.933938 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72635E-01 rms(broyden)= 0.72358E-01 rms(prec ) = 0.72862E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8193 7.7981 2.5721 2.5721 1.7598 1.7598 1.0214 1.0214 0.6388 0.6388 1.1820 1.1820 0.9552 0.9552 0.7809 0.7809 0.8987 0.7820 0.7820 0.6556 0.5817 0.5817 0.0618 0.4691 0.4246 0.4246 0.1048 0.3429 0.3429 0.3673 0.2455 0.2455 0.1649 0.1834 0.1834 0.3065 0.3065 0.2504 0.2504 0.2112 0.2112 0.2860 0.2412 0.2622 0.2622 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.58544646 Ewald energy TEWEN = 354510.69224080 -Hartree energ DENC = -404347.31503113 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.29629351 PAW double counting = 61893.89610315 -60272.97668512 entropy T*S EENTRO = -0.00047923 eigenvalues EBANDS = -2624.60654372 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.47802198 eV energy without entropy = -409.47754274 energy(sigma->0) = -409.47786223 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 90) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16712 total energy-change (2. order) :-0.6131377E-01 (-0.5758983E-02) number of electron 674.0000008 magnetization -0.1060006 augmentation part 200.2152100 magnetization -0.0589278 DIPCOR: dipole corrections for dipol direction 3 min pos 284, dipolmoment 0.000000 0.000000 0.175314 electrons x Angstroem Tr[quadrupol] -14404.782084 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000899 eV added-field ion interaction 21.344051 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65856E-01 rms(broyden)= 0.65596E-01 rms(prec ) = 0.66121E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8255 7.2300 2.7211 2.7211 1.6846 1.6846 1.0298 1.0298 1.2304 1.2304 0.9751 0.9751 0.7730 0.7730 0.8376 0.6689 0.6689 0.5961 0.5150 0.5150 0.4676 0.4158 0.0786 0.0966 0.0966 0.1667 0.1667 0.3553 0.3361 0.3361 0.1651 0.2917 0.2917 0.1819 0.2465 0.2465 0.2092 0.2092 0.2942 0.2542 0.2542 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.99544467 Ewald energy TEWEN = 354510.69224080 -Hartree energ DENC = -404343.18142657 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.21640577 PAW double counting = 61890.82612587 -60269.89503868 entropy T*S EENTRO = -0.00057943 eigenvalues EBANDS = -2630.14314150 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.53933575 eV energy without entropy = -409.53875632 energy(sigma->0) = -409.53914261 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 91) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13961 total energy-change (2. order) :-0.1106355E-01 (-0.5122025E-03) number of electron 674.0000008 magnetization -0.0992936 augmentation part 200.2170899 magnetization -0.0495981 DIPCOR: dipole corrections for dipol direction 3 min pos 284, dipolmoment 0.000000 0.000000 0.182110 electrons x Angstroem Tr[quadrupol] -14404.733853 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000970 eV added-field ion interaction 22.171395 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62056E-01 rms(broyden)= 0.61982E-01 rms(prec ) = 0.62543E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8258 7.4166 2.7389 2.7389 1.7157 1.7157 1.0630 1.0630 1.2377 1.2377 0.9939 0.9939 0.7826 0.7826 0.8326 0.6826 0.6826 0.5654 0.5654 0.4796 0.4796 0.0668 0.0668 0.4314 0.1651 0.1651 0.3617 0.3535 0.3535 0.3218 0.3218 0.1294 0.3102 0.2459 0.2459 0.1665 0.1838 0.2096 0.2096 0.2814 0.2555 0.2424 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.82271696 Ewald energy TEWEN = 354510.69224080 -Hartree energ DENC = -404340.84158965 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.19793237 PAW double counting = 61889.49994583 -60268.56070024 entropy T*S EENTRO = -0.00057599 eigenvalues EBANDS = -2633.31100268 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.55039929 eV energy without entropy = -409.54982331 energy(sigma->0) = -409.55020730 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 92) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11405 total energy-change (2. order) :-0.2482265E-02 (-0.5300724E-04) number of electron 674.0000008 magnetization -0.0898205 augmentation part 200.2180193 magnetization -0.0404754 DIPCOR: dipole corrections for dipol direction 3 min pos 284, dipolmoment 0.000000 0.000000 0.183677 electrons x Angstroem Tr[quadrupol] -14404.738295 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000987 eV added-field ion interaction 22.362240 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61206E-01 rms(broyden)= 0.61194E-01 rms(prec ) = 0.61897E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8189 7.6228 2.5251 2.5251 1.7138 1.7138 1.1907 1.1907 1.2355 1.2355 1.0149 1.0149 0.7939 0.7939 0.8183 0.6483 0.6483 0.6148 0.6148 0.5349 0.0531 0.4212 0.4212 0.1897 0.1897 0.4012 0.1172 0.3633 0.3633 0.3150 0.3150 0.2656 0.2656 0.3083 0.2076 0.2076 0.1679 0.1832 0.1890 0.2767 0.2252 0.2554 0.2425 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1376.01354561 Ewald energy TEWEN = 354510.69224080 -Hartree energ DENC = -404340.60017244 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.19325733 PAW double counting = 61889.01617522 -60268.07552161 entropy T*S EENTRO = -0.00060834 eigenvalues EBANDS = -2633.74243145 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.55288156 eV energy without entropy = -409.55227322 energy(sigma->0) = -409.55267878 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 93) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13700 total energy-change (2. order) :-0.9907223E-02 (-0.2529281E-03) number of electron 674.0000008 magnetization -0.0920000 augmentation part 200.2203785 magnetization -0.0428126 DIPCOR: dipole corrections for dipol direction 3 min pos 284, dipolmoment 0.000000 0.000000 0.188130 electrons x Angstroem Tr[quadrupol] -14404.722946 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001035 eV added-field ion interaction 22.904392 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57377E-01 rms(broyden)= 0.57352E-01 rms(prec ) = 0.58418E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8412 7.6720 3.3360 3.3360 1.7913 1.7913 1.0530 1.0530 1.2386 1.2386 1.0324 1.0324 0.7470 0.7470 0.8182 0.6340 0.6340 0.6032 0.6032 0.5071 0.5071 0.5456 0.0352 0.0548 0.0776 0.4016 0.4016 0.3997 0.1782 0.1782 0.2931 0.2931 0.1667 0.1840 0.2355 0.2355 0.1981 0.3141 0.3141 0.2182 0.2982 0.2770 0.2554 0.2420 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1376.55564906 Ewald energy TEWEN = 354510.69224080 -Hartree energ DENC = -404339.45805609 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.18007680 PAW double counting = 61888.67413826 -60267.72981512 entropy T*S EENTRO = -0.00064397 eigenvalues EBANDS = -2635.42701184 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.56278878 eV energy without entropy = -409.56214481 energy(sigma->0) = -409.56257413 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 94) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9253 total energy-change (2. order) : 0.2563954E-02 (-0.1415855E-04) number of electron 674.0000008 magnetization -0.0884823 augmentation part 200.2203392 magnetization -0.0388839 DIPCOR: dipole corrections for dipol direction 3 min pos 284, dipolmoment 0.000000 0.000000 0.187352 electrons x Angstroem Tr[quadrupol] -14404.727352 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001027 eV added-field ion interaction 22.809679 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58809E-01 rms(broyden)= 0.58809E-01 rms(prec ) = 0.59850E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8414 7.6699 3.2527 3.2527 1.8155 1.8155 1.0783 1.0783 1.2457 1.2457 1.0324 1.0324 0.7872 0.7872 0.5270 0.5270 0.8138 0.7276 0.6369 0.6369 0.5504 0.5504 0.5162 0.5162 0.0729 0.1478 0.1478 0.1227 0.1227 0.3873 0.3794 0.3029 0.3029 0.1661 0.1827 0.2040 0.2040 0.2461 0.2461 0.3225 0.3032 0.2403 0.2552 0.2869 0.2803 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1376.46094443 Ewald energy TEWEN = 354510.69224080 -Hartree energ DENC = -404339.67328824 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.18254924 PAW double counting = 61888.57566837 -60267.63187003 entropy T*S EENTRO = -0.00063797 eigenvalues EBANDS = -2635.11646475 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.56022483 eV energy without entropy = -409.55958686 energy(sigma->0) = -409.56001217 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 95) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9180 total energy-change (2. order) :-0.2006009E-02 (-0.1309559E-04) number of electron 674.0000008 magnetization -0.1200704 augmentation part 200.2210985 magnetization -0.0708155 DIPCOR: dipole corrections for dipol direction 3 min pos 284, dipolmoment 0.000000 0.000000 0.188561 electrons x Angstroem Tr[quadrupol] -14404.726372 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001040 eV added-field ion interaction 22.956861 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58469E-01 rms(broyden)= 0.58468E-01 rms(prec ) = 0.59674E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7915 5.5541 2.1824 2.1824 2.2257 2.2257 1.1211 1.1211 1.2595 1.2595 0.7823 0.7823 0.7879 0.7879 0.8317 0.8085 0.8085 0.6735 0.5260 0.5260 0.5179 0.0512 0.0512 0.4339 0.4339 0.1752 0.1752 0.1441 0.2977 0.2977 0.3032 0.3032 0.3058 0.1691 0.1973 0.1973 0.1876 0.2756 0.2257 0.2257 0.2456 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1376.60811339 Ewald energy TEWEN = 354510.69224080 -Hartree energ DENC = -404339.39347790 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.17856165 PAW double counting = 61888.29049274 -60267.34567787 entropy T*S EENTRO = -0.00065865 eigenvalues EBANDS = -2635.54245833 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.56223084 eV energy without entropy = -409.56157219 energy(sigma->0) = -409.56201129 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 96) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15913 total energy-change (2. order) : 0.2161245E-01 (-0.8618530E-03) number of electron 674.0000008 magnetization -0.1149277 augmentation part 200.2156108 magnetization -0.0652499 DIPCOR: dipole corrections for dipol direction 3 min pos 284, dipolmoment 0.000000 0.000000 0.181692 electrons x Angstroem Tr[quadrupol] -14404.719188 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000966 eV added-field ion interaction 22.120618 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65151E-01 rms(broyden)= 0.65099E-01 rms(prec ) = 0.65580E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7652 5.3376 2.4721 2.4721 0.9699 0.9699 1.2272 1.2272 1.4242 1.4242 1.2668 1.2668 0.7018 0.7018 0.8578 0.7808 0.7808 0.8019 0.5506 0.5506 0.5562 0.0564 0.0667 0.4143 0.4143 0.1668 0.1668 0.1446 0.3522 0.3199 0.3199 0.3174 0.1680 0.2069 0.2069 0.1875 0.2148 0.2411 0.2411 0.2750 0.2750 0.2772 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.77194490 Ewald energy TEWEN = 354510.69224080 -Hartree energ DENC = -404340.90443265 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.20526611 PAW double counting = 61889.63071754 -60268.68976406 entropy T*S EENTRO = -0.00059847 eigenvalues EBANDS = -2633.19662588 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.54061839 eV energy without entropy = -409.54001992 energy(sigma->0) = -409.54041890 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 97) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15328 total energy-change (2. order) :-0.2271549E-01 (-0.5819571E-03) number of electron 674.0000008 magnetization -0.1134451 augmentation part 200.2214939 magnetization -0.0615869 DIPCOR: dipole corrections for dipol direction 3 min pos 284, dipolmoment 0.000000 0.000000 0.189771 electrons x Angstroem Tr[quadrupol] -14404.688786 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001054 eV added-field ion interaction 23.104149 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61214E-01 rms(broyden)= 0.61190E-01 rms(prec ) = 0.62432E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7830 5.1340 2.6917 2.6917 1.7740 1.7740 1.3590 1.3590 1.2407 1.2407 0.7851 0.7851 1.0814 0.8518 0.8081 0.8081 0.6730 0.6730 0.5565 0.5317 0.5317 0.0680 0.0680 0.1723 0.1723 0.4258 0.4258 0.4312 0.4312 0.1442 0.3186 0.3186 0.1691 0.1873 0.1873 0.2062 0.2062 0.2295 0.2708 0.2708 0.2639 0.2881 0.2790 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1376.75538795 Ewald energy TEWEN = 354510.69224080 -Hartree energ DENC = -404338.49057646 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.17207982 PAW double counting = 61887.86252660 -60266.91574237 entropy T*S EENTRO = -0.00063656 eigenvalues EBANDS = -2636.58924697 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.56333388 eV energy without entropy = -409.56269731 energy(sigma->0) = -409.56312169 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 98) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15046 total energy-change (2. order) :-0.1003754E-01 (-0.3981175E-03) number of electron 674.0000008 magnetization -0.1091719 augmentation part 200.2248556 magnetization -0.0558477 DIPCOR: dipole corrections for dipol direction 3 min pos 284, dipolmoment 0.000000 0.000000 0.195857 electrons x Angstroem Tr[quadrupol] -14404.655303 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001122 eV added-field ion interaction 23.845148 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59026E-01 rms(broyden)= 0.58986E-01 rms(prec ) = 0.60743E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8243 5.7583 3.6209 3.6209 1.7514 1.7514 1.7250 0.6660 0.6660 1.1661 1.1661 0.8795 0.8795 1.0023 1.0023 0.8120 0.6609 0.6609 0.7339 0.0024 0.5279 0.5279 0.5190 0.5190 0.0547 0.4447 0.4140 0.1387 0.1796 0.1796 0.1880 0.1880 0.3200 0.3200 0.3170 0.2707 0.2707 0.2820 0.2680 0.2326 0.1712 0.2005 0.2005 0.1861 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1377.49631871 Ewald energy TEWEN = 354510.69224080 -Hartree energ DENC = -404336.69072887 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.15587686 PAW double counting = 61887.50765207 -60266.55584955 entropy T*S EENTRO = -0.00071419 eigenvalues EBANDS = -2639.12880055 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.57337142 eV energy without entropy = -409.57265723 energy(sigma->0) = -409.57313336 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 99) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12990 total energy-change (2. order) : 0.9383520E-02 (-0.1762413E-03) number of electron 674.0000008 magnetization -0.1085856 augmentation part 200.2224302 magnetization -0.0563435 DIPCOR: dipole corrections for dipol direction 3 min pos 284, dipolmoment 0.000000 0.000000 0.191335 electrons x Angstroem Tr[quadrupol] -14404.685965 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001071 eV added-field ion interaction 23.294555 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59765E-01 rms(broyden)= 0.59758E-01 rms(prec ) = 0.61148E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8447 6.3786 3.9401 3.9401 1.9829 1.9829 1.2705 1.2705 0.9295 0.9295 1.1363 1.1169 1.1169 0.7991 0.7991 0.7040 0.7040 0.3355 0.3355 0.5908 0.5908 0.5091 0.5091 0.1786 0.1786 0.0660 0.0660 0.4132 0.4132 0.3985 0.2757 0.2757 0.3239 0.1594 0.1694 0.1694 0.1855 0.2036 0.2036 0.3077 0.2324 0.2806 0.2645 0.2645 0.2644 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1376.94577698 Ewald energy TEWEN = 354510.69224080 -Hartree energ DENC = -404338.22704296 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.17170338 PAW double counting = 61888.29331643 -60267.34604400 entropy T*S EENTRO = -0.00067773 eigenvalues EBANDS = -2637.04389410 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.56398790 eV energy without entropy = -409.56331017 energy(sigma->0) = -409.56376199 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 100) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10267 total energy-change (2. order) : 0.2344929E-02 (-0.2465805E-04) number of electron 674.0000008 magnetization -0.1353701 augmentation part 200.2215776 magnetization -0.0833731 DIPCOR: dipole corrections for dipol direction 3 min pos 284, dipolmoment 0.000000 0.000000 0.189879 electrons x Angstroem Tr[quadrupol] -14404.695094 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001055 eV added-field ion interaction 23.117353 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59727E-01 rms(broyden)= 0.59724E-01 rms(prec ) = 0.60968E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7898 6.9513 1.5869 1.8675 1.8675 1.9171 1.9171 1.1100 1.1100 1.0033 1.0033 0.9792 0.6766 0.6766 0.8440 0.7217 0.7217 0.2196 0.2196 0.5064 0.4574 0.4574 0.0731 0.2754 0.2754 0.4323 0.4106 0.4106 0.1274 0.1274 0.3159 0.3060 0.1739 0.1739 0.2745 0.2600 0.2600 0.1995 0.2313 0.2313 0.2178 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1376.76859107 Ewald energy TEWEN = 354510.69224080 -Hartree energ DENC = -404338.70308344 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.17674756 PAW double counting = 61888.65160816 -60267.70584977 entropy T*S EENTRO = -0.00066816 eigenvalues EBANDS = -2636.39186252 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.56164297 eV energy without entropy = -409.56097482 energy(sigma->0) = -409.56142025 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 101) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15226 total energy-change (2. order) : 0.1770661E-01 (-0.4015219E-03) number of electron 674.0000008 magnetization -0.1158677 augmentation part 200.2184733 magnetization -0.0603898 DIPCOR: dipole corrections for dipol direction 3 min pos 284, dipolmoment 0.000000 0.000000 0.183754 electrons x Angstroem Tr[quadrupol] -14404.710127 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000988 eV added-field ion interaction 22.371666 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66006E-01 rms(broyden)= 0.65978E-01 rms(prec ) = 0.66645E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7897 6.2939 2.3250 2.3250 1.7299 1.7775 1.7775 1.2755 1.2755 0.9666 0.9666 0.9801 0.8541 0.6126 0.6126 0.3205 0.3205 0.6986 0.6986 0.5148 0.5148 0.2878 0.2878 0.4725 0.4152 0.4152 0.4185 0.0801 0.0946 0.2993 0.2993 0.1642 0.1774 0.1774 0.3054 0.1940 0.2153 0.2153 0.2347 0.2618 0.2618 0.2598 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1376.02297108 Ewald energy TEWEN = 354510.69224080 -Hartree energ DENC = -404340.08526737 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.19847581 PAW double counting = 61888.37352899 -60267.43036320 entropy T*S EENTRO = -0.00063611 eigenvalues EBANDS = -2634.26551967 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.54393636 eV energy without entropy = -409.54330025 energy(sigma->0) = -409.54372432 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 102) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15459 total energy-change (2. order) :-0.2274861E-01 (-0.4687817E-03) number of electron 674.0000008 magnetization -0.1140057 augmentation part 200.2319188 magnetization -0.0564699 DIPCOR: dipole corrections for dipol direction 3 min pos 284, dipolmoment 0.000000 0.000000 0.191000 electrons x Angstroem Tr[quadrupol] -14404.717555 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001067 eV added-field ion interaction 23.253782 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76912E-01 rms(broyden)= 0.76904E-01 rms(prec ) = 0.79324E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8291 7.5704 2.6850 2.0574 2.0574 1.9363 1.9363 1.3376 1.3376 0.2593 1.0020 0.9639 0.9639 0.8347 0.7712 0.7712 0.6086 0.6086 0.1044 0.5338 0.4602 0.4602 0.3175 0.3175 0.0899 0.0899 0.4737 0.4160 0.4160 0.4327 0.2816 0.2816 0.1690 0.1690 0.1671 0.3017 0.1957 0.1957 0.2632 0.2632 0.2371 0.2411 0.2411 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1376.90500706 Ewald energy TEWEN = 354510.69224080 -Hartree energ DENC = -404337.75712026 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.15606857 PAW double counting = 61883.22586946 -60262.27445689 entropy T*S EENTRO = -0.00062279 eigenvalues EBANDS = -2637.46430423 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.56668497 eV energy without entropy = -409.56606218 energy(sigma->0) = -409.56647737 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 103) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10237 total energy-change (2. order) : 0.1002065E-02 (-0.2221622E-04) number of electron 674.0000008 magnetization -0.1151344 augmentation part 200.2342500 magnetization -0.0566244 DIPCOR: dipole corrections for dipol direction 3 min pos 284, dipolmoment 0.000000 0.000000 0.191327 electrons x Angstroem Tr[quadrupol] -14404.724210 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001071 eV added-field ion interaction 23.293661 eV (added to PSCEN) Broyden mixing: rms(total) = 0.81279E-01 rms(broyden)= 0.81279E-01 rms(prec ) = 0.83997E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8123 7.5354 2.1555 2.1555 1.2929 1.2929 1.8507 1.8507 1.3249 1.3249 1.0901 0.9468 0.9468 0.8347 0.7601 0.7601 0.6188 0.6188 0.5000 0.5000 0.4695 0.4695 0.3533 0.3533 0.4319 0.4319 0.0911 0.0911 0.2578 0.2578 0.4018 0.1721 0.1721 0.1657 0.1802 0.1956 0.1956 0.2930 0.2930 0.2892 0.2368 0.2494 0.2494 0.2688 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1376.94488279 Ewald energy TEWEN = 354510.69224080 -Hartree energ DENC = -404337.59458760 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.15370591 PAW double counting = 61882.18354617 -60261.23031690 entropy T*S EENTRO = -0.00062553 eigenvalues EBANDS = -2637.66516185 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.56568290 eV energy without entropy = -409.56505737 energy(sigma->0) = -409.56547439 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 104) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12659 total energy-change (2. order) :-0.8292251E-02 (-0.1409597E-03) number of electron 674.0000008 magnetization -0.0838529 augmentation part 200.2305658 magnetization -0.0277769 DIPCOR: dipole corrections for dipol direction 3 min pos 284, dipolmoment 0.000000 0.000000 0.192377 electrons x Angstroem Tr[quadrupol] -14404.696191 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001083 eV added-field ion interaction 23.421411 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71455E-01 rms(broyden)= 0.71447E-01 rms(prec ) = 0.73782E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8142 7.7292 2.3641 2.3641 1.4943 1.4943 1.3767 1.3767 1.2477 1.2477 0.8434 0.8434 1.0953 0.8400 0.8400 0.8677 0.7998 0.6296 0.6296 0.5947 0.5947 0.4207 0.4207 0.3457 0.3457 0.0914 0.0914 0.4418 0.4418 0.2831 0.2831 0.3809 0.3809 0.1705 0.1705 0.1579 0.1690 0.3083 0.1897 0.2023 0.2374 0.2472 0.2472 0.2624 0.2624 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1377.07262077 Ewald energy TEWEN = 354510.69224080 -Hartree energ DENC = -404337.44290331 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.15177414 PAW double counting = 61884.16788153 -60263.21748280 entropy T*S EENTRO = -0.00067053 eigenvalues EBANDS = -2637.94806907 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.57397515 eV energy without entropy = -409.57330463 energy(sigma->0) = -409.57375164 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 105) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17151 total energy-change (2. order) :-0.2137877E-01 (-0.2488024E-02) number of electron 674.0000008 magnetization -0.0633854 augmentation part 200.2318860 magnetization -0.0162441 DIPCOR: dipole corrections for dipol direction 3 min pos 283, dipolmoment 0.000000 0.000000 0.204777 electrons x Angstroem Tr[quadrupol] -14404.579812 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001227 eV added-field ion interaction 24.320165 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56911E-01 rms(broyden)= 0.56671E-01 rms(prec ) = 0.59672E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8016 5.2683 3.0242 3.0242 2.0092 2.0092 1.5493 1.5493 0.5534 0.5534 0.9899 0.9899 0.7651 0.7651 0.7413 0.7413 0.5564 0.5564 0.4410 0.4410 0.4694 0.4694 0.4626 0.0872 0.0872 0.2548 0.2548 0.3542 0.3542 0.3584 0.1578 0.1578 0.2927 0.2927 0.1656 0.1656 0.1929 0.2020 0.2653 0.2451 0.2451 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1377.97123030 Ewald energy TEWEN = 354510.69224080 -Hartree energ DENC = -404334.43072164 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.13252852 PAW double counting = 61886.59085890 -60265.63525792 entropy T*S EENTRO = -0.00088364 eigenvalues EBANDS = -2641.86598256 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.59535392 eV energy without entropy = -409.59447028 energy(sigma->0) = -409.59505937 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 106) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16717 total energy-change (2. order) : 0.1598751E-02 (-0.8336370E-03) number of electron 674.0000008 magnetization -0.0652750 augmentation part 200.2177023 magnetization -0.0302698 DIPCOR: dipole corrections for dipol direction 3 min pos 283, dipolmoment 0.000000 0.000000 0.203047 electrons x Angstroem Tr[quadrupol] -14404.541131 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001206 eV added-field ion interaction 24.114616 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29430E-01 rms(broyden)= 0.29258E-01 rms(prec ) = 0.30482E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8526 7.6343 2.9696 2.9696 2.0041 2.0041 1.6105 1.6105 0.5025 0.5025 1.0019 1.0019 0.6614 0.6614 0.7577 0.7577 0.7212 0.7212 0.5104 0.5104 0.4928 0.4928 0.3912 0.3912 0.3509 0.3509 0.0882 0.0882 0.2723 0.2723 0.1625 0.1625 0.2926 0.2926 0.3007 0.1580 0.1702 0.1823 0.2012 0.2424 0.2424 0.2449 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1377.76570229 Ewald energy TEWEN = 354510.69224080 -Hartree energ DENC = -404335.65238879 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.15850385 PAW double counting = 61893.43002465 -60272.48188885 entropy T*S EENTRO = -0.00095691 eigenvalues EBANDS = -2640.45562553 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.59375517 eV energy without entropy = -409.59279826 energy(sigma->0) = -409.59343620 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 107) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13647 total energy-change (2. order) :-0.5988380E-02 (-0.2301305E-03) number of electron 674.0000008 magnetization -0.0544531 augmentation part 200.2204726 magnetization -0.0175743 DIPCOR: dipole corrections for dipol direction 3 min pos 283, dipolmoment 0.000000 0.000000 0.198400 electrons x Angstroem Tr[quadrupol] -14404.581412 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001152 eV added-field ion interaction 23.562802 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37526E-01 rms(broyden)= 0.37516E-01 rms(prec ) = 0.39054E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8844 7.5136 3.7562 3.7562 1.8838 1.8838 1.7777 1.7777 0.4877 0.4877 0.9749 0.9749 0.8628 0.8628 0.7396 0.7396 0.7345 0.7345 0.4958 0.4958 0.5341 0.4852 0.0874 0.0874 0.3920 0.3920 0.3312 0.3312 0.2740 0.2740 0.1611 0.1611 0.3670 0.2829 0.2829 0.1665 0.1833 0.1833 0.1908 0.2484 0.2484 0.2405 0.2990 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1377.21394297 Ewald energy TEWEN = 354510.69224080 -Hartree energ DENC = -404336.60622495 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.14657927 PAW double counting = 61890.48754153 -60269.54227320 entropy T*S EENTRO = -0.00085408 eigenvalues EBANDS = -2638.94132920 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.59974355 eV energy without entropy = -409.59888947 energy(sigma->0) = -409.59945886 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 108) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14046 total energy-change (2. order) :-0.6893030E-02 (-0.2113645E-03) number of electron 674.0000008 magnetization -0.0386024 augmentation part 200.2111021 magnetization -0.0097926 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.194937 electrons x Angstroem Tr[quadrupol] -14404.126931 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001112 eV added-field ion interaction 14.427179 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25488E-01 rms(broyden)= 0.25479E-01 rms(prec ) = 0.26076E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8422 7.5179 2.5449 2.5449 2.1210 2.1210 2.0048 1.3155 1.3155 0.7060 0.7060 1.0151 0.8707 0.7575 0.7575 0.7866 0.7866 0.5267 0.5267 0.5995 0.5995 0.4867 0.4463 0.4463 0.2939 0.2939 0.0863 0.0863 0.1574 0.1574 0.2978 0.2978 0.3666 0.2988 0.2988 0.3150 0.3032 0.1674 0.1790 0.1790 0.1961 0.2470 0.2470 0.2415 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.07836003 Ewald energy TEWEN = 354510.69224080 -Hartree energ DENC = -404338.44080344 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.15770225 PAW double counting = 61893.63576575 -60272.69932341 entropy T*S EENTRO = -0.00078294 eigenvalues EBANDS = -2627.98042894 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.60663658 eV energy without entropy = -409.60585364 energy(sigma->0) = -409.60637560 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 109) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15536 total energy-change (2. order) :-0.7060609E-02 (-0.6228083E-03) number of electron 674.0000008 magnetization -0.0288496 augmentation part 200.2110507 magnetization -0.0084391 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.199447 electrons x Angstroem Tr[quadrupol] -14403.807027 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001164 eV added-field ion interaction 10.000354 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14576E-01 rms(broyden)= 0.14322E-01 rms(prec ) = 0.14704E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8530 7.5165 3.6671 2.0232 2.0232 1.9835 1.9835 1.4175 1.4175 0.8526 0.8526 0.9741 0.9741 0.7639 0.7639 0.7856 0.7856 0.5184 0.5184 0.5734 0.5734 0.4455 0.4455 0.5218 0.3418 0.3418 0.0895 0.0895 0.4230 0.2602 0.2602 0.1702 0.1702 0.3644 0.1702 0.1702 0.1828 0.1789 0.3034 0.3034 0.3064 0.2862 0.2513 0.2513 0.2374 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.65148300 Ewald energy TEWEN = 354510.69224080 -Hartree energ DENC = -404336.75287992 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.15343666 PAW double counting = 61895.66138961 -60274.72057519 entropy T*S EENTRO = -0.00091835 eigenvalues EBANDS = -2625.24850712 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.61369719 eV energy without entropy = -409.61277884 energy(sigma->0) = -409.61339107 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 110) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12809 total energy-change (2. order) :-0.3256780E-02 (-0.7149926E-04) number of electron 674.0000008 magnetization -0.0224794 augmentation part 200.2059004 magnetization -0.0073408 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.194021 electrons x Angstroem Tr[quadrupol] -14403.691914 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001101 eV added-field ion interaction 7.412732 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10612E-01 rms(broyden)= 0.10570E-01 rms(prec ) = 0.11365E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8282 5.8278 4.5986 1.4559 1.4389 1.4389 1.7071 1.5366 0.7121 1.3100 1.3100 0.9942 0.7304 0.7304 0.7812 0.7812 0.7308 0.5327 0.5327 0.6140 0.4185 0.4185 0.0576 0.2910 0.2910 0.4084 0.0949 0.3182 0.3182 0.1379 0.1379 0.3281 0.3281 0.1799 0.1799 0.1817 0.2136 0.2386 0.2787 0.2787 0.2631 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.06392330 Ewald energy TEWEN = 354510.69224080 -Hartree energ DENC = -404337.60655450 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.15898289 PAW double counting = 61897.14536779 -60276.20795958 entropy T*S EENTRO = -0.00087316 eigenvalues EBANDS = -2621.81271483 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.61695397 eV energy without entropy = -409.61608081 energy(sigma->0) = -409.61666292 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 111) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10462 total energy-change (2. order) : 0.5635863E-03 (-0.4069357E-04) number of electron 674.0000008 magnetization -0.0164345 augmentation part 200.2064250 magnetization -0.0014171 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.190935 electrons x Angstroem Tr[quadrupol] -14403.677941 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001067 eV added-field ion interaction 6.155446 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13308E-01 rms(broyden)= 0.13299E-01 rms(prec ) = 0.13555E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8505 5.4877 5.4877 2.7353 1.2107 1.2107 1.6095 1.4745 1.2556 1.2556 0.4224 1.1442 0.9375 0.7900 0.7900 0.7836 0.5392 0.5392 0.6852 0.6852 0.5290 0.5290 0.0707 0.0707 0.4058 0.1471 0.1471 0.2516 0.2516 0.3696 0.3078 0.3078 0.3354 0.1768 0.1768 0.1840 0.2049 0.2825 0.2825 0.2854 0.2659 0.2456 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.80667189 Ewald energy TEWEN = 354510.69224080 -Hartree energ DENC = -404338.35449027 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.15776425 PAW double counting = 61895.90983250 -60274.97243452 entropy T*S EENTRO = -0.00082501 eigenvalues EBANDS = -2619.80578334 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.61639038 eV energy without entropy = -409.61556537 energy(sigma->0) = -409.61611538 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 112) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10015 total energy-change (2. order) :-0.1422409E-02 (-0.3181964E-04) number of electron 674.0000008 magnetization -0.0104505 augmentation part 200.2059041 magnetization 0.0018103 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.190653 electrons x Angstroem Tr[quadrupol] -14403.642078 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001063 eV added-field ion interaction 5.577523 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98680E-02 rms(broyden)= 0.98519E-02 rms(prec ) = 0.10086E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9407 5.7112 5.7777 5.7777 2.4965 1.6145 1.6145 1.2832 1.2832 1.0303 0.3418 0.7204 0.7204 0.7209 0.7209 0.8293 0.7765 0.7542 0.6005 0.6005 0.4841 0.4841 0.4606 0.0699 0.0699 0.4001 0.2519 0.2519 0.1477 0.1477 0.3071 0.3071 0.3435 0.3279 0.1761 0.1761 0.1840 0.2130 0.2695 0.2695 0.2383 0.2572 0.2961 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.22875182 Ewald energy TEWEN = 354510.69224080 -Hartree energ DENC = -404338.28406930 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.15886601 PAW double counting = 61896.50571896 -60275.56710076 entropy T*S EENTRO = -0.00084784 eigenvalues EBANDS = -2619.30200579 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.61781279 eV energy without entropy = -409.61696495 energy(sigma->0) = -409.61753018 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 113) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10839 total energy-change (2. order) :-0.1482749E-02 (-0.4495325E-04) number of electron 674.0000008 magnetization -0.0073799 augmentation part 200.2064017 magnetization 0.0012789 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.190544 electrons x Angstroem Tr[quadrupol] -14403.605096 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001062 eV added-field ion interaction 5.005814 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69366E-02 rms(broyden)= 0.68729E-02 rms(prec ) = 0.69388E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9164 6.0237 6.0237 4.3073 2.5408 1.6013 1.6013 1.2772 1.2772 0.6124 0.7226 0.7226 1.0150 0.9299 0.7652 0.7652 0.7735 0.7534 0.5045 0.5045 0.5586 0.5586 0.4722 0.4278 0.4278 0.0689 0.0689 0.2870 0.2870 0.2512 0.2512 0.3397 0.3397 0.1539 0.1539 0.3069 0.1663 0.1663 0.1803 0.1969 0.2807 0.2554 0.2554 0.2294 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.65704474 Ewald energy TEWEN = 354510.69224080 -Hartree energ DENC = -404338.09347765 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.15770146 PAW double counting = 61896.50217278 -60275.56244589 entropy T*S EENTRO = -0.00087699 eigenvalues EBANDS = -2618.92228809 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.61929554 eV energy without entropy = -409.61841855 energy(sigma->0) = -409.61900321 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 114) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11723 total energy-change (2. order) :-0.1119224E-02 (-0.6903242E-04) number of electron 674.0000008 magnetization -0.0041420 augmentation part 200.2071666 magnetization 0.0012591 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.191168 electrons x Angstroem Tr[quadrupol] -14403.584729 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001069 eV added-field ion interaction 5.022225 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47918E-02 rms(broyden)= 0.46398E-02 rms(prec ) = 0.47911E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8967 6.1254 6.1254 2.3597 2.3597 2.5872 1.5906 1.5906 1.2506 1.2506 1.0249 0.5836 0.5836 0.9352 0.8287 0.8287 0.7766 0.7558 0.4925 0.4925 0.5718 0.5718 0.5044 0.0766 0.0766 0.4086 0.4086 0.2854 0.2854 0.3675 0.1183 0.1787 0.1787 0.2257 0.2257 0.1946 0.1946 0.1706 0.1804 0.3326 0.3093 0.2319 0.2833 0.2597 0.2737 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.67344808 Ewald energy TEWEN = 354510.69224080 -Hartree energ DENC = -404337.63417493 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.15659379 PAW double counting = 61896.65715752 -60275.71550189 entropy T*S EENTRO = -0.00091797 eigenvalues EBANDS = -2619.39989349 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.62041476 eV energy without entropy = -409.61949680 energy(sigma->0) = -409.62010878 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 115) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8731 total energy-change (2. order) :-0.5708959E-03 (-0.1003366E-04) number of electron 674.0000008 magnetization 0.0006646 augmentation part 200.2067613 magnetization 0.0043099 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.190651 electrons x Angstroem Tr[quadrupol] -14403.583445 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001063 eV added-field ion interaction 5.008646 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41202E-02 rms(broyden)= 0.40786E-02 rms(prec ) = 0.42925E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9618 7.4177 7.4177 2.2935 2.2935 1.7272 1.3816 1.3816 1.3335 1.3335 1.0480 0.9750 0.9750 0.5369 0.5369 0.7542 0.5756 0.5429 0.5429 0.1564 0.1564 0.4077 0.4077 0.0728 0.3309 0.3309 0.0973 0.3298 0.3298 0.2779 0.2779 0.1571 0.1789 0.1789 0.2152 0.2152 0.2696 0.2696 0.2822 0.2352 0.2262 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.65987526 Ewald energy TEWEN = 354510.69224080 -Hartree energ DENC = -404337.66693772 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.15725782 PAW double counting = 61896.84622360 -60275.90434643 entropy T*S EENTRO = -0.00091961 eigenvalues EBANDS = -2619.35501269 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.62098566 eV energy without entropy = -409.62006605 energy(sigma->0) = -409.62067912 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 116) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10124 total energy-change (2. order) :-0.4298923E-03 (-0.2793923E-04) number of electron 674.0000008 magnetization 0.0046675 augmentation part 200.2072361 magnetization 0.0053121 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.190425 electrons x Angstroem Tr[quadrupol] -14403.547812 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001061 eV added-field ion interaction 4.434541 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42262E-02 rms(broyden)= 0.41552E-02 rms(prec ) = 0.43887E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9498 7.5857 7.5857 1.8684 1.8684 1.6947 1.3695 1.3695 1.3168 1.3168 1.1466 1.1466 0.9935 0.6533 0.6533 0.7545 0.5870 0.5478 0.5478 0.3318 0.3318 0.4356 0.4356 0.0789 0.0789 0.3182 0.3182 0.1674 0.1674 0.3406 0.3406 0.1588 0.1815 0.1815 0.2655 0.2655 0.2023 0.2281 0.2922 0.2738 0.2738 0.2684 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.08577259 Ewald energy TEWEN = 354510.69224080 -Hartree energ DENC = -404337.46791550 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.15663456 PAW double counting = 61896.80148958 -60275.85766371 entropy T*S EENTRO = -0.00093040 eigenvalues EBANDS = -2618.98167677 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.62141555 eV energy without entropy = -409.62048515 energy(sigma->0) = -409.62110542 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 117) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7910 total energy-change (2. order) :-0.2546794E-03 (-0.5526067E-05) number of electron 674.0000008 magnetization 0.0067577 augmentation part 200.2064500 magnetization 0.0056027 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.189244 electrons x Angstroem Tr[quadrupol] -14403.555769 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001048 eV added-field ion interaction 4.407028 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35975E-02 rms(broyden)= 0.35757E-02 rms(prec ) = 0.38082E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9689 7.8277 7.8277 2.3373 1.7300 1.7300 1.5112 1.5112 1.3410 1.3410 1.2263 1.2263 0.9852 0.5931 0.5931 0.7600 0.6161 0.5540 0.5540 0.3950 0.3950 0.0790 0.0790 0.4285 0.4285 0.3567 0.3567 0.1550 0.1550 0.3531 0.3531 0.1580 0.1826 0.1826 0.3349 0.1950 0.2590 0.2590 0.2264 0.2649 0.2649 0.2828 0.2828 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.05827274 Ewald energy TEWEN = 354510.69224080 -Hartree energ DENC = -404337.69257649 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.15777823 PAW double counting = 61896.96283400 -60276.01916976 entropy T*S EENTRO = -0.00092050 eigenvalues EBANDS = -2618.73076256 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.62167023 eV energy without entropy = -409.62074974 energy(sigma->0) = -409.62136340 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 118) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8261 total energy-change (2. order) :-0.5387275E-04 (-0.7762259E-05) number of electron 674.0000008 magnetization 0.0090398 augmentation part 200.2059039 magnetization 0.0062333 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.188307 electrons x Angstroem Tr[quadrupol] -14403.559025 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001037 eV added-field ion interaction 4.385209 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40544E-02 rms(broyden)= 0.40346E-02 rms(prec ) = 0.42832E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9816 8.1776 7.8563 1.6940 1.6940 2.2406 1.8959 1.5830 1.3283 1.3283 1.3636 1.3636 0.9643 0.6176 0.6176 0.7877 0.6437 0.6437 0.6216 0.5227 0.5227 0.0796 0.0796 0.2956 0.2956 0.1742 0.1742 0.3021 0.3021 0.3865 0.3865 0.1609 0.1804 0.1804 0.1913 0.3022 0.3022 0.3262 0.3262 0.2305 0.2670 0.2670 0.2787 0.2543 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.03646405 Ewald energy TEWEN = 354510.69224080 -Hartree energ DENC = -404337.80380227 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.15887440 PAW double counting = 61897.17689573 -60276.23299201 entropy T*S EENTRO = -0.00091283 eigenvalues EBANDS = -2618.59912530 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.62172410 eV energy without entropy = -409.62081128 energy(sigma->0) = -409.62141983 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 119) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7704 total energy-change (2. order) : 0.6120791E-04 (-0.5824544E-05) number of electron 674.0000008 magnetization 0.0117197 augmentation part 200.2061980 magnetization 0.0077812 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.187896 electrons x Angstroem Tr[quadrupol] -14403.562768 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001033 eV added-field ion interaction 4.375652 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44783E-02 rms(broyden)= 0.44628E-02 rms(prec ) = 0.46832E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9881 8.2289 7.8061 1.7067 1.7067 2.5146 2.0002 1.5742 1.4410 1.4410 1.3842 1.3842 0.9292 0.6211 0.6211 0.7853 0.7458 0.7458 0.5993 0.5292 0.5292 0.3509 0.3509 0.0768 0.0768 0.4069 0.4069 0.1566 0.1566 0.3059 0.3059 0.3589 0.1608 0.1799 0.1799 0.1932 0.2183 0.3008 0.3008 0.3062 0.3062 0.2914 0.2675 0.2675 0.2561 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.02691139 Ewald energy TEWEN = 354510.69224080 -Hartree energ DENC = -404337.80662115 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.15852726 PAW double counting = 61897.11157991 -60276.16709572 entropy T*S EENTRO = -0.00091495 eigenvalues EBANDS = -2618.58692375 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.62166290 eV energy without entropy = -409.62074794 energy(sigma->0) = -409.62135791 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 120) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6852 total energy-change (2. order) : 0.3101777E-05 (-0.2462770E-05) number of electron 674.0000008 magnetization 0.0117197 augmentation part 200.2061980 magnetization 0.0077812 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.186918 electrons x Angstroem Tr[quadrupol] -14403.546983 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001022 eV added-field ion interaction 3.795169 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.44643898 Ewald energy TEWEN = 354510.69224080 -Hartree energ DENC = -404337.98523676 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.15834437 PAW double counting = 61897.00785070 -60276.06300355 entropy T*S EENTRO = -0.00090409 eigenvalues EBANDS = -2617.82802356 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.62165979 eV energy without entropy = -409.62075570 energy(sigma->0) = -409.62135843 -------------------------------------------------------------------------------------------------------- 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 -74.0303 2 -74.0224 3 -74.0311 4 -74.0211 5 -74.0224 6 -74.0147 7 -74.0237 8 -74.0232 9 -74.0224 10 -74.0265 11 -74.0308 12 -74.0245 13 -74.0232 14 -74.0261 15 -74.0255 16 -74.0220 17 -74.5394 18 -74.5322 19 -74.5315 20 -74.5150 21 -74.5294 22 -74.5202 23 -74.5268 24 -74.5362 25 -74.5253 26 -74.5229 27 -74.5146 28 -74.5183 29 -74.5472 30 -74.5417 31 -74.5229 32 -74.5398 33 -74.5022 34 -74.4720 35 -74.5374 36 -74.5105 37 -74.5062 38 -74.5103 39 -74.5126 40 -74.5123 41 -74.5044 42 -74.4957 43 -74.4954 44 -74.5059 45 -74.4981 46 -74.5122 47 -74.5369 48 -74.5053 49 -73.9995 50 -73.9791 51 -74.0212 52 -74.0168 53 -73.9921 54 -73.9866 55 -73.9703 56 -74.0056 57 -73.9870 58 -73.9785 59 -73.9831 60 -74.0216 61 -74.0029 62 -73.9665 63 -73.9933 64 -74.0037 65 -37.9228 66 -42.2990 67 -39.7364 68 -40.0271 69 -76.6972 70 -76.5918 71 -76.4136 72 -75.5667 73 -94.8551 E-fermi : -0.3400 XC(G=0): -5.1549 alpha+bet : -5.3782 Fermi energy: -0.3399562186 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.8042 1.00000 2 -21.1279 1.00000 3 -20.8390 1.00000 4 -19.4816 1.00000 5 -12.1573 1.00000 6 -9.9618 1.00000 7 -9.2056 1.00000 8 -8.6040 1.00000 9 -8.3880 1.00000 10 -8.1277 1.00000 11 -8.1256 1.00000 12 -8.1247 1.00000 13 -8.1174 1.00000 14 -8.1139 1.00000 15 -8.1125 1.00000 16 -7.4941 1.00000 17 -7.4425 1.00000 18 -7.3322 1.00000 19 -7.1937 1.00000 20 -7.1901 1.00000 21 -7.1891 1.00000 22 -7.0656 1.00000 23 -7.0471 1.00000 24 -7.0465 1.00000 25 -7.0420 1.00000 26 -7.0365 1.00000 27 -7.0362 1.00000 28 -7.0345 1.00000 29 -7.0324 1.00000 30 -7.0283 1.00000 31 -6.6640 1.00000 32 -6.5863 1.00000 33 -6.5851 1.00000 34 -6.5811 1.00000 35 -6.3454 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2.4020 0.00000 389 2.4244 0.00000 390 2.7364 0.00000 391 2.7391 0.00000 392 2.7694 0.00000 393 3.3502 0.00000 394 3.3761 0.00000 395 3.3824 0.00000 396 3.4015 0.00000 397 3.4285 0.00000 398 3.4633 0.00000 399 4.0919 0.00000 400 4.3236 0.00000 401 4.3642 0.00000 402 4.3914 0.00000 403 4.4527 0.00000 404 4.5253 0.00000 405 4.6039 0.00000 406 5.0932 0.00000 407 5.1922 0.00000 408 5.2114 0.00000 409 5.2428 0.00000 410 5.2639 0.00000 411 5.2794 0.00000 412 5.2970 0.00000 413 5.3310 0.00000 414 5.6501 0.00000 415 5.6684 0.00000 416 5.6963 0.00000 417 5.7350 0.00000 418 5.7875 0.00000 419 5.8087 0.00000 420 5.8251 0.00000 421 5.9385 0.00000 422 6.1633 0.00000 423 6.2085 0.00000 424 6.2514 0.00000 425 6.2649 0.00000 426 6.3033 0.00000 427 6.3087 0.00000 428 6.3889 0.00000 429 6.4224 0.00000 430 6.6700 0.00000 431 6.7152 0.00000 432 6.7423 0.00000 433 6.7879 0.00000 434 6.8585 0.00000 435 6.9081 0.00000 436 6.9232 0.00000 437 7.0140 0.00000 438 7.0336 0.00000 439 7.0401 0.00000 440 7.0960 0.00000 441 7.2449 0.00000 442 7.2915 0.00000 443 7.3347 0.00000 444 7.3704 0.00000 445 7.3999 0.00000 446 7.4310 0.00000 447 7.4993 0.00000 448 7.5574 0.00000 k-point 2 : 0.3333 -0.0000 0.0000 band No. band energies occupation 1 -23.8041 1.00000 2 -21.1278 1.00000 3 -20.8389 1.00000 4 -19.4815 1.00000 5 -12.1572 1.00000 6 -9.7183 1.00000 7 -9.2059 1.00000 8 -9.0377 1.00000 9 -8.4358 1.00000 10 -8.4274 1.00000 11 -8.3878 1.00000 12 -8.3516 1.00000 13 -7.7277 1.00000 14 -7.5381 1.00000 15 -7.5361 1.00000 16 -7.4086 1.00000 17 -7.3564 1.00000 18 -7.2384 1.00000 19 -7.2113 1.00000 20 -7.1998 1.00000 21 -7.1973 1.00000 22 -7.1860 1.00000 23 -7.0231 1.00000 24 -7.0193 1.00000 25 -6.9637 1.00000 26 -6.8638 1.00000 27 -6.8617 1.00000 28 -6.8292 1.00000 29 -6.7987 1.00000 30 -6.7952 1.00000 31 -6.7231 1.00000 32 -6.6966 1.00000 33 -6.6761 1.00000 34 -6.6355 1.00000 35 -6.5799 1.00000 36 -6.5788 1.00000 37 -6.5521 1.00000 38 -6.4738 1.00000 39 -6.4619 1.00000 40 -6.4606 1.00000 41 -6.4395 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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) -37.84142 E6 (eV) : -20.0192 E8 (eV) : -17.8222 % E8 : 47.10 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65229 1353.65229 1353.65229 Ewald 390164.38115389115.90781************ -512.80274 -165.05948 118.90965 Hartree400269.49399399488.85956************ -323.03595 -106.87843 129.50730 E(xc) -2991.01128 -2992.09543 -3009.78560 -0.75984 -0.18632 -0.04026 Local ************************808018.49512 824.77180 268.19426 -251.47342 n-local 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0.646E+01 -.177E+02 -.244E-01 0.281E-01 0.463E-01 ----------------------------------------------------------------------------------------------- -.253E+02 -.262E+02 -.349E+01 0.114E-12 0.995E-13 0.705E-11 0.254E+02 0.262E+02 0.562E+01 -.518E-01 0.641E-01 -.212E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.01003 6.36754 0.04308 -0.002941 0.009696 -0.191991 9.62419 8.76779 0.04285 -0.002277 0.001293 -0.211853 8.23843 6.36746 0.04323 0.006305 0.004336 -0.180264 6.85253 8.76796 0.04282 0.006514 0.012506 -0.211367 12.39583 3.96694 0.04312 -0.005831 -0.002524 -0.186004 11.01005 1.56668 0.04292 -0.002928 0.005937 -0.206501 9.62428 3.96706 0.04285 0.004944 0.001455 -0.209031 2.69473 1.56666 0.04295 -0.009604 -0.000476 -0.197399 15.16764 8.76798 0.04317 -0.001318 0.012448 -0.182135 13.78170 6.36752 0.04305 -0.006269 0.008126 -0.191635 12.39582 8.76781 0.04305 -0.007008 0.003968 -0.195890 5.46658 6.36747 0.04311 -0.000141 0.003967 -0.189387 8.23843 1.56656 0.04294 0.006935 -0.003705 -0.201911 6.85259 3.96703 0.04321 0.006727 0.001789 -0.180540 5.46666 1.56663 0.04317 0.004400 0.000225 -0.184145 4.08071 3.96703 0.04305 -0.000303 0.001090 -0.194357 12.39590 7.16723 2.31242 -0.003531 -0.015774 0.163497 11.01008 4.76700 2.31223 0.003769 -0.004601 0.159218 9.62419 7.16745 2.31287 0.001890 0.001187 0.192800 13.78257 4.76714 2.31334 0.050248 -0.001895 0.216477 11.00988 9.56774 2.31250 -0.015058 -0.012614 0.167143 4.08095 2.36719 2.31309 0.015401 0.027877 0.205604 8.23852 9.56779 2.31198 0.017417 -0.009024 0.139632 12.39672 2.36728 2.31316 0.057915 0.028923 0.218755 8.23788 4.76721 2.31281 -0.028596 0.016077 0.183980 6.85221 7.16710 2.31292 -0.013158 -0.024390 0.195021 5.46613 4.76713 2.31384 -0.024065 0.001417 0.249140 15.16775 7.16647 2.31310 0.011545 -0.063072 0.203739 9.62408 2.36674 2.31227 0.002634 -0.003357 0.156684 13.78179 9.56774 2.31245 -0.000122 -0.011498 0.172810 6.85179 2.36705 2.31298 -0.048033 0.014616 0.195553 16.55343 9.56707 2.31280 0.005820 -0.054511 0.194407 5.46521 3.16318 4.58087 0.006149 0.002379 -0.008565 4.08402 5.55949 4.58429 -0.037529 0.012965 -0.126572 2.70034 3.16344 4.57834 0.044520 -0.002521 0.091663 12.39413 5.55876 4.56584 -0.000015 -0.000064 0.036704 6.85537 0.76174 4.56580 0.008761 0.012543 0.065155 11.00985 7.96013 4.56744 -0.003186 0.004744 0.041355 4.07958 0.75870 4.56623 0.008196 -0.000880 0.038484 13.78192 7.96250 4.56441 0.002872 0.005826 0.040208 9.62314 5.55788 4.56869 -0.000422 -0.027040 0.066721 8.23992 3.16086 4.56502 0.025969 -0.016850 0.024868 6.85093 5.56284 4.57919 0.023453 -0.048394 0.009153 11.01025 3.15808 4.56623 -0.015883 0.018664 0.070017 8.23705 7.96117 4.56707 0.004694 0.028447 0.020799 1.30608 0.76109 4.56347 0.005119 0.001435 0.057802 5.46521 7.95885 4.57234 0.019236 -0.022173 0.084765 9.62525 0.76226 4.56749 -0.028215 0.008587 0.075450 6.87271 3.94160 6.86701 0.037329 -0.065843 0.099986 5.46866 1.53587 6.86521 -0.032441 0.047881 0.006772 4.07072 3.94072 6.89076 -0.041781 0.086286 -0.199322 8.24035 1.54805 6.87857 0.007144 0.093334 0.255676 5.46835 6.37002 6.87768 0.097675 0.044526 -0.319744 15.16084 8.76370 6.86667 0.030903 -0.043276 0.031584 13.76175 6.36301 6.85953 -0.017050 0.023418 -0.128819 12.39270 8.75346 6.87082 -0.004699 -0.001100 -0.030366 2.68912 1.54007 6.86615 0.015884 0.027695 0.012477 12.38363 3.95155 6.86839 0.035579 0.004242 0.008416 11.01033 1.55149 6.87381 0.008483 -0.008496 -0.047412 9.63098 3.95066 6.88149 -0.080406 -0.016104 0.168832 9.62436 8.74944 6.87173 0.002165 -0.004360 -0.012997 8.25358 6.35683 6.87955 -0.043866 0.047960 -0.123534 6.85850 8.75888 6.86877 -0.018650 -0.030009 0.005326 11.00798 6.35320 6.87439 -0.007412 0.003564 -0.027832 8.13838 3.30277 9.31135 0.420083 1.126901 -0.428117 7.92471 5.35836 9.10009 3.845104 3.943170 -5.722549 5.53757 4.73133 9.42968 0.157335 -0.338556 0.196888 4.77878 6.00165 9.39943 -0.602878 -0.484511 -0.193750 7.60759 4.93958 9.79759 -3.460858 -3.393340 0.283297 4.66213 5.05350 9.11829 0.138367 0.783111 0.372744 8.88870 3.74602 10.95547 2.950260 -3.736406 0.278619 6.23819 5.07114 11.22416 -0.214982 -1.690948 3.125530 7.62606 4.33303 11.33506 -3.316290 3.653703 1.900238 ----------------------------------------------------------------------------------- total drift: -0.000407 -0.000170 0.002497 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -447.4630806430 eV energy without entropy= -447.4621765533 energy(sigma->0) = -447.46277928 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.217 7.203 7.797 2 0.377 0.217 7.203 7.797 3 0.376 0.217 7.203 7.796 4 0.376 0.217 7.204 7.797 5 0.376 0.217 7.204 7.797 6 0.377 0.217 7.205 7.798 7 0.376 0.217 7.204 7.797 8 0.376 0.217 7.204 7.797 9 0.376 0.217 7.204 7.797 10 0.376 0.217 7.203 7.797 11 0.377 0.217 7.203 7.796 12 0.377 0.217 7.203 7.797 13 0.376 0.217 7.204 7.797 14 0.376 0.217 7.203 7.796 15 0.376 0.217 7.203 7.796 16 0.377 0.217 7.203 7.797 17 0.367 0.277 7.198 7.842 18 0.367 0.277 7.198 7.842 19 0.367 0.276 7.198 7.842 20 0.366 0.275 7.200 7.841 21 0.367 0.276 7.199 7.842 22 0.366 0.276 7.199 7.841 23 0.367 0.277 7.199 7.842 24 0.367 0.277 7.197 7.841 25 0.367 0.276 7.199 7.841 26 0.367 0.276 7.199 7.842 27 0.366 0.275 7.199 7.840 28 0.366 0.276 7.199 7.841 29 0.367 0.277 7.196 7.841 30 0.367 0.277 7.197 7.841 31 0.367 0.276 7.199 7.841 32 0.367 0.277 7.197 7.841 33 0.365 0.272 7.196 7.833 34 0.364 0.271 7.201 7.836 35 0.365 0.274 7.191 7.830 36 0.365 0.273 7.197 7.836 37 0.365 0.273 7.198 7.836 38 0.365 0.272 7.197 7.835 39 0.365 0.273 7.197 7.835 40 0.366 0.273 7.198 7.836 41 0.365 0.272 7.198 7.835 42 0.366 0.272 7.199 7.837 43 0.365 0.272 7.198 7.835 44 0.365 0.273 7.198 7.836 45 0.365 0.272 7.200 7.837 46 0.366 0.273 7.197 7.836 47 0.366 0.274 7.192 7.832 48 0.366 0.273 7.198 7.837 49 0.369 0.215 7.216 7.800 50 0.375 0.214 7.206 7.794 51 0.355 0.211 7.208 7.774 52 0.372 0.217 7.200 7.788 53 0.363 0.213 7.219 7.795 54 0.375 0.215 7.204 7.794 55 0.374 0.212 7.213 7.799 56 0.376 0.215 7.201 7.792 57 0.375 0.214 7.203 7.792 58 0.375 0.213 7.205 7.793 59 0.375 0.214 7.203 7.792 60 0.372 0.217 7.201 7.790 61 0.376 0.215 7.201 7.793 62 0.380 0.218 7.213 7.810 63 0.375 0.215 7.202 7.792 64 0.376 0.215 7.201 7.793 65 0.632 0.086 0.029 0.746 66 1.276 0.869 0.456 2.601 67 1.157 0.671 0.361 2.189 68 1.145 0.606 0.341 2.092 69 0.148 0.660 0.000 0.808 70 0.149 0.636 0.000 0.785 71 0.157 0.627 0.000 0.784 72 0.157 0.616 0.000 0.774 73 0.519 0.649 0.127 1.295 -------------------------------------------------- tot 29.04 21.11 462.19 512.34 magnetization (x) # of ion s p d tot ------------------------------------------ 1 -0.000 -0.000 0.000 0.000 2 -0.000 -0.000 0.000 0.000 3 0.000 -0.000 0.000 0.000 4 -0.000 -0.000 0.000 0.000 5 -0.000 -0.000 0.000 0.000 6 -0.000 -0.000 0.000 0.000 7 -0.000 -0.000 0.000 0.000 8 0.000 0.000 0.000 0.000 9 -0.000 -0.000 0.000 0.000 10 -0.000 -0.000 0.000 -0.000 11 -0.000 -0.000 0.000 0.000 12 -0.000 -0.000 -0.000 -0.000 13 0.000 -0.000 0.000 0.000 14 -0.000 -0.000 0.000 0.000 15 -0.000 -0.000 0.000 0.000 16 -0.000 -0.000 -0.000 -0.000 17 -0.000 -0.000 -0.000 -0.000 18 -0.000 -0.000 0.000 0.000 19 -0.000 -0.000 0.000 0.000 20 -0.000 -0.000 -0.000 -0.000 21 -0.000 -0.000 0.000 0.000 22 0.000 -0.000 0.000 0.000 23 0.000 -0.000 0.000 0.000 24 0.000 -0.000 0.001 0.001 25 -0.000 0.000 -0.000 -0.000 26 0.000 -0.000 0.000 0.000 27 -0.000 -0.000 0.000 0.000 28 -0.000 -0.000 0.000 0.000 29 -0.000 -0.000 0.000 0.000 30 -0.000 -0.000 0.000 0.000 31 -0.000 0.000 -0.000 -0.000 32 0.000 -0.000 0.001 0.001 33 0.000 -0.000 0.000 0.000 34 0.000 0.000 0.000 0.000 35 -0.000 -0.000 0.000 0.000 36 -0.000 0.000 -0.000 -0.000 37 0.000 -0.000 0.000 0.000 38 -0.000 -0.000 -0.000 -0.000 39 -0.000 0.000 -0.000 -0.000 40 -0.000 0.000 0.000 0.000 41 0.000 -0.000 0.000 0.000 42 0.000 -0.000 0.000 0.000 43 0.000 -0.000 0.000 0.000 44 0.000 -0.000 0.000 0.000 45 -0.000 0.000 -0.000 -0.000 46 -0.000 -0.000 0.000 0.000 47 -0.000 -0.000 0.000 0.000 48 0.000 -0.000 0.000 0.000 49 0.000 0.000 0.000 0.001 50 -0.000 0.000 -0.000 -0.000 51 0.000 0.000 0.000 0.001 52 0.000 0.000 0.000 0.000 53 0.000 -0.000 0.000 0.000 54 -0.000 0.000 -0.000 -0.000 55 0.000 -0.000 -0.000 -0.000 56 -0.000 0.000 -0.000 -0.000 57 -0.000 0.000 -0.000 -0.000 58 -0.000 0.000 -0.000 -0.000 59 -0.000 0.000 -0.000 -0.000 60 0.000 0.000 0.000 0.000 61 -0.000 0.000 -0.000 -0.000 62 -0.000 0.000 -0.000 -0.000 63 -0.000 0.000 -0.000 -0.000 64 -0.000 0.000 -0.000 -0.000 65 -0.012 -0.000 0.000 -0.012 66 0.000 0.000 0.000 0.001 67 -0.000 -0.000 0.000 0.000 68 0.000 0.000 0.000 0.000 69 0.000 0.000 -0.000 0.001 70 0.000 0.000 -0.000 0.000 71 -0.000 0.001 -0.000 0.001 72 0.000 0.002 -0.000 0.002 73 0.000 -0.000 0.000 0.000 -------------------------------------------------- tot -0.01 0.00 0.01 -0.00 total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 12173.063 User time (sec): 9640.745 System time (sec): 2532.318 Elapsed time (sec): 12180.644 Maximum memory used (kb): 216812. Average memory used (kb): N/A Minor page faults: 295078 Major page faults: 0 Voluntary context switches: 4928