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 22:15:17 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.661 0.663 0.001- 11 2.77 2 2.77 3 2.77 7 2.77 10 2.77 5 2.77 17 2.79 18 2.79 19 2.79 2 0.411 0.913 0.001- 1 2.77 3 2.77 4 2.77 8 2.77 11 2.77 15 2.77 23 2.79 21 2.79 19 2.79 3 0.411 0.663 0.001- 14 2.77 7 2.77 1 2.77 2 2.77 4 2.77 12 2.77 19 2.79 25 2.79 26 2.79 4 0.161 0.913 0.001- 6 2.77 9 2.77 8 2.77 12 2.77 2 2.77 3 2.77 23 2.79 32 2.79 26 2.79 5 0.911 0.413 0.001- 8 2.77 16 2.77 7 2.77 6 2.77 1 2.77 10 2.77 18 2.79 24 2.79 20 2.79 6 0.911 0.163 0.001- 13 2.77 4 2.77 9 2.77 8 2.77 7 2.77 5 2.77 29 2.79 32 2.79 24 2.79 7 0.661 0.413 0.001- 6 2.77 5 2.77 3 2.77 14 2.77 1 2.77 13 2.77 18 2.79 29 2.79 25 2.79 8 0.161 0.163 0.001- 5 2.77 4 2.77 6 2.77 2 2.77 16 2.77 15 2.77 23 2.79 24 2.79 22 2.79 9 0.911 0.913 0.001- 12 2.77 4 2.77 13 2.77 10 2.77 6 2.77 11 2.77 30 2.78 32 2.78 28 2.79 10 0.911 0.663 0.001- 12 2.77 9 2.77 16 2.77 11 2.77 1 2.77 5 2.77 28 2.78 17 2.78 20 2.79 11 0.661 0.913 0.001- 13 2.77 9 2.77 10 2.77 1 2.77 15 2.77 2 2.77 30 2.79 21 2.79 17 2.79 12 0.161 0.663 0.001- 10 2.77 9 2.77 16 2.77 4 2.77 3 2.77 14 2.77 28 2.78 26 2.78 27 2.79 13 0.661 0.163 0.001- 6 2.77 11 2.77 9 2.77 15 2.77 7 2.77 14 2.77 29 2.79 30 2.79 31 2.79 14 0.411 0.413 0.001- 15 2.77 3 2.77 7 2.77 16 2.77 13 2.77 12 2.77 25 2.79 31 2.79 27 2.79 15 0.411 0.163 0.001- 14 2.77 13 2.77 11 2.77 16 2.77 2 2.77 8 2.77 21 2.79 31 2.79 22 2.79 16 0.161 0.413 0.001- 10 2.77 12 2.77 5 2.77 14 2.77 15 2.77 8 2.77 20 2.79 22 2.79 27 2.79 17 0.745 0.746 0.080- 40 2.76 38 2.76 36 2.76 28 2.77 20 2.77 18 2.77 30 2.77 19 2.77 21 2.77 10 2.78 1 2.79 11 2.79 18 0.745 0.496 0.080- 36 2.75 41 2.76 44 2.77 24 2.77 17 2.77 29 2.77 19 2.77 20 2.77 25 2.77 5 2.79 7 2.79 1 2.79 19 0.495 0.746 0.080- 38 2.76 45 2.76 41 2.77 18 2.77 25 2.77 21 2.77 23 2.77 17 2.77 26 2.77 3 2.79 1 2.79 2 2.79 20 0.995 0.496 0.080- 36 2.76 34 2.76 28 2.77 27 2.77 22 2.77 35 2.77 17 2.77 24 2.77 18 2.77 16 2.79 10 2.79 5 2.79 21 0.495 0.996 0.080- 39 2.76 37 2.76 38 2.77 23 2.77 19 2.77 31 2.77 30 2.77 17 2.77 22 2.77 11 2.79 15 2.79 2 2.79 22 0.245 0.247 0.080- 35 2.76 39 2.76 33 2.77 20 2.77 27 2.77 24 2.77 31 2.77 21 2.77 23 2.77 16 2.79 15 2.79 8 2.79 23 0.245 0.996 0.080- 39 2.76 46 2.76 45 2.76 21 2.77 32 2.77 24 2.77 19 2.77 22 2.77 26 2.77 4 2.79 8 2.79 2 2.79 24 0.995 0.247 0.080- 44 2.76 46 2.76 35 2.77 22 2.77 20 2.77 18 2.77 23 2.77 29 2.77 32 2.78 5 2.79 8 2.79 6 2.79 25 0.495 0.496 0.080- 41 2.76 42 2.76 43 2.77 26 2.77 31 2.77 27 2.77 19 2.77 29 2.77 18 2.77 14 2.79 3 2.79 7 2.79 26 0.245 0.746 0.080- 45 2.76 47 2.76 32 2.77 27 2.77 28 2.77 25 2.77 43 2.77 19 2.77 23 2.77 12 2.78 3 2.79 4 2.79 27 0.244 0.496 0.080- 34 2.76 43 2.77 20 2.77 28 2.77 22 2.77 33 2.77 26 2.77 31 2.77 25 2.77 12 2.79 16 2.79 14 2.79 28 0.995 0.746 0.080- 40 2.76 47 2.76 20 2.77 27 2.77 26 2.77 17 2.77 34 2.77 32 2.77 30 2.77 12 2.78 10 2.78 9 2.79 29 0.745 0.246 0.080- 42 2.75 44 2.76 48 2.76 18 2.77 25 2.77 30 2.77 31 2.77 24 2.77 32 2.77 6 2.79 13 2.79 7 2.79 30 0.745 0.996 0.080- 37 2.76 40 2.76 48 2.76 32 2.77 17 2.77 21 2.77 29 2.77 28 2.77 31 2.77 9 2.78 11 2.79 13 2.79 31 0.494 0.246 0.080- 42 2.76 37 2.76 33 2.77 22 2.77 25 2.77 27 2.77 21 2.77 29 2.77 30 2.77 15 2.79 14 2.79 13 2.79 32 0.995 0.996 0.080- 46 2.75 48 2.76 47 2.77 26 2.77 30 2.77 23 2.77 28 2.77 29 2.77 24 2.78 9 2.78 4 2.79 6 2.79 33 0.328 0.329 0.158- 35 2.76 22 2.77 31 2.77 34 2.77 43 2.77 27 2.77 37 2.77 42 2.77 39 2.78 49 2.80 50 2.80 51 2.80 34 0.079 0.579 0.158- 27 2.76 20 2.76 35 2.77 33 2.77 47 2.77 43 2.77 28 2.77 40 2.77 36 2.78 55 2.80 53 2.80 51 2.82 35 0.079 0.329 0.158- 22 2.76 33 2.76 34 2.77 24 2.77 20 2.77 36 2.77 39 2.77 46 2.78 44 2.78 51 2.79 58 2.80 57 2.80 36 0.828 0.579 0.157- 18 2.75 20 2.76 17 2.76 44 2.77 41 2.77 35 2.77 38 2.77 34 2.78 40 2.78 55 2.79 64 2.81 58 2.81 37 0.579 0.079 0.157- 30 2.76 21 2.76 31 2.76 48 2.77 42 2.77 40 2.77 33 2.77 39 2.78 38 2.78 50 2.79 56 2.81 52 2.82 38 0.578 0.829 0.157- 19 2.76 17 2.76 21 2.77 40 2.77 36 2.77 39 2.77 45 2.77 41 2.78 37 2.78 56 2.80 61 2.80 64 2.81 39 0.328 0.079 0.157- 23 2.76 21 2.76 22 2.76 45 2.77 35 2.77 38 2.77 46 2.77 33 2.78 37 2.78 50 2.79 57 2.80 61 2.81 40 0.828 0.829 0.157- 17 2.76 28 2.76 30 2.76 47 2.77 37 2.77 38 2.77 48 2.77 34 2.77 36 2.78 55 2.80 54 2.80 56 2.81 41 0.578 0.579 0.157- 25 2.76 18 2.76 42 2.77 19 2.77 44 2.77 36 2.77 43 2.77 38 2.78 45 2.78 62 2.80 64 2.80 60 2.82 42 0.579 0.329 0.157- 29 2.75 31 2.76 25 2.76 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 2.83 43 0.328 0.579 0.158- 27 2.77 25 2.77 47 2.77 34 2.77 33 2.77 41 2.77 26 2.77 45 2.77 42 2.77 53 2.79 62 2.81 49 2.81 44 0.828 0.329 0.157- 24 2.76 29 2.76 18 2.77 48 2.77 46 2.77 42 2.77 41 2.77 36 2.77 35 2.78 58 2.80 59 2.81 60 2.81 45 0.328 0.829 0.157- 19 2.76 26 2.76 23 2.76 39 2.77 47 2.77 43 2.77 38 2.77 46 2.77 41 2.78 63 2.80 61 2.80 62 2.81 46 0.078 0.079 0.157- 32 2.75 23 2.76 24 2.76 44 2.77 48 2.77 45 2.77 39 2.77 47 2.78 35 2.78 57 2.80 59 2.80 63 2.81 47 0.078 0.829 0.157- 26 2.76 28 2.76 34 2.77 32 2.77 43 2.77 40 2.77 45 2.77 46 2.78 48 2.78 53 2.79 63 2.80 54 2.80 48 0.828 0.079 0.157- 30 2.76 32 2.76 29 2.76 44 2.77 42 2.77 37 2.77 46 2.77 40 2.77 47 2.78 59 2.80 54 2.80 52 2.81 49 0.415 0.410 0.237- 52 2.75 60 2.75 50 2.78 62 2.78 42 2.79 33 2.80 51 2.81 53 2.81 43 2.81 50 0.413 0.160 0.236- 56 2.76 61 2.76 52 2.77 57 2.78 51 2.78 49 2.78 39 2.79 37 2.79 33 2.80 51 0.161 0.411 0.237- 57 2.77 58 2.77 50 2.78 35 2.79 55 2.79 33 2.80 53 2.80 49 2.81 34 2.82 52 0.662 0.161 0.237- 49 2.75 54 2.76 59 2.77 60 2.77 50 2.77 56 2.77 48 2.81 37 2.82 42 2.83 53 0.162 0.663 0.236- 68 2.64 63 2.76 54 2.77 62 2.78 47 2.79 43 2.79 55 2.80 34 2.80 51 2.80 49 2.81 54 0.911 0.913 0.236- 52 2.76 59 2.77 53 2.77 56 2.77 55 2.78 63 2.78 47 2.80 48 2.80 40 2.80 55 0.910 0.663 0.236- 64 2.75 56 2.75 58 2.78 54 2.78 36 2.79 51 2.79 40 2.80 34 2.80 53 2.80 56 0.662 0.912 0.237- 55 2.75 50 2.76 61 2.77 54 2.77 64 2.77 52 2.77 38 2.80 40 2.81 37 2.81 57 0.162 0.160 0.236- 63 2.75 59 2.77 61 2.77 51 2.77 50 2.78 58 2.78 46 2.80 39 2.80 35 2.80 58 0.911 0.411 0.236- 60 2.76 59 2.77 64 2.77 51 2.77 55 2.78 57 2.78 44 2.80 35 2.80 36 2.81 59 0.912 0.161 0.237- 57 2.77 58 2.77 54 2.77 60 2.77 63 2.77 52 2.77 48 2.80 46 2.80 44 2.81 60 0.663 0.411 0.237- 49 2.75 58 2.76 59 2.77 52 2.77 64 2.77 62 2.77 44 2.81 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 2.27 64 2.76 61 2.76 60 2.77 63 2.78 53 2.78 49 2.78 41 2.80 43 2.81 45 2.81 63 0.162 0.912 0.236- 57 2.75 53 2.76 61 2.77 59 2.77 62 2.78 54 2.78 45 2.80 47 2.80 46 2.81 64 0.662 0.662 0.237- 55 2.75 62 2.76 61 2.77 58 2.77 56 2.77 60 2.77 41 2.80 36 2.81 38 2.81 65 0.564 0.347 0.320- 66 2.16 66 0.441 0.569 0.308- 69 1.09 65 2.16 62 2.27 67 0.254 0.494 0.325- 70 0.99 68 1.50 68 0.118 0.628 0.323- 70 0.97 67 1.50 53 2.64 69 0.427 0.510 0.336- 66 1.09 70 0.156 0.532 0.314- 68 0.97 67 0.99 71 0.620 0.376 0.377- 72 0.296 0.522 0.388- 73 0.457 0.460 0.392- IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6660 direct lattice vectors reciprocal lattice vectors 11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000 5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000 0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550 length of vectors 11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550 position of ions in fractional coordinates (direct lattice) 0.661322890 0.663092870 0.001294410 0.411306010 0.913065130 0.001224780 0.411336580 0.663027070 0.001334690 0.161247300 0.913117880 0.001313350 0.911348600 0.413013360 0.001325340 0.911298970 0.163033840 0.001330910 0.661355000 0.413044390 0.001312740 0.161231280 0.163081060 0.001296230 0.911342410 0.913057530 0.001415600 0.911364560 0.663105680 0.001380780 0.661353670 0.913065440 0.001327160 0.161190890 0.663123020 0.001395270 0.661392790 0.162983070 0.001332520 0.411325840 0.413057490 0.001337990 0.411362210 0.163100710 0.001334300 0.161269730 0.413116610 0.001340860 0.744837140 0.746244800 0.079856410 0.744725190 0.496341840 0.079838270 0.494688190 0.746311760 0.079890540 0.994848010 0.496424680 0.079940820 0.494645490 0.996352160 0.079842900 0.244577390 0.246602280 0.079932460 0.244662000 0.996393650 0.079811930 0.994778300 0.246543440 0.079964410 0.494538930 0.496371310 0.079890800 0.244596200 0.746226730 0.079882070 0.244497730 0.496426190 0.079980330 0.994805270 0.746068660 0.079878920 0.744652870 0.246383840 0.079844640 0.744758150 0.996259090 0.079850800 0.494481660 0.246492320 0.079927460 0.994794510 0.996103350 0.079885050 0.328129370 0.329308070 0.157694760 0.078536630 0.578965120 0.157624890 0.078797550 0.329387770 0.157683710 0.828280810 0.578787060 0.157178260 0.578519780 0.079301610 0.157253980 0.578368220 0.828929870 0.157285890 0.328303960 0.078927370 0.157266220 0.828257800 0.829204320 0.157118660 0.578442680 0.578591520 0.157357480 0.578513910 0.329050860 0.157139100 0.328294080 0.579018260 0.157659110 0.828368370 0.328852220 0.157260910 0.328176160 0.829142800 0.157261950 0.077981580 0.079187350 0.157159940 0.078413510 0.828665630 0.157486050 0.828143370 0.079378650 0.157295830 0.414715930 0.410082260 0.236595570 0.412851060 0.160049360 0.236341020 0.161494930 0.410523630 0.236950910 0.662309640 0.161480170 0.237140730 0.161523900 0.663493530 0.236489770 0.911040600 0.912517410 0.236469010 0.909623530 0.662651550 0.236024840 0.661735300 0.911585500 0.236536610 0.162165990 0.160418860 0.236379000 0.911201480 0.411394920 0.236466340 0.912187520 0.161424470 0.236625470 0.662588330 0.411200240 0.237154960 0.412261780 0.911157750 0.236579750 0.413037760 0.662068500 0.236790820 0.162322700 0.912071750 0.236469790 0.661855900 0.661553470 0.236676580 0.564364630 0.347480790 0.319712130 0.441300540 0.569324920 0.308442380 0.253947890 0.493537510 0.324792240 0.118327700 0.627828260 0.323449800 0.426716240 0.510214680 0.335544450 0.156438910 0.531671370 0.314191840 0.620432600 0.375985240 0.376685930 0.295597900 0.521629010 0.388415950 0.456657930 0.459644540 0.391614040 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) 0.66132289 0.66309287 0.00129441 0.41130601 0.91306513 0.00122478 0.41133658 0.66302707 0.00133469 0.16124730 0.91311788 0.00131335 0.91134860 0.41301336 0.00132534 0.91129897 0.16303384 0.00133091 0.66135500 0.41304439 0.00131274 0.16123128 0.16308106 0.00129623 0.91134241 0.91305753 0.00141560 0.91136456 0.66310568 0.00138078 0.66135367 0.91306544 0.00132716 0.16119089 0.66312302 0.00139527 0.66139279 0.16298307 0.00133252 0.41132584 0.41305749 0.00133799 0.41136221 0.16310071 0.00133430 0.16126973 0.41311661 0.00134086 0.74483714 0.74624480 0.07985641 0.74472519 0.49634184 0.07983827 0.49468819 0.74631176 0.07989054 0.99484801 0.49642468 0.07994082 0.49464549 0.99635216 0.07984290 0.24457739 0.24660228 0.07993246 0.24466200 0.99639365 0.07981193 0.99477830 0.24654344 0.07996441 0.49453893 0.49637131 0.07989080 0.24459620 0.74622673 0.07988207 0.24449773 0.49642619 0.07998033 0.99480527 0.74606866 0.07987892 0.74465287 0.24638384 0.07984464 0.74475815 0.99625909 0.07985080 0.49448166 0.24649232 0.07992746 0.99479451 0.99610335 0.07988505 0.32812937 0.32930807 0.15769476 0.07853663 0.57896512 0.15762489 0.07879755 0.32938777 0.15768371 0.82828081 0.57878706 0.15717826 0.57851978 0.07930161 0.15725398 0.57836822 0.82892987 0.15728589 0.32830396 0.07892737 0.15726622 0.82825780 0.82920432 0.15711866 0.57844268 0.57859152 0.15735748 0.57851391 0.32905086 0.15713910 0.32829408 0.57901826 0.15765911 0.82836837 0.32885222 0.15726091 0.32817616 0.82914280 0.15726195 0.07798158 0.07918735 0.15715994 0.07841351 0.82866563 0.15748605 0.82814337 0.07937865 0.15729583 0.41471593 0.41008226 0.23659557 0.41285106 0.16004936 0.23634102 0.16149493 0.41052363 0.23695091 0.66230964 0.16148017 0.23714073 0.16152390 0.66349353 0.23648977 0.91104060 0.91251741 0.23646901 0.90962353 0.66265155 0.23602484 0.66173530 0.91158550 0.23653661 0.16216599 0.16041886 0.23637900 0.91120148 0.41139492 0.23646634 0.91218752 0.16142447 0.23662547 0.66258833 0.41120024 0.23715496 0.41226178 0.91115775 0.23657975 0.41303776 0.66206850 0.23679082 0.16232270 0.91207175 0.23646979 0.66185590 0.66155347 0.23667658 0.56436463 0.34748079 0.31971213 0.44130054 0.56932492 0.30844238 0.25394789 0.49353751 0.32479224 0.11832770 0.62782826 0.32344980 0.42671624 0.51021468 0.33554445 0.15643891 0.53167137 0.31419184 0.62043260 0.37598524 0.37668593 0.29559790 0.52162901 0.38841595 0.45665793 0.45964454 0.39161404 position of ions in cartesian coordinates (Angst): 11.00784181 6.36671035 0.03760573 9.62163843 8.76682812 0.03558281 8.23590406 6.36607857 0.03877596 6.84955516 8.76733460 0.03815599 12.39354856 3.96556283 0.03850432 11.00724954 1.56537536 0.03866615 9.62206676 3.96586076 0.03813826 2.69158651 1.56582874 0.03765861 15.16544941 8.76675515 0.04112659 13.78009959 6.36683335 0.04011499 12.39389332 8.76683109 0.03855720 5.46309593 6.36699984 0.04053596 8.23628350 1.56488789 0.03871292 6.85009131 3.96598654 0.03887184 5.46487182 1.56601741 0.03876463 4.07807218 3.96655418 0.03895522 12.39470438 7.16509664 2.32002131 11.00813883 4.76564426 2.31949430 9.62169940 7.16573956 2.32101287 13.78168451 4.76643965 2.32247362 11.00731226 9.56651157 2.31962881 4.07863206 2.36776078 2.32223075 8.23600053 9.56690994 2.31872906 12.39570767 2.36719582 2.32315897 8.23451237 4.76592722 2.32102042 6.84848339 7.16492314 2.32076679 5.46263505 4.76645415 2.32362148 15.16509939 7.16340543 2.32067528 9.62170754 2.36566342 2.31967936 13.77977015 9.56561796 2.31985833 6.84868593 2.36670499 2.32208548 16.55103471 9.56412261 2.32085337 5.46343978 3.16186343 4.58141311 4.08019145 5.55895470 4.57938322 2.69956487 3.16262868 4.58109208 12.39154245 5.55724505 4.56640754 6.85359487 0.76141730 4.56860739 11.00744075 7.95900035 4.56953445 4.07740274 0.75782402 4.56896299 13.77946271 7.96163549 4.56467601 9.62052834 5.55536756 4.57161431 8.23800208 3.15939382 4.56526985 6.84952167 5.55946492 4.58037739 11.00701212 3.15748657 4.56880872 8.23476699 7.96104481 4.56883894 1.30354496 0.76032023 4.56587530 5.46302853 7.95646324 4.57534958 9.62157349 0.76215700 4.56982323 6.87118386 3.93741976 6.87367193 5.46446354 1.53671976 6.86627664 4.06619490 3.94165759 6.88399542 8.23811727 1.55045774 6.88951015 5.46884188 6.37055731 6.87059819 15.15910914 8.76156916 6.86999506 13.75827952 6.36247300 6.85709085 12.38992044 8.75262140 6.87195900 2.68719177 1.54026753 6.86738005 12.38294572 3.95002332 6.86991749 11.00817934 1.54992293 6.87454060 9.62551761 3.94815409 6.88992356 9.62166149 8.74851434 6.87321233 8.24945109 6.35687483 6.87934442 6.85567884 8.75729014 6.87001772 11.00521766 6.35192975 6.87602547 8.18329582 3.33634947 9.28840846 8.04867835 5.46639397 8.96099505 5.55139477 4.73871839 9.43599791 4.79222136 6.02811592 9.39699679 7.55930907 4.89884484 9.74837555 4.68171566 5.10486203 9.12803073 8.96292872 3.61003598 10.94363477 6.16888803 5.00843995 11.28442014 7.61093656 4.41329380 11.37733236 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231 k-point 2 : 0.3333-0.0000 0.0000 plane waves: 56149 k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149 k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149 k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196 maximum and minimum number of plane-waves per node : 3542 3485 maximum number of plane-waves: 56231 maximum index in each direction: IXMAX= 18 IYMAX= 18 IZMAX= 47 IXMIN= -18 IYMIN= -18 IZMIN= -47 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 80 to avoid them WARNING: aliasing errors must be expected set NGY to 80 to avoid them NGZ is ok and might be reduce to 192 parallel 3D FFT for wavefunctions: minimum data exchange during FFTs selected (reduces bandwidth) parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 37 NGY = 37 NGZ = 95 (NGX =144 NGY =144 NGZ =384) gives a total of 130055 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 674.0000000 magnetization 73.0000000 keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for augmentation-charges 4637 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.122 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8984 total energy-change (2. order) : 0.4224881E+04 (-0.2537541E+05) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 234, dipolmoment 0.000000 0.000000 -0.000353 electrons x Angstroem Tr[quadrupol] -14391.296128 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.009698 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66199010 Ewald energy TEWEN = 354252.11247248 -Hartree energ DENC = -404756.40741717 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.41988695 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00166729 eigenvalues EBANDS = 2488.29329310 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4224.88111518 eV energy without entropy = 4224.88278247 energy(sigma->0) = 4224.88167094 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10976 total energy-change (2. order) :-0.4322549E+04 (-0.3916514E+04) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 234, dipolmoment 0.000000 0.000000 -0.000353 electrons x Angstroem Tr[quadrupol] -14391.296128 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.009698 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66199010 Ewald energy TEWEN = 354252.11247248 -Hartree energ DENC = -404756.40741717 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.41988695 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00078941 eigenvalues EBANDS = -1834.25783084 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -97.66755206 eV energy without entropy = -97.66834147 energy(sigma->0) = -97.66781520 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10232 total energy-change (2. order) :-0.3260208E+03 (-0.3033822E+03) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 234, dipolmoment 0.000000 0.000000 -0.000353 electrons x Angstroem Tr[quadrupol] -14391.296128 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.009698 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66199010 Ewald energy TEWEN = 354252.11247248 -Hartree energ DENC = -404756.40741717 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.41988695 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.02285874 eigenvalues EBANDS = -2160.30070283 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -423.68835471 eV energy without entropy = -423.71121346 energy(sigma->0) = -423.69597429 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10664 total energy-change (2. order) :-0.8863738E+01 (-0.8752115E+01) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 234, dipolmoment 0.000000 0.000000 -0.000353 electrons x Angstroem Tr[quadrupol] -14391.296128 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.009698 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66199010 Ewald energy TEWEN = 354252.11247248 -Hartree energ DENC = -404756.40741717 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.41988695 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.02436565 eigenvalues EBANDS = -2169.16594811 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -432.55209308 eV energy without entropy = -432.57645874 energy(sigma->0) = -432.56021497 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11016 total energy-change (2. order) :-0.3015715E+00 (-0.3008418E+00) number of electron 674.0000007 magnetization 69.9201122 augmentation part 187.8761498 magnetization 52.9922651 DIPCOR: dipole corrections for dipol direction 3 min pos 234, dipolmoment 0.000000 0.000000 -0.000353 electrons x Angstroem Tr[quadrupol] -14391.296128 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.009698 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98201E+01 rms(broyden)= 0.98197E+01 rms(prec ) = 0.99129E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66199010 Ewald energy TEWEN = 354252.11247248 -Hartree energ DENC = -404756.40741717 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.41988695 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.02433146 eigenvalues EBANDS = -2169.46748540 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -432.85366456 eV energy without entropy = -432.87799603 energy(sigma->0) = -432.86177505 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9652 total energy-change (2. order) : 0.1537390E+02 (-0.1039299E+02) number of electron 674.0000008 magnetization 68.3620223 augmentation part 201.2099993 magnetization 53.4075869 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 1.762825 electrons x Angstroem Tr[quadrupol] -14373.830800 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.090913 eV added-field ion interaction 9.368510 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89231E+01 rms(broyden)= 0.89218E+01 rms(prec ) = 0.10393E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6348 0.6348 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.92988940 Ewald energy TEWEN = 354252.11247248 -Hartree energ DENC = -403792.98310942 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.82540061 PAW double counting = 51860.44668261 -50153.16930381 entropy T*S EENTRO = -0.00435910 eigenvalues EBANDS = -3039.58806694 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.47976087 eV energy without entropy = -417.47540177 energy(sigma->0) = -417.47830784 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11408 total energy-change (2. order) :-0.4456967E+03 (-0.4112809E+02) number of electron 674.0000007 magnetization 67.1637891 augmentation part 182.0084181 magnetization 51.2175120 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -7.366335 electrons x Angstroem Tr[quadrupol] -14388.575111 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.587492 eV added-field ion interaction -236.954470 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16028E+02 rms(broyden)= 0.16027E+02 rms(prec ) = 0.21959E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4107 0.7393 0.0821 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1115.11033067 Ewald energy TEWEN = 354252.11247248 -Hartree energ DENC = -404595.74527178 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.55327134 PAW double counting = 53944.92912407 -52253.01885304 entropy T*S EENTRO = -0.00575795 eigenvalues EBANDS = -2412.06240296 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -863.17645386 eV energy without entropy = -863.17069591 energy(sigma->0) = -863.17453454 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10024 total energy-change (2. order) : 0.3840594E+03 (-0.8253868E+01) number of electron 674.0000007 magnetization 63.4451973 augmentation part 193.4715726 magnetization 51.4370862 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -1.123286 electrons x Angstroem Tr[quadrupol] -14397.101932 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.036914 eV added-field ion interaction -29.430016 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90383E+01 rms(broyden)= 0.90380E+01 rms(prec ) = 0.10245E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5183 1.1512 0.2635 0.1401 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1324.18536275 Ewald energy TEWEN = 354252.11247248 -Hartree energ DENC = -404642.20678138 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.40500027 PAW double counting = 55406.07345664 -53732.84166268 entropy T*S EENTRO = -0.00084548 eigenvalues EBANDS = -2170.79470394 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -479.11706803 eV energy without entropy = -479.11622255 energy(sigma->0) = -479.11678620 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10384 total energy-change (2. order) :-0.5656893E+02 (-0.8062100E+01) number of electron 674.0000008 magnetization 59.6538216 augmentation part 196.8307340 magnetization 45.8609347 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -3.464325 electrons x Angstroem Tr[quadrupol] -14378.532363 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.351112 eV added-field ion interaction -121.773979 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10169E+02 rms(broyden)= 0.10169E+02 rms(prec ) = 0.14181E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7159 1.9365 0.5566 0.2666 0.1038 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1231.52720129 Ewald energy TEWEN = 354252.11247248 -Hartree energ DENC = -404040.08831743 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.88787938 PAW double counting = 59183.89469883 -57549.08674836 entropy T*S EENTRO = 0.00670328 eigenvalues EBANDS = -2706.89052564 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -535.68600286 eV energy without entropy = -535.69270614 energy(sigma->0) = -535.68823728 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10459 total energy-change (2. order) : 0.1488140E+03 (-0.4598278E+01) number of electron 674.0000008 magnetization 58.0672010 augmentation part 198.3901702 magnetization 44.1489307 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -3.887675 electrons x Angstroem Tr[quadrupol] -14421.092836 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.442169 eV added-field ion interaction -159.853877 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47930E+01 rms(broyden)= 0.47929E+01 rms(prec ) = 0.65322E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6720 1.8634 0.5717 0.5717 0.2474 0.1057 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1193.35624675 Ewald energy TEWEN = 354252.11247248 -Hartree energ DENC = -404978.51277787 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 381.53010790 PAW double counting = 62261.44112984 -60641.99743830 entropy T*S EENTRO = -0.02053373 eigenvalues EBANDS = -1573.73185994 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.87201957 eV energy without entropy = -386.85148584 energy(sigma->0) = -386.86517499 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10313 total energy-change (2. order) : 0.1684459E+02 (-0.1910656E+01) number of electron 674.0000008 magnetization 56.9798311 augmentation part 199.5177514 magnetization 39.0805697 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -3.302440 electrons x Angstroem Tr[quadrupol] -14422.271146 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.319065 eV added-field ion interaction -145.643422 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30813E+01 rms(broyden)= 0.30810E+01 rms(prec ) = 0.35047E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6598 1.8060 0.7327 0.7327 0.1055 0.2381 0.3436 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1207.68980631 Ewald energy TEWEN = 354252.11247248 -Hartree energ DENC = -404954.33917116 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 380.63986148 PAW double counting = 62116.25924051 -60493.15080518 entropy T*S EENTRO = -0.00731197 eigenvalues EBANDS = -1598.18215333 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -370.02742755 eV energy without entropy = -370.02011558 energy(sigma->0) = -370.02499023 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10401 total energy-change (2. order) : 0.6853558E+01 (-0.1041486E+01) number of electron 674.0000008 magnetization 55.8603903 augmentation part 201.1555115 magnetization 39.8809537 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -1.424423 electrons x Angstroem Tr[quadrupol] -14414.147620 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.059359 eV added-field ion interaction -58.569586 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21733E+01 rms(broyden)= 0.21725E+01 rms(prec ) = 0.24957E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6330 1.9800 0.6668 0.6668 0.1054 0.2579 0.3892 0.3650 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1295.02334762 Ewald energy TEWEN = 354252.11247248 -Hartree energ DENC = -404684.38742313 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.78167570 PAW double counting = 61875.87314206 -60254.47806078 entropy T*S EENTRO = -0.01425718 eigenvalues EBANDS = -1943.03539955 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -363.17386947 eV energy without entropy = -363.15961229 energy(sigma->0) = -363.16911707 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10319 total energy-change (2. order) :-0.6396531E+00 (-0.4133935E+00) number of electron 674.0000008 magnetization 55.0574882 augmentation part 201.0820974 magnetization 38.9097664 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.953271 electrons x Angstroem Tr[quadrupol] -14409.969372 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.026585 eV added-field ion interaction -39.196694 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15901E+01 rms(broyden)= 0.15900E+01 rms(prec ) = 0.17078E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6170 1.9900 0.6701 0.6701 0.4666 0.4666 0.1054 0.2465 0.3207 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1314.42901306 Ewald energy TEWEN = 354252.11247248 -Hartree energ DENC = -404606.30878592 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.98886779 PAW double counting = 62097.70421788 -60479.26284082 entropy T*S EENTRO = -0.01202684 eigenvalues EBANDS = -2035.41507352 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -363.81352258 eV energy without entropy = -363.80149574 energy(sigma->0) = -363.80951363 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10234 total energy-change (2. order) :-0.1876304E+01 (-0.1464010E+00) number of electron 674.0000008 magnetization 54.2139821 augmentation part 200.9101423 magnetization 38.2198876 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.754671 electrons x Angstroem Tr[quadrupol] -14407.453664 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016662 eV added-field ion interaction -33.282309 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14831E+01 rms(broyden)= 0.14831E+01 rms(prec ) = 0.16174E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6105 1.9618 0.7313 0.7313 0.5608 0.5608 0.1054 0.3179 0.2624 0.2624 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1320.35332153 Ewald energy TEWEN = 354252.11247248 -Hartree energ DENC = -404567.15883179 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.39143021 PAW double counting = 61994.08010100 -60374.99225682 entropy T*S EENTRO = -0.01234032 eigenvalues EBANDS = -2081.41435650 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -365.68982689 eV energy without entropy = -365.67748657 energy(sigma->0) = -365.68571345 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10253 total energy-change (2. order) :-0.2337120E+01 (-0.8848899E-01) number of electron 674.0000008 magnetization 50.3081107 augmentation part 200.7844684 magnetization 34.0404348 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.544941 electrons x Angstroem Tr[quadrupol] -14405.160852 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008688 eV added-field ion interaction -20.781040 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13543E+01 rms(broyden)= 0.13543E+01 rms(prec ) = 0.15297E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6917 1.8827 1.0990 1.0990 0.7154 0.7154 0.5085 0.1054 0.3395 0.2506 0.2012 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.86256522 Ewald energy TEWEN = 354252.11247248 -Hartree energ DENC = -404519.89770213 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.62666519 PAW double counting = 61812.16515655 -60191.94043815 entropy T*S EENTRO = -0.00306169 eigenvalues EBANDS = -2142.90323718 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -368.02694640 eV energy without entropy = -368.02388471 energy(sigma->0) = -368.02592584 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12742 total energy-change (2. order) :-0.1115275E+02 (-0.4445898E+00) number of electron 674.0000008 magnetization 47.3934376 augmentation part 200.5423847 magnetization 32.0016044 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.482376 electrons x Angstroem Tr[quadrupol] -14393.380351 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006807 eV added-field ion interaction 32.787530 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10957E+01 rms(broyden)= 0.10955E+01 rms(prec ) = 0.11739E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6874 1.7817 1.1176 1.1176 0.8981 0.7296 0.7296 0.1054 0.3150 0.3150 0.2496 0.2020 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1386.43301488 Ewald energy TEWEN = 354252.11247248 -Hartree energ DENC = -404277.97357423 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.88029385 PAW double counting = 61482.48971134 -59862.50251155 entropy T*S EENTRO = -0.00364480 eigenvalues EBANDS = -2440.56609620 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.17970092 eV energy without entropy = -379.17605612 energy(sigma->0) = -379.17848599 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11640 total energy-change (2. order) :-0.4143523E+01 (-0.2134718E+00) number of electron 674.0000008 magnetization 46.7969685 augmentation part 200.8124189 magnetization 32.6666832 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 1.020519 electrons x Angstroem Tr[quadrupol] -14386.881903 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.030468 eV added-field ion interaction 75.455231 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12742E+01 rms(broyden)= 0.12729E+01 rms(prec ) = 0.13631E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6569 1.6715 1.1554 1.1554 1.0695 0.7245 0.7245 0.1054 0.3156 0.3156 0.2459 0.1999 0.1999 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1429.07705526 Ewald energy TEWEN = 354252.11247248 -Hartree energ DENC = -404131.76154928 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.44810060 PAW double counting = 61370.20051691 -59751.08969581 entropy T*S EENTRO = -0.00536953 eigenvalues EBANDS = -2630.25538769 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.32322374 eV energy without entropy = -383.31785422 energy(sigma->0) = -383.32143390 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10039 total energy-change (2. order) : 0.6640518E+00 (-0.2489414E-01) number of electron 674.0000008 magnetization 45.1195616 augmentation part 200.4826420 magnetization 30.9058780 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.946483 electrons x Angstroem Tr[quadrupol] -14387.181134 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.026208 eV added-field ion interaction 72.805123 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91227E+00 rms(broyden)= 0.91150E+00 rms(prec ) = 0.97986E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6573 1.4727 1.4727 1.4249 0.7750 0.7750 0.8380 0.1054 0.3349 0.3349 0.3349 0.2474 0.2311 0.1984 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1426.43120787 Ewald energy TEWEN = 354252.11247248 -Hartree energ DENC = -404140.22277683 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.88025493 PAW double counting = 61328.78200552 -59709.20723302 entropy T*S EENTRO = -0.01103223 eigenvalues EBANDS = -2619.37470397 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.65917193 eV energy without entropy = -382.64813970 energy(sigma->0) = -382.65549452 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11320 total energy-change (2. order) :-0.3794321E+01 (-0.6280296E-01) number of electron 674.0000008 magnetization 43.9634241 augmentation part 200.7650666 magnetization 30.6402812 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 1.104322 electrons x Angstroem Tr[quadrupol] -14384.308378 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.035678 eV added-field ion interaction 78.356626 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12594E+01 rms(broyden)= 0.12582E+01 rms(prec ) = 0.13944E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6719 1.6499 1.6499 1.2147 0.8425 0.8425 0.8639 0.4994 0.4994 0.1054 0.3405 0.2643 0.2466 0.2011 0.1870 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1431.97324038 Ewald energy TEWEN = 354252.11247248 -Hartree energ DENC = -404091.46838538 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.53801546 PAW double counting = 61243.31525211 -59623.33873393 entropy T*S EENTRO = -0.01270665 eigenvalues EBANDS = -2675.52328049 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.45349271 eV energy without entropy = -386.44078606 energy(sigma->0) = -386.44925716 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11053 total energy-change (2. order) :-0.4760305E+00 (-0.3709000E-01) number of electron 674.0000008 magnetization 41.3915027 augmentation part 200.4487266 magnetization 28.4672380 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 1.035405 electrons x Angstroem Tr[quadrupol] -14384.269970 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.031364 eV added-field ion interaction 70.377377 eV (added to PSCEN) Broyden mixing: rms(total) = 0.96450E+00 rms(broyden)= 0.96371E+00 rms(prec ) = 0.10975E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7139 2.0041 2.0041 1.0252 1.0252 0.8994 0.8994 0.6177 0.6177 0.1054 0.3202 0.3202 0.2498 0.2498 0.2019 0.1687 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1423.99830596 Ewald energy TEWEN = 354252.11247248 -Hartree energ DENC = -404106.18943392 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.34734590 PAW double counting = 61180.65672561 -59559.70727603 entropy T*S EENTRO = -0.00775244 eigenvalues EBANDS = -2654.09054405 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.92952317 eV energy without entropy = -386.92177073 energy(sigma->0) = -386.92693902 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12271 total energy-change (2. order) :-0.3934128E+01 (-0.9127336E-01) number of electron 674.0000008 magnetization 40.5194712 augmentation part 200.5517579 magnetization 29.2305284 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 1.036560 electrons x Angstroem Tr[quadrupol] -14384.224824 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.031434 eV added-field ion interaction 70.455869 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10663E+01 rms(broyden)= 0.10652E+01 rms(prec ) = 0.11802E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6834 1.9159 1.9159 1.0663 1.0663 0.9628 0.9628 0.6440 0.6440 0.3260 0.3260 0.1054 0.2523 0.2523 0.2020 0.1701 0.1230 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1424.07672787 Ewald energy TEWEN = 354252.11247248 -Hartree energ DENC = -404112.56674203 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.60690365 PAW double counting = 61053.96372985 -59431.42906447 entropy T*S EENTRO = -0.01381425 eigenvalues EBANDS = -2650.56449717 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.86365076 eV energy without entropy = -390.84983651 energy(sigma->0) = -390.85904601 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10494 total energy-change (2. order) :-0.1049397E+00 (-0.1233842E-01) number of electron 674.0000008 magnetization 37.6639810 augmentation part 200.3787127 magnetization 26.0189055 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.986515 electrons x Angstroem Tr[quadrupol] -14385.161206 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.028472 eV added-field ion interaction 67.054276 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74168E+00 rms(broyden)= 0.74121E+00 rms(prec ) = 0.80784E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7113 2.2078 2.2078 1.2256 1.2256 0.7733 0.7733 0.7232 0.7232 0.3698 0.3698 0.1054 0.3239 0.2685 0.2470 0.2016 0.1921 0.1539 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1420.67809620 Ewald energy TEWEN = 354252.11247248 -Hartree energ DENC = -404134.52144889 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.35637587 PAW double counting = 61041.14255905 -59418.18690254 entropy T*S EENTRO = -0.01725533 eigenvalues EBANDS = -2625.48312065 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.96859049 eV energy without entropy = -390.95133516 energy(sigma->0) = -390.96283872 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12771 total energy-change (2. order) :-0.3704730E+01 (-0.8241035E-01) number of electron 674.0000008 magnetization 36.1582779 augmentation part 200.5124763 magnetization 26.0604731 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 1.065755 electrons x Angstroem Tr[quadrupol] -14384.550362 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.033229 eV added-field ion interaction 62.900784 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89752E+00 rms(broyden)= 0.89694E+00 rms(prec ) = 0.96963E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7422 2.5335 2.0075 1.4452 1.4452 0.8345 0.8345 0.7284 0.7284 0.6185 0.4295 0.1054 0.3405 0.2863 0.2467 0.2302 0.2024 0.1871 0.1554 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1416.51984724 Ewald energy TEWEN = 354252.11247248 -Hartree energ DENC = -404131.39351531 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.69182641 PAW double counting = 60985.06119854 -59361.68024499 entropy T*S EENTRO = -0.01293573 eigenvalues EBANDS = -2625.92260226 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.67332032 eV energy without entropy = -394.66038459 energy(sigma->0) = -394.66900841 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11476 total energy-change (2. order) :-0.9405949E+00 (-0.2055373E-01) number of electron 674.0000008 magnetization 32.8607888 augmentation part 200.3801377 magnetization 22.5643177 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 1.074242 electrons x Angstroem Tr[quadrupol] -14384.890770 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.033761 eV added-field ion interaction 60.196576 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66839E+00 rms(broyden)= 0.66765E+00 rms(prec ) = 0.71933E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8145 3.6884 1.9674 1.6105 1.6105 0.9394 0.9394 0.7468 0.7468 0.5851 0.5851 0.3380 0.3380 0.1054 0.2705 0.2488 0.2058 0.1966 0.1966 0.1554 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1413.81510814 Ewald energy TEWEN = 354252.11247248 -Hartree energ DENC = -404136.94363551 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.79528687 PAW double counting = 61050.31931506 -59427.80033224 entropy T*S EENTRO = -0.01186813 eigenvalues EBANDS = -2616.85089517 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -395.61391520 eV energy without entropy = -395.60204707 energy(sigma->0) = -395.60995916 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12977 total energy-change (2. order) :-0.3543925E+01 (-0.8516157E-01) number of electron 674.0000008 magnetization 29.3600292 augmentation part 200.2494760 magnetization 19.6829675 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.997649 electrons x Angstroem Tr[quadrupol] -14384.863567 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.029118 eV added-field ion interaction 55.904550 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60573E+00 rms(broyden)= 0.60531E+00 rms(prec ) = 0.65005E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8465 4.6107 2.0079 1.5476 1.5476 1.0241 1.0241 0.7491 0.7491 0.5885 0.5885 0.3899 0.3899 0.1054 0.3309 0.2706 0.2491 0.2037 0.1983 0.1983 0.1558 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1409.52772445 Ewald energy TEWEN = 354252.11247248 -Hartree energ DENC = -404133.98402531 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.97617025 PAW double counting = 61056.27269723 -59434.08054261 entropy T*S EENTRO = -0.01472209 eigenvalues EBANDS = -2615.91824814 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.15784043 eV energy without entropy = -399.14311834 energy(sigma->0) = -399.15293307 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13138 total energy-change (2. order) :-0.3292281E+01 (-0.8482545E-01) number of electron 674.0000008 magnetization 28.1550781 augmentation part 200.0882032 magnetization 19.5670381 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.821032 electrons x Angstroem Tr[quadrupol] -14385.830180 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.019721 eV added-field ion interaction 41.108282 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52196E+00 rms(broyden)= 0.52166E+00 rms(prec ) = 0.54147E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8244 4.6755 1.9939 1.5769 1.5769 1.0103 1.0103 0.7264 0.7264 0.5512 0.5512 0.5455 0.3898 0.1054 0.3353 0.2809 0.2535 0.2453 0.2088 0.1967 0.1967 0.1556 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1394.74085338 Ewald energy TEWEN = 354252.11247248 -Hartree energ DENC = -404157.21107538 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.22544166 PAW double counting = 61009.87906989 -59387.09053429 entropy T*S EENTRO = -0.02119763 eigenvalues EBANDS = -2579.03578443 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.45012100 eV energy without entropy = -402.42892337 energy(sigma->0) = -402.44305512 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11256 total energy-change (2. order) :-0.1398878E+01 (-0.1420554E-01) number of electron 674.0000008 magnetization 27.2115508 augmentation part 200.0628000 magnetization 19.0941163 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.809584 electrons x Angstroem Tr[quadrupol] -14385.415419 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.019175 eV added-field ion interaction 30.873085 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51175E+00 rms(broyden)= 0.51167E+00 rms(prec ) = 0.52929E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8106 4.7210 1.9960 1.6202 1.6202 0.9961 0.9961 0.6792 0.6792 0.6043 0.6043 0.5635 0.4402 0.1054 0.3177 0.3063 0.3063 0.2726 0.2497 0.2031 0.1979 0.1979 0.1557 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1384.50620281 Ewald energy TEWEN = 354252.11247248 -Hartree energ DENC = -404154.36162657 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.03988046 PAW double counting = 61001.91630607 -59379.20670887 entropy T*S EENTRO = -0.02569787 eigenvalues EBANDS = -2571.78046048 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.84899866 eV energy without entropy = -403.82330079 energy(sigma->0) = -403.84043270 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11060 total energy-change (2. order) :-0.8010438E+00 (-0.9470156E-02) number of electron 674.0000008 magnetization 23.9305456 augmentation part 200.0615827 magnetization 16.2351561 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.800102 electrons x Angstroem Tr[quadrupol] -14385.446980 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018728 eV added-field ion interaction 28.124262 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52260E+00 rms(broyden)= 0.52257E+00 rms(prec ) = 0.54349E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8485 5.1668 2.0117 1.7209 1.7209 1.0223 1.0223 0.8524 0.8524 0.7104 0.7104 0.5425 0.5425 0.3688 0.3688 0.1054 0.3229 0.2706 0.2492 0.1557 0.2015 0.2015 0.1998 0.1955 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1381.75782609 Ewald energy TEWEN = 354252.11247248 -Hartree energ DENC = -404150.18659041 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.38524907 PAW double counting = 61000.97158668 -59378.40102199 entropy T*S EENTRO = -0.03046270 eigenvalues EBANDS = -2573.20973496 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.65004243 eV energy without entropy = -404.61957973 energy(sigma->0) = -404.63988820 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13502 total energy-change (2. order) :-0.2132216E+01 (-0.5138438E-01) number of electron 674.0000008 magnetization 20.5699080 augmentation part 200.0490918 magnetization 14.4202552 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.710619 electrons x Angstroem Tr[quadrupol] -14387.975652 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014773 eV added-field ion interaction 52.541845 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55228E+00 rms(broyden)= 0.55223E+00 rms(prec ) = 0.57164E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8528 5.5259 2.0046 1.7599 1.7599 1.0851 1.0851 0.9106 0.9106 0.7219 0.7219 0.5342 0.5342 0.3987 0.3987 0.3290 0.1054 0.2734 0.2493 0.2313 0.2080 0.1971 0.1971 0.1557 0.1701 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1406.17936381 Ewald energy TEWEN = 354252.11247248 -Hartree energ DENC = -404155.18270589 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.53078576 PAW double counting = 60986.65886724 -59364.10853820 entropy T*S EENTRO = -0.03522177 eigenvalues EBANDS = -2592.88791522 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.78225849 eV energy without entropy = -406.74703672 energy(sigma->0) = -406.77051790 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12859 total energy-change (2. order) :-0.1141209E+01 (-0.3295844E-01) number of electron 674.0000008 magnetization 21.5576617 augmentation part 200.0219790 magnetization 17.0349216 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 0.624656 electrons x Angstroem Tr[quadrupol] -14389.404219 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011415 eV added-field ion interaction 55.504610 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55515E+00 rms(broyden)= 0.55513E+00 rms(prec ) = 0.56672E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8579 5.5501 2.0583 1.7283 1.7283 1.1519 1.1519 0.7979 0.8715 0.8715 0.7351 0.7351 0.5749 0.5749 0.3817 0.3817 0.1054 0.3312 0.2750 0.2491 0.2581 0.2047 0.1978 0.1978 0.1557 0.1793 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1409.14548751 Ewald energy TEWEN = 354252.11247248 -Hartree energ DENC = -404166.04367675 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.53446676 PAW double counting = 60964.89644968 -59342.19077477 entropy T*S EENTRO = -0.02750606 eigenvalues EBANDS = -2585.30102007 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.92346792 eV energy without entropy = -407.89596186 energy(sigma->0) = -407.91429923 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10315 total energy-change (2. order) : 0.1602228E+00 (-0.2248437E-02) number of electron 674.0000008 magnetization 23.6651916 augmentation part 200.0394830 magnetization 18.5006085 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 0.648040 electrons x Angstroem Tr[quadrupol] -14389.612752 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012286 eV added-field ion interaction 63.382964 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53370E+00 rms(broyden)= 0.53370E+00 rms(prec ) = 0.54679E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9244 5.9574 2.1470 2.0661 1.7416 1.7416 1.2501 1.2501 0.9225 0.9225 0.7583 0.7583 0.5966 0.5966 0.4995 0.3531 0.3531 0.1054 0.3091 0.2690 0.2483 0.2538 0.2044 0.1979 0.1979 0.1557 0.1784 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1417.02297073 Ewald energy TEWEN = 354252.11247248 -Hartree energ DENC = -404165.21033700 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.68077666 PAW double counting = 60968.54085509 -59345.83614539 entropy T*S EENTRO = -0.03266064 eigenvalues EBANDS = -2593.99181032 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.76324507 eV energy without entropy = -407.73058443 energy(sigma->0) = -407.75235819 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12170 total energy-change (2. order) : 0.8880362E-01 (-0.9337762E-02) number of electron 674.0000008 magnetization 26.4796864 augmentation part 200.0701585 magnetization 19.8019154 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 0.623410 electrons x Angstroem Tr[quadrupol] -14389.745583 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011370 eV added-field ion interaction 64.694067 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52554E+00 rms(broyden)= 0.52549E+00 rms(prec ) = 0.54431E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9611 6.0822 3.3971 2.0438 1.7649 1.7649 1.3034 1.3034 0.9626 0.9626 0.7624 0.7624 0.6103 0.6103 0.5522 0.1054 0.3562 0.3562 0.3178 0.2698 0.2659 0.2491 0.1557 0.1979 0.1979 0.2046 0.2131 0.1782 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1418.33498988 Ewald energy TEWEN = 354252.11247248 -Hartree energ DENC = -404169.73966826 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.87647982 PAW double counting = 60998.71123629 -59376.09533438 entropy T*S EENTRO = -0.03078311 eigenvalues EBANDS = -2590.79446747 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.67444145 eV energy without entropy = -407.64365833 energy(sigma->0) = -407.66418041 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12386 total energy-change (2. order) : 0.1000331E+00 (-0.1029331E-01) number of electron 674.0000008 magnetization 30.0259950 augmentation part 200.0925755 magnetization 21.6822565 DIPCOR: dipole corrections for dipol direction 3 min pos 279, dipolmoment 0.000000 0.000000 0.598195 electrons x Angstroem Tr[quadrupol] -14389.773388 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010469 eV added-field ion interaction 63.862173 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45520E+00 rms(broyden)= 0.45517E+00 rms(prec ) = 0.46329E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0107 5.8969 5.3613 2.0344 1.7649 1.7649 1.3725 1.3725 0.9961 0.9961 0.7617 0.7617 0.6240 0.6240 0.5730 0.3629 0.3629 0.3558 0.1054 0.3208 0.2712 0.2484 0.2515 0.2046 0.1979 0.1979 0.1557 0.1824 0.1775 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1417.50399671 Ewald energy TEWEN = 354252.11247248 -Hartree energ DENC = -404176.23974324 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.15208071 PAW double counting = 61048.09423358 -59425.64397451 entropy T*S EENTRO = -0.01747895 eigenvalues EBANDS = -2583.48662848 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.57440839 eV energy without entropy = -407.55692945 energy(sigma->0) = -407.56858208 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11856 total energy-change (2. order) : 0.3128268E+00 (-0.8780708E-02) number of electron 674.0000008 magnetization 28.0895200 augmentation part 200.0754045 magnetization 18.5236185 DIPCOR: dipole corrections for dipol direction 3 min pos 280, dipolmoment 0.000000 0.000000 0.581019 electrons x Angstroem Tr[quadrupol] -14389.924028 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009876 eV added-field ion interaction 63.761992 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52538E+00 rms(broyden)= 0.52537E+00 rms(prec ) = 0.53167E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9633 6.3544 4.2352 2.0153 1.8118 1.8118 1.3386 1.3386 0.9913 0.9913 0.7634 0.7634 0.6269 0.6269 0.5930 0.2595 0.3898 0.3589 0.3589 0.1054 0.3168 0.2702 0.2528 0.2482 0.2045 0.1979 0.1979 0.1557 0.1812 0.1774 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1417.40440801 Ewald energy TEWEN = 354252.11247248 -Hartree energ DENC = -404187.43518672 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.75992672 PAW double counting = 61101.01128903 -59478.63947703 entropy T*S EENTRO = -0.01027531 eigenvalues EBANDS = -2572.41537209 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.26158158 eV energy without entropy = -407.25130628 energy(sigma->0) = -407.25815648 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10315 total energy-change (2. order) :-0.5302676E+00 (-0.2393572E-02) number of electron 674.0000008 magnetization 22.3631591 augmentation part 200.0792538 magnetization 13.3522308 DIPCOR: dipole corrections for dipol direction 3 min pos 280, dipolmoment 0.000000 0.000000 0.577484 electrons x Angstroem Tr[quadrupol] -14389.948098 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009756 eV added-field ion interaction 63.374084 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47922E+00 rms(broyden)= 0.47922E+00 rms(prec ) = 0.48465E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0049 8.7795 1.8417 1.8417 2.0224 1.9256 1.9256 1.3077 1.3077 0.9846 0.9846 0.7623 0.7623 0.6445 0.6445 0.5951 0.4560 0.1054 0.3759 0.3490 0.3490 0.3004 0.2690 0.2487 0.2522 0.2044 0.1979 0.1979 0.1557 0.1797 0.1769 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1417.01662043 Ewald energy TEWEN = 354252.11247248 -Hartree energ DENC = -404182.75265326 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.10427937 PAW double counting = 61082.74719125 -59460.38435682 entropy T*S EENTRO = -0.01185264 eigenvalues EBANDS = -2576.57418327 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.79184915 eV energy without entropy = -407.77999650 energy(sigma->0) = -407.78789827 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13584 total energy-change (2. order) :-0.7454563E+00 (-0.2394922E-01) number of electron 674.0000008 magnetization 17.5427061 augmentation part 200.0567611 magnetization 10.8769803 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.398744 electrons x Angstroem Tr[quadrupol] -14389.356447 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004652 eV added-field ion interaction 21.154419 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50083E+00 rms(broyden)= 0.50081E+00 rms(prec ) = 0.52123E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0887 11.2143 2.1291 2.1291 2.0533 1.9470 1.9470 1.3279 1.3279 0.9892 0.9892 0.7648 0.7648 0.6704 0.6704 0.5388 0.5388 0.4507 0.3557 0.3557 0.1054 0.3150 0.2837 0.2682 0.2524 0.2472 0.2044 0.1979 0.1979 0.1557 0.1797 0.1767 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.80205964 Ewald energy TEWEN = 354252.11247248 -Hartree energ DENC = -404184.47943073 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.16569678 PAW double counting = 61045.02126600 -59422.61955592 entropy T*S EENTRO = -0.02947013 eigenvalues EBANDS = -2532.46097692 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.53730549 eV energy without entropy = -408.50783536 energy(sigma->0) = -408.52748211 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13147 total energy-change (2. order) :-0.3979433E+00 (-0.1395618E-01) number of electron 674.0000008 magnetization 12.5119962 augmentation part 199.9968947 magnetization 8.2457535 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.346483 electrons x Angstroem Tr[quadrupol] -14391.279859 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003512 eV added-field ion interaction 26.652108 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56293E+00 rms(broyden)= 0.56291E+00 rms(prec ) = 0.57105E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1414 13.3561 2.2301 2.2301 2.0707 1.9655 1.9655 1.3427 1.3427 0.9980 0.9980 0.7707 0.7707 0.6757 0.6757 0.5560 0.5560 0.5046 0.3573 0.3573 0.1054 0.3174 0.3046 0.2687 0.2526 0.2477 0.1557 0.2045 0.1979 0.1979 0.1914 0.1795 0.1766 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1380.30088840 Ewald energy TEWEN = 354252.11247248 -Hartree energ DENC = -404200.13601526 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.68280549 PAW double counting = 61010.23294165 -59387.56965109 entropy T*S EENTRO = -0.02497687 eigenvalues EBANDS = -2522.48434693 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.93524881 eV energy without entropy = -408.91027195 energy(sigma->0) = -408.92692319 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12543 total energy-change (2. order) :-0.6824913E+00 (-0.1111526E-01) number of electron 674.0000008 magnetization 8.6435650 augmentation part 199.9598998 magnetization 6.3703063 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.272375 electrons x Angstroem Tr[quadrupol] -14392.670809 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002170 eV added-field ion interaction 22.576860 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53719E+00 rms(broyden)= 0.53717E+00 rms(prec ) = 0.55060E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1443 14.3520 2.2527 2.2527 2.0770 1.9642 1.9642 1.3466 1.3466 1.0040 1.0040 0.7713 0.7713 0.6515 0.6515 0.5762 0.5762 0.5204 0.3570 0.3570 0.1054 0.3119 0.3119 0.2682 0.2531 0.2471 0.1979 0.1979 0.2062 0.2033 0.1557 0.1794 0.1765 0.1517 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1376.22698214 Ewald energy TEWEN = 354252.11247248 -Hartree energ DENC = -404212.72738554 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.94498614 PAW double counting = 60976.95309729 -59354.10791368 entropy T*S EENTRO = 0.00414753 eigenvalues EBANDS = -2505.97475981 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.61774014 eV energy without entropy = -409.62188767 energy(sigma->0) = -409.61912265 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11099 total energy-change (2. order) :-0.2817331E+00 (-0.4745710E-02) number of electron 674.0000008 magnetization 8.4577700 augmentation part 199.9700823 magnetization 6.9588040 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.209626 electrons x Angstroem Tr[quadrupol] -14393.399288 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001286 eV added-field ion interaction 17.375658 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40083E+00 rms(broyden)= 0.40083E+00 rms(prec ) = 0.41564E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1125 14.3381 2.2591 2.2591 2.0737 1.9595 1.9595 1.3480 1.3480 1.0047 1.0047 0.7712 0.7712 0.6506 0.6506 0.5715 0.5715 0.5168 0.3566 0.3566 0.3109 0.3109 0.1054 0.2683 0.2529 0.2474 0.2045 0.1979 0.1979 0.1557 0.1847 0.1788 0.1766 0.1312 0.1312 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.02666543 Ewald energy TEWEN = 354252.11247248 -Hartree energ DENC = -404216.14322837 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.60676436 PAW double counting = 60952.94245517 -59330.05537132 entropy T*S EENTRO = 0.01888526 eigenvalues EBANDS = -2497.35874960 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.89947328 eV energy without entropy = -409.91835855 energy(sigma->0) = -409.90576837 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10254 total energy-change (2. order) : 0.9989749E-01 (-0.4623199E-03) number of electron 674.0000008 magnetization 8.1861503 augmentation part 199.9763297 magnetization 6.7187300 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.202296 electrons x Angstroem Tr[quadrupol] -14393.444633 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001197 eV added-field ion interaction 16.768153 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38739E+00 rms(broyden)= 0.38738E+00 rms(prec ) = 0.40391E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1606 14.9021 2.5332 2.5332 1.9920 1.9920 1.9231 1.3701 1.3701 1.0075 1.0075 0.7929 0.7929 0.7720 0.7720 0.7012 0.7012 0.5882 0.5882 0.4909 0.1054 0.3607 0.3607 0.3201 0.3201 0.2741 0.2674 0.2525 0.2477 0.2044 0.1979 0.1979 0.1557 0.1798 0.1766 0.1678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.41924872 Ewald energy TEWEN = 354252.11247248 -Hartree energ DENC = -404216.04029278 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.70286445 PAW double counting = 60955.07132178 -59332.21868850 entropy T*S EENTRO = 0.01873118 eigenvalues EBANDS = -2496.81586643 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.79957579 eV energy without entropy = -409.81830696 energy(sigma->0) = -409.80581951 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12060 total energy-change (2. order) :-0.1195355E+00 (-0.2170937E-02) number of electron 674.0000008 magnetization 4.2316055 augmentation part 200.0075094 magnetization 2.9019785 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.179942 electrons x Angstroem Tr[quadrupol] -14393.554035 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000947 eV added-field ion interaction 14.915183 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36061E+00 rms(broyden)= 0.36061E+00 rms(prec ) = 0.38021E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2628 18.8674 2.3346 2.3346 2.2501 2.2501 1.6501 1.4564 1.4564 1.0808 1.0808 0.9008 0.9008 0.7782 0.7782 0.7376 0.7376 0.6007 0.6007 0.5225 0.1054 0.3743 0.3743 0.3375 0.3375 0.3009 0.2699 0.2631 0.2531 0.2475 0.2044 0.1979 0.1979 0.1557 0.1798 0.1766 0.1676 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.56652794 Ewald energy TEWEN = 354252.11247248 -Hartree energ DENC = -404211.76234370 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.49100646 PAW double counting = 60987.25156352 -59364.85153605 entropy T*S EENTRO = 0.01790425 eigenvalues EBANDS = -2498.69533953 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.91911132 eV energy without entropy = -409.93701557 energy(sigma->0) = -409.92507940 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13632 total energy-change (2. order) :-0.2809571E+00 (-0.5204469E-02) number of electron 674.0000008 magnetization 2.5649571 augmentation part 200.0690246 magnetization 1.7750782 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.109540 electrons x Angstroem Tr[quadrupol] -14394.077782 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000351 eV added-field ion interaction 8.752841 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17821E+00 rms(broyden)= 0.17820E+00 rms(prec ) = 0.19241E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3028 20.7704 2.2344 2.2344 2.3556 2.3556 1.5780 1.5780 1.5803 1.1573 1.1573 0.8583 0.8583 0.8243 0.8243 0.7529 0.7529 0.5950 0.5950 0.5497 0.5022 0.3701 0.3701 0.1054 0.3261 0.3261 0.2937 0.2691 0.2508 0.2508 0.2470 0.2044 0.1979 0.1979 0.1557 0.1798 0.1767 0.1675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.40478273 Ewald energy TEWEN = 354252.11247248 -Hartree energ DENC = -404202.88234696 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.98278578 PAW double counting = 60996.21280235 -59374.33937536 entropy T*S EENTRO = 0.00497708 eigenvalues EBANDS = -2500.64679983 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.20006841 eV energy without entropy = -410.20504549 energy(sigma->0) = -410.20172744 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11746 total energy-change (2. order) :-0.1106288E+00 (-0.1541341E-02) number of electron 674.0000008 magnetization 2.4394216 augmentation part 200.0885722 magnetization 2.0093070 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.078814 electrons x Angstroem Tr[quadrupol] -14394.093591 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000182 eV added-field ion interaction 6.062528 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14282E+00 rms(broyden)= 0.14281E+00 rms(prec ) = 0.15974E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3006 21.1933 2.4308 2.4308 2.2227 2.2227 1.6282 1.6282 1.5680 1.1756 1.1756 0.8641 0.8641 0.8614 0.8614 0.7490 0.7490 0.5803 0.5803 0.5598 0.5598 0.4616 0.1054 0.3572 0.3572 0.3248 0.3248 0.2859 0.2692 0.2519 0.2519 0.2474 0.2044 0.1979 0.1979 0.1557 0.1798 0.1767 0.1675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.71463914 Ewald energy TEWEN = 354252.11247248 -Hartree energ DENC = -404193.89383784 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.75566608 PAW double counting = 60990.95867426 -59369.21636732 entropy T*S EENTRO = 0.00068460 eigenvalues EBANDS = -2506.69326191 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.31069720 eV energy without entropy = -410.31138179 energy(sigma->0) = -410.31092540 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10617 total energy-change (2. order) :-0.6622963E-01 (-0.5396520E-03) number of electron 674.0000008 magnetization 2.4823470 augmentation part 200.0899975 magnetization 2.0867029 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.081716 electrons x Angstroem Tr[quadrupol] -14393.872483 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000195 eV added-field ion interaction 6.041928 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13313E+00 rms(broyden)= 0.13313E+00 rms(prec ) = 0.15214E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3034 21.6785 2.5701 2.5701 2.1873 2.1873 1.6654 1.6654 1.5159 1.2098 1.2098 0.9512 0.9512 0.8345 0.8345 0.7590 0.7590 0.6350 0.6350 0.6145 0.6145 0.4966 0.1054 0.3635 0.3635 0.3271 0.3271 0.2932 0.2690 0.2553 0.2531 0.2476 0.1557 0.1979 0.1979 0.2044 0.2038 0.1798 0.1767 0.1675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.69402513 Ewald energy TEWEN = 354252.11247248 -Hartree energ DENC = -404186.75541095 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.63413316 PAW double counting = 60994.11675965 -59372.45199116 entropy T*S EENTRO = 0.00086051 eigenvalues EBANDS = -2513.67840896 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.37692682 eV energy without entropy = -410.37778734 energy(sigma->0) = -410.37721366 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10756 total energy-change (2. order) :-0.8138495E-01 (-0.4990744E-03) number of electron 674.0000008 magnetization 2.4609644 augmentation part 200.0917082 magnetization 2.0501111 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.092835 electrons x Angstroem Tr[quadrupol] -14393.561205 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000252 eV added-field ion interaction 6.587042 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11977E+00 rms(broyden)= 0.11977E+00 rms(prec ) = 0.13795E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2989 22.0891 2.6837 2.6837 2.1578 2.1578 1.6544 1.6544 1.3611 1.2397 1.2397 1.0516 1.0516 0.8237 0.8237 0.7763 0.7763 0.6877 0.6877 0.6219 0.6219 0.5097 0.3734 0.3734 0.1054 0.3474 0.3376 0.3147 0.2847 0.2694 0.2507 0.2507 0.2465 0.2044 0.1979 0.1979 0.1557 0.1798 0.1767 0.1674 0.1689 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.23908195 Ewald energy TEWEN = 354252.11247248 -Hartree energ DENC = -404178.03401213 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.48066439 PAW double counting = 60999.56687149 -59377.99684263 entropy T*S EENTRO = 0.00042012 eigenvalues EBANDS = -2522.77760075 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.45831178 eV energy without entropy = -410.45873189 energy(sigma->0) = -410.45845182 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11094 total energy-change (2. order) :-0.6990701E-01 (-0.5497728E-03) number of electron 674.0000008 magnetization 2.2119176 augmentation part 200.0964758 magnetization 1.8033065 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.109099 electrons x Angstroem Tr[quadrupol] -14393.126718 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000348 eV added-field ion interaction 7.415528 eV (added to PSCEN) Broyden mixing: rms(total) = 0.96523E-01 rms(broyden)= 0.96519E-01 rms(prec ) = 0.10902E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2975 22.4636 2.6262 2.6262 2.1262 2.1262 1.5376 1.5376 1.5311 1.5311 1.1506 1.1506 1.1991 0.8375 0.8375 0.7929 0.7929 0.7517 0.7517 0.5883 0.5883 0.5782 0.5195 0.3704 0.3704 0.1054 0.3304 0.3304 0.3075 0.2778 0.2693 0.2523 0.2489 0.2459 0.2044 0.1979 0.1979 0.1557 0.1798 0.1767 0.1675 0.1651 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.06747260 Ewald energy TEWEN = 354252.11247248 -Hartree energ DENC = -404165.80116800 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.30793899 PAW double counting = 61004.49556042 -59383.04107819 entropy T*S EENTRO = 0.00031482 eigenvalues EBANDS = -2535.62036521 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.52821879 eV energy without entropy = -410.52853361 energy(sigma->0) = -410.52832373 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11280 total energy-change (2. order) :-0.8323695E-01 (-0.5152656E-03) number of electron 674.0000008 magnetization 1.7817774 augmentation part 200.1039006 magnetization 1.4198228 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.127938 electrons x Angstroem Tr[quadrupol] -14392.544519 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000479 eV added-field ion interaction 8.314346 eV (added to PSCEN) Broyden mixing: rms(total) = 0.79889E-01 rms(broyden)= 0.79883E-01 rms(prec ) = 0.87114E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3069 22.9406 2.5228 2.5228 2.4652 2.1187 2.1187 1.5807 1.5807 1.3086 1.3086 1.1367 1.1367 0.8598 0.8598 0.7959 0.7959 0.7584 0.7584 0.6137 0.6137 0.6123 0.5307 0.4262 0.3645 0.3645 0.1054 0.3286 0.3286 0.2988 0.2739 0.2690 0.2523 0.2483 0.2449 0.2044 0.1979 0.1979 0.1557 0.1798 0.1767 0.1675 0.1649 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.96615952 Ewald energy TEWEN = 354252.11247248 -Hartree energ DENC = -404151.09523581 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.12277273 PAW double counting = 60999.18077577 -59377.76473171 entropy T*S EENTRO = -0.00013402 eigenvalues EBANDS = -2551.08416801 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.61145574 eV energy without entropy = -410.61132172 energy(sigma->0) = -410.61141107 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11726 total energy-change (2. order) :-0.1013755E+00 (-0.6214270E-03) number of electron 674.0000008 magnetization 0.9944370 augmentation part 200.1130701 magnetization 0.7189705 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.167660 electrons x Angstroem Tr[quadrupol] -14391.675033 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000822 eV added-field ion interaction 10.395511 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62269E-01 rms(broyden)= 0.62264E-01 rms(prec ) = 0.67155E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3247 23.4978 3.2747 2.5845 2.5845 2.1402 2.1402 1.5963 1.5963 1.2680 1.2680 1.1613 1.1613 0.8520 0.8520 0.7953 0.7953 0.7696 0.7696 0.6244 0.6244 0.5783 0.5754 0.5754 0.1054 0.3718 0.3718 0.3468 0.3313 0.3241 0.2943 0.2724 0.2685 0.2522 0.2484 0.2451 0.2044 0.1979 0.1979 0.1557 0.1798 0.1767 0.1675 0.1648 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.04698119 Ewald energy TEWEN = 354252.11247248 -Hartree energ DENC = -404130.88323570 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.90895212 PAW double counting = 60990.96884070 -59369.60549733 entropy T*S EENTRO = -0.00085924 eigenvalues EBANDS = -2573.21111877 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.71283126 eV energy without entropy = -410.71197201 energy(sigma->0) = -410.71254484 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11983 total energy-change (2. order) :-0.8113077E-01 (-0.7048975E-03) number of electron 674.0000008 magnetization 0.2881860 augmentation part 200.1199013 magnetization 0.1767916 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.217133 electrons x Angstroem Tr[quadrupol] -14390.671986 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001379 eV added-field ion interaction 12.815162 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46771E-01 rms(broyden)= 0.46766E-01 rms(prec ) = 0.52248E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3333 23.8183 4.0480 2.5089 2.5089 2.1544 2.1544 1.5738 1.5738 1.3137 1.3137 1.1775 1.1775 0.8470 0.8470 0.7966 0.7966 0.7749 0.7749 0.6707 0.6707 0.6334 0.6334 0.6035 0.4701 0.3700 0.3700 0.1054 0.3312 0.3312 0.3076 0.2822 0.2684 0.2684 0.2520 0.2483 0.2452 0.2044 0.1979 0.1979 0.1557 0.1798 0.1767 0.1675 0.1648 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.46607520 Ewald energy TEWEN = 354252.11247248 -Hartree energ DENC = -404108.62990555 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.72347129 PAW double counting = 60984.86772013 -59363.56206250 entropy T*S EENTRO = -0.00177582 eigenvalues EBANDS = -2597.72059058 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.79396203 eV energy without entropy = -410.79218621 energy(sigma->0) = -410.79337009 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11591 total energy-change (2. order) :-0.5836387E-01 (-0.5196441E-03) number of electron 674.0000008 magnetization 0.2814931 augmentation part 200.1238262 magnetization 0.3163873 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.258860 electrons x Angstroem Tr[quadrupol] -14389.738577 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001960 eV added-field ion interaction 13.733227 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46778E-01 rms(broyden)= 0.46774E-01 rms(prec ) = 0.54709E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3129 23.5599 3.2994 1.9177 1.9177 2.1036 2.1036 1.5053 1.5053 1.0552 1.0552 0.9710 0.9710 0.7947 0.7947 0.7177 0.7177 0.6604 0.6604 0.6059 0.5342 0.4529 0.4134 0.3490 0.3376 0.3066 0.3066 0.1454 0.1649 0.1687 0.1687 0.1788 0.1788 0.1943 0.1943 0.2021 0.2825 0.2695 0.2459 0.2509 0.2545 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.38355874 Ewald energy TEWEN = 354252.11247248 -Hartree energ DENC = -404090.75995406 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.59531400 PAW double counting = 60985.20261953 -59363.92657851 entropy T*S EENTRO = -0.00177323 eigenvalues EBANDS = -2616.40861815 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.85232589 eV energy without entropy = -410.85055266 energy(sigma->0) = -410.85173482 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11833 total energy-change (2. order) :-0.6286604E-01 (-0.5829866E-03) number of electron 674.0000008 magnetization 0.3664207 augmentation part 200.1169204 magnetization 0.4006224 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.231236 electrons x Angstroem Tr[quadrupol] -14389.774686 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001564 eV added-field ion interaction 11.577750 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44891E-01 rms(broyden)= 0.44887E-01 rms(prec ) = 0.51233E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3213 23.3672 4.2318 1.9142 1.9142 2.1930 2.1930 1.5134 1.5134 1.0512 1.0512 1.0598 1.0598 0.7927 0.7927 0.7296 0.7296 0.6773 0.6584 0.6584 0.5631 0.4772 0.4593 0.4040 0.3494 0.3151 0.3151 0.3034 0.1508 0.1667 0.1667 0.1652 0.1786 0.1786 0.1928 0.1928 0.2020 0.2698 0.2768 0.2449 0.2514 0.2507 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.22847785 Ewald energy TEWEN = 354252.11247248 -Hartree energ DENC = -404095.55354289 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.58042124 PAW double counting = 60999.30124421 -59377.97205883 entropy T*S EENTRO = -0.00111680 eigenvalues EBANDS = -2609.56172251 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.91519193 eV energy without entropy = -410.91407513 energy(sigma->0) = -410.91481967 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12132 total energy-change (2. order) :-0.6779820E-01 (-0.7164417E-03) number of electron 674.0000008 magnetization 0.1298875 augmentation part 200.1044898 magnetization 0.1269773 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.247081 electrons x Angstroem Tr[quadrupol] -14389.480424 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001786 eV added-field ion interaction 21.217499 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36140E-01 rms(broyden)= 0.36134E-01 rms(prec ) = 0.37965E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3542 23.4317 6.1046 2.5235 1.9253 1.9253 1.4780 1.4780 1.5604 1.5604 1.0607 1.0607 0.9495 0.9495 0.7991 0.7991 0.7246 0.7246 0.6409 0.6409 0.5950 0.5328 0.4479 0.4479 0.3661 0.3285 0.3285 0.3058 0.3058 0.1506 0.1664 0.1664 0.1650 0.1787 0.1787 0.1921 0.1921 0.2020 0.2697 0.2750 0.2443 0.2511 0.2502 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.86800553 Ewald energy TEWEN = 354252.11247248 -Hartree energ DENC = -404084.41305318 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.49546577 PAW double counting = 61009.11584835 -59387.77392532 entropy T*S EENTRO = -0.00122775 eigenvalues EBANDS = -2630.33720932 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.98299013 eV energy without entropy = -410.98176238 energy(sigma->0) = -410.98258088 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11651 total energy-change (2. order) :-0.5043207E-01 (-0.4052739E-03) number of electron 674.0000008 magnetization -0.0950542 augmentation part 200.0960315 magnetization -0.0615674 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 0.256364 electrons x Angstroem Tr[quadrupol] -14389.169857 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001923 eV added-field ion interaction 25.074269 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31262E-01 rms(broyden)= 0.31260E-01 rms(prec ) = 0.32807E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3839 23.7307 7.4955 2.5946 1.9299 1.9299 1.4332 1.4332 1.5651 1.3240 1.3240 1.3406 0.9646 0.9646 0.8014 0.8014 0.7456 0.7456 0.6523 0.6523 0.5998 0.5520 0.5520 0.4508 0.4075 0.3480 0.3480 0.3090 0.3090 0.3024 0.1468 0.1887 0.1887 0.1649 0.1681 0.1764 0.1803 0.1949 0.2017 0.2696 0.2741 0.2446 0.2511 0.2498 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1378.72463892 Ewald energy TEWEN = 354252.11247248 -Hartree energ DENC = -404077.15762362 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.43728974 PAW double counting = 61010.60615186 -59389.23374952 entropy T*S EENTRO = -0.00126859 eigenvalues EBANDS = -2641.47196680 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.03342221 eV energy without entropy = -411.03215362 energy(sigma->0) = -411.03299934 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11377 total energy-change (2. order) :-0.4089363E-01 (-0.2190600E-03) number of electron 674.0000008 magnetization -0.1744438 augmentation part 200.0933001 magnetization -0.1057043 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 0.258416 electrons x Angstroem Tr[quadrupol] -14388.952190 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001954 eV added-field ion interaction 26.045983 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27437E-01 rms(broyden)= 0.27436E-01 rms(prec ) = 0.29191E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4058 23.8637 8.7332 2.6627 1.9274 1.9274 1.9153 1.4565 1.4565 1.4952 1.4952 0.9704 0.9704 0.9509 0.8043 0.8043 0.7199 0.7199 0.7510 0.6617 0.6617 0.5686 0.5686 0.4593 0.4205 0.1433 0.3710 0.3539 0.1649 0.1682 0.2059 0.2059 0.1767 0.1800 0.2013 0.2013 0.3151 0.3151 0.2981 0.2981 0.2737 0.2655 0.2452 0.2504 0.2573 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1379.69632159 Ewald energy TEWEN = 354252.11247248 -Hartree energ DENC = -404073.48426648 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.39417981 PAW double counting = 61010.67021604 -59389.27670673 entropy T*S EENTRO = -0.00126889 eigenvalues EBANDS = -2646.13589697 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.07431584 eV energy without entropy = -411.07304695 energy(sigma->0) = -411.07389288 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11527 total energy-change (2. order) :-0.5815679E-01 (-0.1683055E-03) number of electron 674.0000008 magnetization -0.1270860 augmentation part 200.0915642 magnetization -0.0554847 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 0.260192 electrons x Angstroem Tr[quadrupol] -14388.715520 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001981 eV added-field ion interaction 25.448670 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23268E-01 rms(broyden)= 0.23267E-01 rms(prec ) = 0.25170E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2820 16.2001 8.9958 2.7339 1.9060 1.9060 2.0222 1.3182 1.3182 1.4007 1.1323 0.9160 0.9160 0.8025 0.8025 0.7410 0.7410 0.6329 0.5581 0.5241 0.5241 0.4666 0.3928 0.3928 0.1346 0.3301 0.3193 0.1649 0.1685 0.1769 0.1796 0.1965 0.1965 0.1988 0.2986 0.2759 0.2759 0.2701 0.2427 0.2495 0.2568 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1379.09898172 Ewald energy TEWEN = 354252.11247248 -Hartree energ DENC = -404071.39239673 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.34085157 PAW double counting = 61010.38862470 -59388.97316580 entropy T*S EENTRO = -0.00141648 eigenvalues EBANDS = -2647.65705739 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.13247263 eV energy without entropy = -411.13105615 energy(sigma->0) = -411.13200047 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10968 total energy-change (2. order) :-0.3354800E-01 (-0.5988394E-04) number of electron 674.0000008 magnetization -0.0892000 augmentation part 200.0904779 magnetization -0.0385649 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 0.259478 electrons x Angstroem Tr[quadrupol] -14388.571343 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001970 eV added-field ion interaction 23.830411 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19484E-01 rms(broyden)= 0.19483E-01 rms(prec ) = 0.21532E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2741 16.0743 9.1982 2.8589 1.9331 1.9331 2.1513 1.4407 1.3271 1.3271 0.9795 0.9795 0.9930 0.8064 0.8064 0.7537 0.7537 0.7253 0.5569 0.5569 0.5580 0.4480 0.3982 0.3982 0.3735 0.1318 0.1649 0.1685 0.1769 0.1796 0.1967 0.1967 0.1978 0.3259 0.3164 0.2964 0.2737 0.2737 0.2628 0.2427 0.2495 0.2550 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1377.48073382 Ewald energy TEWEN = 354252.11247248 -Hartree energ DENC = -404071.71769490 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.31959552 PAW double counting = 61009.06703722 -59387.63425757 entropy T*S EENTRO = -0.00147334 eigenvalues EBANDS = -2645.74306719 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.16602063 eV energy without entropy = -411.16454730 energy(sigma->0) = -411.16552952 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10465 total energy-change (2. order) :-0.1301044E-01 (-0.2226709E-04) number of electron 674.0000008 magnetization -0.0994315 augmentation part 200.0920830 magnetization -0.0591156 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 0.257216 electrons x Angstroem Tr[quadrupol] -14388.514706 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001936 eV added-field ion interaction 22.855287 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16646E-01 rms(broyden)= 0.16645E-01 rms(prec ) = 0.19085E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2724 16.1836 9.3855 2.9008 1.9521 1.9521 2.1639 1.5638 1.3219 1.3219 1.1605 1.1605 0.8041 0.8041 0.8046 0.8046 0.7452 0.7452 0.5528 0.5528 0.5603 0.5315 0.4537 0.3965 0.3965 0.1312 0.1649 0.1685 0.1769 0.1796 0.1969 0.1969 0.1977 0.3419 0.3219 0.3069 0.2927 0.2783 0.2689 0.2426 0.2572 0.2518 0.2495 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1376.50564354 Ewald energy TEWEN = 354252.11247248 -Hartree energ DENC = -404072.19127813 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.31433579 PAW double counting = 61008.72287616 -59387.29460797 entropy T*S EENTRO = -0.00157145 eigenvalues EBANDS = -2644.29753481 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.17903107 eV energy without entropy = -411.17745962 energy(sigma->0) = -411.17850726 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9290 total energy-change (2. order) :-0.1461920E-01 (-0.1209638E-04) number of electron 674.0000008 magnetization -0.1207874 augmentation part 200.0932394 magnetization -0.0806525 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.255294 electrons x Angstroem Tr[quadrupol] -14388.473121 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001907 eV added-field ion interaction 21.922807 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14969E-01 rms(broyden)= 0.14968E-01 rms(prec ) = 0.17477E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2918 16.5648 9.8380 2.9420 1.9115 1.9115 2.0819 2.0819 1.3443 1.3443 1.2713 1.2713 0.8864 0.8864 0.8157 0.8157 0.7267 0.7267 0.6118 0.5452 0.5452 0.5594 0.4885 0.4138 0.4138 0.3719 0.1312 0.3272 0.1649 0.1687 0.1770 0.1796 0.1969 0.1969 0.1976 0.3152 0.3021 0.2775 0.2775 0.2691 0.2413 0.2487 0.2487 0.2589 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.57319257 Ewald energy TEWEN = 354252.11247248 -Hartree energ DENC = -404072.51830200 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.30479105 PAW double counting = 61007.18579472 -59385.75666537 entropy T*S EENTRO = -0.00157387 eigenvalues EBANDS = -2643.04399317 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.19365028 eV energy without entropy = -411.19207641 energy(sigma->0) = -411.19312565 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9884 total energy-change (2. order) :-0.1882106E-01 (-0.1674284E-04) number of electron 674.0000008 magnetization -0.0871306 augmentation part 200.0955718 magnetization -0.0452430 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.253427 electrons x Angstroem Tr[quadrupol] -14388.465131 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001879 eV added-field ion interaction 21.762436 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12655E-01 rms(broyden)= 0.12653E-01 rms(prec ) = 0.14235E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2931 16.5521 9.8988 3.1220 1.9340 1.9340 2.3309 2.3309 1.3343 1.3343 1.3259 1.3259 0.9148 0.9148 0.7917 0.7917 0.7221 0.7221 0.6233 0.6233 0.5331 0.5331 0.5548 0.4319 0.4319 0.3776 0.3679 0.1561 0.1561 0.1614 0.1675 0.1755 0.1802 0.1960 0.1960 0.3271 0.3139 0.2953 0.2861 0.2716 0.2654 0.2417 0.2454 0.2492 0.2555 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.41284922 Ewald energy TEWEN = 354252.11247248 -Hartree energ DENC = -404072.62039064 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.29098322 PAW double counting = 61005.10301690 -59383.67419787 entropy T*S EENTRO = -0.00159943 eigenvalues EBANDS = -2642.78623855 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.21247134 eV energy without entropy = -411.21087191 energy(sigma->0) = -411.21193820 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9295 total energy-change (2. order) :-0.6684830E-02 (-0.9206098E-05) number of electron 674.0000008 magnetization -0.0832015 augmentation part 200.0972216 magnetization -0.0515998 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.252793 electrons x Angstroem Tr[quadrupol] -14388.466318 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001870 eV added-field ion interaction 21.707982 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98812E-02 rms(broyden)= 0.98795E-02 rms(prec ) = 0.10931E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1097 10.4794 8.5052 1.8272 1.8272 2.2699 1.6608 1.6608 1.2130 1.2130 1.0776 0.9408 0.9408 0.7482 0.7482 0.7526 0.7526 0.6148 0.6148 0.6107 0.6107 0.5204 0.3770 0.3770 0.1669 0.1669 0.1634 0.1687 0.1744 0.1800 0.2024 0.3400 0.3228 0.3159 0.3001 0.2835 0.2685 0.2533 0.2494 0.2435 0.2449 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.35840484 Ewald energy TEWEN = 354252.11247248 -Hartree energ DENC = -404072.90025818 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.28952567 PAW double counting = 61003.86959675 -59382.44112815 entropy T*S EENTRO = -0.00164971 eigenvalues EBANDS = -2642.45675319 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.21915617 eV energy without entropy = -411.21750646 energy(sigma->0) = -411.21860627 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10362 total energy-change (2. order) :-0.3336723E-02 (-0.1850234E-04) number of electron 674.0000008 magnetization -0.0173833 augmentation part 200.0997852 magnetization 0.0091900 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 0.248613 electrons x Angstroem Tr[quadrupol] -14388.676377 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001808 eV added-field ion interaction 24.316186 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78781E-02 rms(broyden)= 0.78728E-02 rms(prec ) = 0.82764E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1154 10.0944 9.1654 1.9132 1.9132 2.3222 1.6797 1.6797 1.3540 1.3540 1.0704 0.9453 0.9453 0.7464 0.7464 0.7741 0.7741 0.6522 0.6522 0.6093 0.6093 0.5441 0.3851 0.3772 0.3772 0.2028 0.2028 0.1607 0.1657 0.1684 0.1773 0.1797 0.3185 0.3185 0.3073 0.3073 0.2801 0.2694 0.2533 0.2493 0.2425 0.2446 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1377.96667047 Ewald energy TEWEN = 354252.11247248 -Hartree energ DENC = -404074.32913078 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.29771655 PAW double counting = 61001.62011862 -59380.18727415 entropy T*S EENTRO = -0.00174236 eigenvalues EBANDS = -2643.65195704 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.22249289 eV energy without entropy = -411.22075053 energy(sigma->0) = -411.22191211 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9018 total energy-change (2. order) :-0.3103738E-02 (-0.6094911E-05) number of electron 674.0000008 magnetization -0.0152466 augmentation part 200.0995151 magnetization -0.0047958 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 0.248862 electrons x Angstroem Tr[quadrupol] -14388.689634 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001812 eV added-field ion interaction 25.083009 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57733E-02 rms(broyden)= 0.57723E-02 rms(prec ) = 0.62652E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1312 10.8739 9.0606 2.4349 1.9236 1.9236 1.8217 1.8217 1.3849 1.3849 1.0665 1.0665 1.0371 0.7402 0.7402 0.7926 0.7926 0.6779 0.6779 0.5985 0.5985 0.5740 0.4149 0.3847 0.3790 0.1607 0.1658 0.1678 0.1951 0.1951 0.1773 0.1797 0.3249 0.3249 0.3110 0.3148 0.2936 0.2767 0.2660 0.2413 0.2446 0.2510 0.2490 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1378.73348982 Ewald energy TEWEN = 354252.11247248 -Hartree energ DENC = -404074.05460971 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.29541567 PAW double counting = 61002.83409498 -59381.40544735 entropy T*S EENTRO = -0.00173666 eigenvalues EBANDS = -2644.68990917 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.22559663 eV energy without entropy = -411.22385997 energy(sigma->0) = -411.22501774 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8045 total energy-change (2. order) :-0.2349878E-02 (-0.4063417E-05) number of electron 674.0000008 magnetization -0.0141768 augmentation part 200.1002772 magnetization -0.0052412 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 0.248389 electrons x Angstroem Tr[quadrupol] -14388.710493 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001805 eV added-field ion interaction 25.776490 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44218E-02 rms(broyden)= 0.44211E-02 rms(prec ) = 0.47607E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1426 11.4817 9.0508 1.9214 1.9214 2.4266 2.2561 1.6926 1.3944 1.3944 1.1322 1.1322 1.0385 0.7438 0.7438 0.8568 0.6942 0.6942 0.6740 0.6740 0.6358 0.6358 0.5709 0.3854 0.3733 0.3733 0.1625 0.1638 0.1638 0.1755 0.1755 0.1803 0.2049 0.2049 0.3229 0.3229 0.3104 0.3025 0.2769 0.2769 0.2446 0.2446 0.2508 0.2508 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1379.42697759 Ewald energy TEWEN = 354252.11247248 -Hartree energ DENC = -404073.72248502 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.29206686 PAW double counting = 61003.16102714 -59381.73548270 entropy T*S EENTRO = -0.00175334 eigenvalues EBANDS = -2645.71140283 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.22794651 eV energy without entropy = -411.22619317 energy(sigma->0) = -411.22736206 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7243 total energy-change (2. order) :-0.1079235E-02 (-0.2088267E-05) number of electron 674.0000008 magnetization -0.0075570 augmentation part 200.1006768 magnetization -0.0004626 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 0.248091 electrons x Angstroem Tr[quadrupol] -14388.701399 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001801 eV added-field ion interaction 25.745565 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33197E-02 rms(broyden)= 0.33192E-02 rms(prec ) = 0.35982E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1536 11.9429 9.1444 2.5544 2.5544 1.9179 1.9179 1.5130 1.4861 1.4861 1.1618 1.1618 1.1092 0.7427 0.7427 0.8825 0.7860 0.7860 0.6940 0.6940 0.5988 0.5988 0.5944 0.4106 0.3800 0.3800 0.3414 0.1500 0.1653 0.1673 0.1728 0.1728 0.1959 0.1959 0.1797 0.3226 0.3141 0.3040 0.2943 0.2752 0.2752 0.2504 0.2504 0.2443 0.2443 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1379.39605696 Ewald energy TEWEN = 354252.11247248 -Hartree energ DENC = -404073.60288722 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.29071279 PAW double counting = 61002.97753891 -59381.55196004 entropy T*S EENTRO = -0.00176103 eigenvalues EBANDS = -2645.79983190 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.22902574 eV energy without entropy = -411.22726471 energy(sigma->0) = -411.22843873 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7123 total energy-change (2. order) :-0.1156877E-02 (-0.1849812E-05) number of electron 674.0000008 magnetization 0.0342353 augmentation part 200.1010342 magnetization 0.0383289 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 0.247843 electrons x Angstroem Tr[quadrupol] -14388.690719 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001797 eV added-field ion interaction 25.719789 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24668E-02 rms(broyden)= 0.24662E-02 rms(prec ) = 0.28019E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9828 8.6821 5.6717 2.4842 1.5416 1.5416 1.4640 1.4640 1.3466 1.3466 1.1469 0.9391 0.9391 0.8857 0.6937 0.6937 0.7119 0.7119 0.6544 0.5727 0.5727 0.4075 0.3460 0.3460 0.3648 0.1574 0.1647 0.1798 0.1731 0.1731 0.1722 0.3298 0.3226 0.3055 0.2839 0.2758 0.2589 0.2517 0.2458 0.2438 0.2438 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1379.37028411 Ewald energy TEWEN = 354252.11247248 -Hartree energ DENC = -404073.47750040 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.28951887 PAW double counting = 61002.78081957 -59381.35507399 entropy T*S EENTRO = -0.00176632 eigenvalues EBANDS = -2645.89957026 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.23018262 eV energy without entropy = -411.22841630 energy(sigma->0) = -411.22959385 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7649 total energy-change (2. order) :-0.6374716E-03 (-0.4175031E-05) number of electron 674.0000008 magnetization 0.0230817 augmentation part 200.1017427 magnetization 0.0169795 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.247950 electrons x Angstroem Tr[quadrupol] -14388.181618 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001799 eV added-field ion interaction 15.373772 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19470E-02 rms(broyden)= 0.19431E-02 rms(prec ) = 0.20706E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9824 8.8671 5.7071 2.4748 1.5911 1.5911 1.5549 1.5549 1.3239 1.3239 1.1361 0.8978 0.8978 0.8811 0.8811 0.7061 0.7061 0.6642 0.6642 0.5903 0.5903 0.4212 0.4212 0.3639 0.3416 0.3416 0.1620 0.1647 0.1714 0.1734 0.1798 0.1782 0.3285 0.3226 0.3038 0.2809 0.2773 0.2567 0.2512 0.2472 0.2436 0.2436 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.02426560 Ewald energy TEWEN = 354252.11247248 -Hartree energ DENC = -404073.87022254 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.29210019 PAW double counting = 61002.46728995 -59381.04353077 entropy T*S EENTRO = -0.00180383 eigenvalues EBANDS = -2635.16202449 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.23082009 eV energy without entropy = -411.22901626 energy(sigma->0) = -411.23021882 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6720 total energy-change (2. order) :-0.6931934E-03 (-0.8990566E-06) number of electron 674.0000008 magnetization 0.0070548 augmentation part 200.1019831 magnetization 0.0035458 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.246753 electrons x Angstroem Tr[quadrupol] -14387.924136 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001781 eV added-field ion interaction 10.146016 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15539E-02 rms(broyden)= 0.15533E-02 rms(prec ) = 0.18095E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9929 9.0959 5.7144 2.4771 1.6762 1.6762 1.7508 1.7508 1.3079 1.3079 1.1525 0.9986 0.8932 0.8932 0.8793 0.7244 0.7244 0.6342 0.6342 0.6769 0.5965 0.5965 0.4134 0.3441 0.3441 0.3767 0.1523 0.1798 0.1645 0.1677 0.1733 0.1718 0.3301 0.3233 0.3079 0.2970 0.2830 0.2757 0.2559 0.2521 0.2407 0.2457 0.2436 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.79652756 Ewald energy TEWEN = 354252.11247248 -Hartree energ DENC = -404073.90779719 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.29147000 PAW double counting = 61002.48093839 -59381.05793415 entropy T*S EENTRO = -0.00179728 eigenvalues EBANDS = -2629.89602642 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.23151329 eV energy without entropy = -411.22971601 energy(sigma->0) = -411.23091419 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6557 total energy-change (2. order) :-0.5690375E-03 (-0.5064305E-06) number of electron 674.0000008 magnetization -0.0019930 augmentation part 200.1020986 magnetization -0.0020341 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.245581 electrons x Angstroem Tr[quadrupol] -14387.817609 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001764 eV added-field ion interaction 7.899643 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13046E-02 rms(broyden)= 0.13040E-02 rms(prec ) = 0.17711E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9892 9.1138 5.7204 2.4906 1.6886 1.6886 1.9773 1.5748 1.3518 1.3518 1.3021 1.0493 0.8566 0.8566 0.8264 0.8264 0.7170 0.7170 0.6583 0.6583 0.6110 0.6110 0.4153 0.3802 0.3802 0.3748 0.1507 0.1645 0.1673 0.1698 0.1750 0.1798 0.3300 0.3234 0.3234 0.3064 0.2826 0.2761 0.2331 0.2612 0.2525 0.2525 0.2430 0.2454 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.55017115 Ewald energy TEWEN = 354252.11247248 -Hartree energ DENC = -404073.91477064 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.29071542 PAW double counting = 61002.46357339 -59381.04051493 entropy T*S EENTRO = -0.00179169 eigenvalues EBANDS = -2627.64257082 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.23208232 eV energy without entropy = -411.23029063 energy(sigma->0) = -411.23148509 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4462 total energy-change (2. order) :-0.1862834E-03 (-0.1699812E-06) number of electron 674.0000008 magnetization -0.0097953 augmentation part 200.1021397 magnetization -0.0078053 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.245280 electrons x Angstroem Tr[quadrupol] -14387.785650 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001760 eV added-field ion interaction 7.158156 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63641E-03 rms(broyden)= 0.63534E-03 rms(prec ) = 0.82770E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9927 9.3600 5.6822 2.5346 2.1314 1.7308 1.7308 1.5186 1.3618 1.3618 1.3400 1.0559 0.8016 0.8016 0.8656 0.8656 0.8301 0.8301 0.6273 0.6273 0.5999 0.5999 0.6123 0.3786 0.3786 0.1292 0.3891 0.3760 0.1646 0.1665 0.1673 0.1757 0.1798 0.3330 0.3242 0.3202 0.3012 0.2808 0.2762 0.2263 0.2557 0.2507 0.2503 0.2417 0.2454 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.80868852 Ewald energy TEWEN = 354252.11247248 -Hartree energ DENC = -404073.93103774 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.29044185 PAW double counting = 61002.43272167 -59381.00920713 entropy T*S EENTRO = -0.00179253 eigenvalues EBANDS = -2626.88518905 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.23226861 eV energy without entropy = -411.23047607 energy(sigma->0) = -411.23167110 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5235 total energy-change (2. order) :-0.1776254E-03 (-0.1721047E-06) number of electron 674.0000008 magnetization -0.0079688 augmentation part 200.1020159 magnetization -0.0045868 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.245081 electrons x Angstroem Tr[quadrupol] -14387.788184 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001757 eV added-field ion interaction 7.152354 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58112E-03 rms(broyden)= 0.57997E-03 rms(prec ) = 0.61774E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9396 8.8517 3.2222 2.2883 2.2883 1.9830 1.3623 1.3623 1.0272 1.0272 1.0861 1.0861 1.0289 0.8780 0.8780 0.8953 0.7410 0.6287 0.5224 0.5224 0.5422 0.4375 0.3876 0.3583 0.3583 0.1472 0.1778 0.1645 0.1662 0.1681 0.3400 0.3222 0.2123 0.2956 0.2813 0.2789 0.2733 0.2558 0.2529 0.2449 0.2414 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.80288956 Ewald energy TEWEN = 354252.11247248 -Hartree energ DENC = -404073.91663683 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.28995536 PAW double counting = 61002.38399913 -59380.95990523 entropy T*S EENTRO = -0.00179226 eigenvalues EBANDS = -2626.89406174 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.23244623 eV energy without entropy = -411.23065397 energy(sigma->0) = -411.23184881 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3076 total energy-change (2. order) :-0.5143511E-04 (-0.3989641E-07) number of electron 674.0000008 magnetization -0.0049415 augmentation part 200.1019252 magnetization -0.0021004 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.244752 electrons x Angstroem Tr[quadrupol] -14387.792501 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001753 eV added-field ion interaction 7.142746 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47378E-03 rms(broyden)= 0.47238E-03 rms(prec ) = 0.48625E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9406 8.8620 3.2810 2.2240 2.2240 1.9509 1.3812 1.3812 1.0356 1.0356 1.2119 1.0990 1.0990 0.9796 0.8968 0.8968 0.8255 0.5748 0.5748 0.6352 0.6180 0.4488 0.4088 0.3867 0.3591 0.3591 0.1360 0.3470 0.1781 0.1645 0.1662 0.1681 0.3209 0.2073 0.2954 0.2845 0.2815 0.2726 0.2529 0.2528 0.2410 0.2449 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.79328556 Ewald energy TEWEN = 354252.11247248 -Hartree energ DENC = -404073.96716941 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.28998092 PAW double counting = 61002.35899630 -59380.93456383 entropy T*S EENTRO = -0.00179323 eigenvalues EBANDS = -2626.83433977 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.23249767 eV energy without entropy = -411.23070444 energy(sigma->0) = -411.23189992 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2647 total energy-change (2. order) :-0.6167796E-04 (-0.1991288E-07) number of electron 674.0000008 magnetization -0.0053699 augmentation part 200.1019007 magnetization -0.0033586 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.244041 electrons x Angstroem Tr[quadrupol] -14387.798576 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001742 eV added-field ion interaction 7.121976 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43519E-03 rms(broyden)= 0.43367E-03 rms(prec ) = 0.55993E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9563 9.0633 3.2899 2.2372 2.2372 2.1488 1.7250 1.4647 1.4647 1.0096 1.0096 1.0308 1.0308 0.9441 0.9441 0.9574 0.8799 0.5774 0.5774 0.6346 0.6346 0.5834 0.1372 0.4244 0.3607 0.3607 0.3954 0.3737 0.3468 0.1779 0.1644 0.1660 0.1680 0.2025 0.3205 0.2955 0.2812 0.2812 0.2714 0.2548 0.2409 0.2508 0.2450 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.77252602 Ewald energy TEWEN = 354252.11247248 -Hartree energ DENC = -404074.05375172 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.29016307 PAW double counting = 61002.31308988 -59380.88878646 entropy T*S EENTRO = -0.00179349 eigenvalues EBANDS = -2626.72711244 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.23255934 eV energy without entropy = -411.23076585 energy(sigma->0) = -411.23196151 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 73) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2962 total energy-change (2. order) :-0.1009097E-03 (-0.3786904E-07) number of electron 674.0000008 magnetization -0.0049678 augmentation part 200.1018992 magnetization -0.0029476 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.243517 electrons x Angstroem Tr[quadrupol] -14387.841156 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001735 eV added-field ion interaction 7.833271 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35014E-03 rms(broyden)= 0.34826E-03 rms(prec ) = 0.40653E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9572 9.1837 3.3159 2.2528 2.2528 2.4007 1.9214 1.4205 1.4205 1.0157 1.0157 1.0299 1.0299 0.9540 0.9540 0.9206 0.9206 0.5823 0.5823 0.6949 0.6390 0.6106 0.4582 0.1224 0.4081 0.3594 0.3594 0.3796 0.1776 0.1645 0.1663 0.1680 0.3456 0.2026 0.3237 0.2940 0.2899 0.2814 0.2814 0.2715 0.2408 0.2437 0.2518 0.2508 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.48382879 Ewald energy TEWEN = 354252.11247248 -Hartree energ DENC = -404074.11920681 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.29020526 PAW double counting = 61002.26552859 -59380.84123934 entropy T*S EENTRO = -0.00179569 eigenvalues EBANDS = -2627.37308686 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.23266025 eV energy without entropy = -411.23086457 energy(sigma->0) = -411.23206169 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 74) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2656 total energy-change (2. order) :-0.5160445E-04 (-0.2256413E-07) number of electron 674.0000008 magnetization -0.0062501 augmentation part 200.1018980 magnetization -0.0044083 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.243187 electrons x Angstroem Tr[quadrupol] -14387.881530 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001730 eV added-field ion interaction 8.548238 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29784E-03 rms(broyden)= 0.29563E-03 rms(prec ) = 0.32564E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9583 9.4133 3.3062 2.7759 2.1781 2.1781 1.9121 1.4272 1.4272 1.0576 1.0576 1.0297 1.0297 0.9323 0.9323 0.9357 0.9357 0.7648 0.6009 0.6009 0.6311 0.6311 0.5555 0.1208 0.4089 0.3609 0.3609 0.3791 0.3682 0.3434 0.1643 0.1659 0.1680 0.1777 0.1869 0.2110 0.3153 0.2969 0.2812 0.2812 0.2713 0.2410 0.2526 0.2509 0.2461 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.19880060 Ewald energy TEWEN = 354252.11247248 -Hartree energ DENC = -404074.16109929 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.29027460 PAW double counting = 61002.24610773 -59380.82179621 entropy T*S EENTRO = -0.00179474 eigenvalues EBANDS = -2628.04631034 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.23271186 eV energy without entropy = -411.23091711 energy(sigma->0) = -411.23211361 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 75) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2720 total energy-change (2. order) :-0.5114581E-04 (-0.2505897E-07) number of electron 674.0000008 magnetization -0.0052363 augmentation part 200.1019056 magnetization -0.0031532 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.242791 electrons x Angstroem Tr[quadrupol] -14387.885124 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001725 eV added-field ion interaction 8.534302 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32209E-03 rms(broyden)= 0.32005E-03 rms(prec ) = 0.34661E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9542 7.6391 4.6163 2.9870 2.0774 1.8060 1.6253 1.3628 1.2058 1.0398 1.0398 1.0071 1.0071 0.9469 0.7563 0.5756 0.5756 0.6690 0.6690 0.5611 0.5042 0.5042 0.1229 0.4024 0.3576 0.3576 0.3764 0.3523 0.1636 0.1653 0.1679 0.1739 0.2074 0.3125 0.2865 0.2858 0.2721 0.2372 0.2546 0.2479 0.2479 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.18486971 Ewald energy TEWEN = 354252.11247248 -Hartree energ DENC = -404074.19473671 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.29027750 PAW double counting = 61002.24246260 -59380.81819075 entropy T*S EENTRO = -0.00179475 eigenvalues EBANDS = -2627.99875640 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.23276300 eV energy without entropy = -411.23096826 energy(sigma->0) = -411.23216476 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 76) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2814 total energy-change (2. order) :-0.2779551E-04 (-0.3138408E-07) number of electron 674.0000008 magnetization -0.0046542 augmentation part 200.1018970 magnetization -0.0030166 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.242312 electrons x Angstroem Tr[quadrupol] -14387.927504 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001718 eV added-field ion interaction 9.240428 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24288E-03 rms(broyden)= 0.24016E-03 rms(prec ) = 0.24526E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9632 7.8384 4.7062 3.1775 2.0973 1.8361 1.6831 1.3387 1.2290 1.2290 1.0281 1.0281 0.9962 0.9962 0.7548 0.6184 0.6184 0.6675 0.6675 0.5613 0.5163 0.5163 0.1258 0.3809 0.3809 0.4083 0.3812 0.1632 0.1652 0.1679 0.1732 0.3400 0.3503 0.2091 0.3093 0.2905 0.2844 0.2724 0.2352 0.2458 0.2483 0.2546 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.89100241 Ewald energy TEWEN = 354252.11247248 -Hartree energ DENC = -404074.25612007 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.29037944 PAW double counting = 61002.24432927 -59380.82001126 entropy T*S EENTRO = -0.00179485 eigenvalues EBANDS = -2628.64368151 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.23279080 eV energy without entropy = -411.23099595 energy(sigma->0) = -411.23219252 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 77) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2667 total energy-change (2. order) :-0.1789377E-04 (-0.2292214E-07) number of electron 674.0000008 magnetization -0.0034286 augmentation part 200.1018934 magnetization -0.0020255 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.241976 electrons x Angstroem Tr[quadrupol] -14387.930658 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001713 eV added-field ion interaction 9.227620 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21014E-03 rms(broyden)= 0.20699E-03 rms(prec ) = 0.21791E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9644 7.8377 4.7903 3.3839 2.0993 1.8005 1.7174 1.4055 1.4055 1.2890 1.0268 1.0268 0.9948 0.9948 0.7596 0.6651 0.6651 0.6591 0.6255 0.5604 0.5074 0.5074 0.4591 0.1263 0.3914 0.3914 0.3999 0.1636 0.1652 0.1678 0.1732 0.2063 0.3481 0.3431 0.3274 0.2936 0.2844 0.2754 0.2754 0.2394 0.2489 0.2475 0.2561 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.87819987 Ewald energy TEWEN = 354252.11247248 -Hartree energ DENC = -404074.28664995 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.29041129 PAW double counting = 61002.24480348 -59380.82047895 entropy T*S EENTRO = -0.00179481 eigenvalues EBANDS = -2628.60040542 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.23280869 eV energy without entropy = -411.23101389 energy(sigma->0) = -411.23221042 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 78) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2451 total energy-change (2. order) :-0.4225571E-05 (-0.1493076E-07) number of electron 674.0000008 magnetization -0.0034286 augmentation part 200.1018934 magnetization -0.0020255 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.241809 electrons x Angstroem Tr[quadrupol] -14387.969388 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001711 eV added-field ion interaction 9.942744 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.59332561 Ewald energy TEWEN = 354252.11247248 -Hartree energ DENC = -404074.30999097 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.29045673 PAW double counting = 61002.25163707 -59380.82731225 entropy T*S EENTRO = -0.00179519 eigenvalues EBANDS = -2629.29223971 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.23281292 eV energy without entropy = -411.23101773 energy(sigma->0) = -411.23221452 -------------------------------------------------------------------------------------------------------- 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 -74.0577 2 -74.0478 3 -74.0591 4 -74.0506 5 -74.0503 6 -74.0427 7 -74.0525 8 -74.0495 9 -74.0572 10 -74.0565 11 -74.0602 12 -74.0553 13 -74.0539 14 -74.0539 15 -74.0534 16 -74.0509 17 -74.5802 18 -74.5709 19 -74.5688 20 -74.5602 21 -74.5656 22 -74.5615 23 -74.5570 24 -74.5757 25 -74.5677 26 -74.5637 27 -74.5586 28 -74.5656 29 -74.5864 30 -74.5823 31 -74.5644 32 -74.5798 33 -74.5557 34 -74.5304 35 -74.5863 36 -74.5623 37 -74.5518 38 -74.5557 39 -74.5603 40 -74.5625 41 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1.00000 128 -4.2919 1.00000 129 -4.2811 1.00000 130 -4.2454 1.00000 131 -4.2365 1.00000 132 -4.2331 1.00000 133 -4.2242 1.00000 134 -4.2225 1.00000 135 -4.2202 1.00000 136 -4.2141 1.00000 137 -4.1166 1.00000 138 -4.0756 1.00000 139 -4.0737 1.00000 140 -4.0692 1.00000 141 -4.0682 1.00000 142 -4.0672 1.00000 143 -4.0655 1.00000 144 -4.0637 1.00000 145 -4.0605 1.00000 146 -3.9569 1.00000 147 -3.9528 1.00000 148 -3.9514 1.00000 149 -3.8499 1.00000 150 -3.8425 1.00000 151 -3.8409 1.00000 152 -3.8398 1.00000 153 -3.8356 1.00000 154 -3.8282 1.00000 155 -3.7687 1.00000 156 -3.7623 1.00000 157 -3.7588 1.00000 158 -3.6740 1.00000 159 -3.5976 1.00000 160 -3.5893 1.00000 161 -3.5885 1.00000 162 -3.5865 1.00000 163 -3.5816 1.00000 164 -3.5680 1.00000 165 -3.5077 1.00000 166 -3.4893 1.00000 167 -3.4874 1.00000 168 -3.4762 1.00000 169 -3.4736 1.00000 170 -3.4693 1.00000 171 -3.4670 1.00000 172 -3.4378 1.00000 173 -3.4156 1.00000 174 -3.4082 1.00000 175 -3.4063 1.00000 176 -3.4042 1.00000 177 -3.4020 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defaults for pbe. 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-.192E+02 -.803E-04 0.128E-03 -.464E-03 ----------------------------------------------------------------------------------------------- -.468E+02 -.153E+02 -.867E+00 0.853E-13 -.782E-13 -.273E-11 0.468E+02 0.153E+02 0.878E+00 0.371E-03 0.584E-03 -.852E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00784 6.36671 0.03761 -0.004627 0.010091 -0.093042 9.62164 8.76683 0.03558 -0.000164 0.000640 -0.100324 8.23590 6.36608 0.03878 0.006840 0.009915 -0.083023 6.84956 8.76733 0.03816 0.014469 0.006372 -0.113371 12.39355 3.96556 0.03850 -0.000301 -0.001655 -0.087470 11.00725 1.56538 0.03867 0.005621 0.009778 -0.104317 9.62207 3.96586 0.03814 0.001723 0.005513 -0.111919 2.69159 1.56583 0.03766 0.000310 0.008202 -0.099405 15.16545 8.76676 0.04113 -0.001465 0.013982 -0.109336 13.78010 6.36683 0.04011 -0.021306 0.000706 -0.117940 12.39389 8.76683 0.03856 -0.016204 0.000986 -0.103358 5.46310 6.36700 0.04054 0.016432 -0.006143 -0.115586 8.23628 1.56489 0.03871 0.000442 0.004776 -0.106787 6.85009 3.96599 0.03887 0.003747 0.002985 -0.082772 5.46487 1.56602 0.03876 -0.006866 -0.000952 -0.084485 4.07807 3.96655 0.03896 0.000424 -0.008718 -0.102437 12.39470 7.16510 2.32002 -0.031906 -0.003546 0.022573 11.00814 4.76564 2.31949 0.003513 -0.003943 0.018878 9.62170 7.16574 2.32101 0.002957 0.014607 0.051583 13.78168 4.76644 2.32247 0.015676 -0.020161 0.044457 11.00731 9.56651 2.31963 -0.017937 -0.012783 0.036027 4.07863 2.36776 2.32223 0.015906 -0.004191 0.048198 8.23600 9.56691 2.31873 0.024774 0.003101 -0.010873 12.39571 2.36720 2.32316 0.044342 0.011847 0.060545 8.23451 4.76593 2.32102 -0.016813 0.019614 0.042473 6.84848 7.16492 2.32077 0.009817 -0.012649 0.068080 5.46264 4.76645 2.32362 -0.001317 -0.013918 0.062448 15.16510 7.16341 2.32068 0.017631 -0.031519 0.070293 9.62171 2.36566 2.31968 0.009545 -0.009053 0.022870 13.77977 9.56562 2.31986 -0.010316 0.004599 0.050935 6.84869 2.36670 2.32209 -0.039737 -0.002465 0.035301 16.55103 9.56412 2.32085 0.011456 -0.034656 0.078406 5.46344 3.16186 4.58141 0.028659 0.005980 0.064112 4.08019 5.55895 4.57938 -0.019605 0.012595 -0.017633 2.69956 3.16263 4.58109 0.001069 -0.016575 0.105146 12.39154 5.55725 4.56641 -0.018539 -0.001093 0.095909 6.85359 0.76142 4.56861 0.010742 0.002414 0.120261 11.00744 7.95900 4.56953 -0.005563 0.002950 0.078462 4.07740 0.75782 4.56896 0.007889 -0.010370 0.064103 13.77946 7.96164 4.56468 0.002915 0.022512 0.108413 9.62053 5.55537 4.57161 0.007947 -0.014363 0.115194 8.23800 3.15939 4.56527 0.017418 -0.019557 0.131938 6.84952 5.55946 4.58038 0.023653 -0.030381 0.045743 11.00701 3.15749 4.56881 -0.009591 0.016331 0.126808 8.23477 7.96104 4.56884 0.005107 0.019294 0.056025 1.30354 0.76032 4.56588 0.001254 -0.002844 0.094004 5.46303 7.95646 4.57535 0.017931 -0.003633 0.111362 9.62157 0.76216 4.56982 -0.016637 -0.005189 0.129039 6.87118 3.93742 6.87367 -0.013036 -0.040952 -0.001201 5.46446 1.53672 6.86628 -0.006338 0.041796 0.014563 4.06619 3.94166 6.88400 -0.013601 0.080548 -0.162358 8.23812 1.55046 6.88951 0.006764 0.034023 0.141666 5.46884 6.37056 6.87060 0.024758 -0.031343 -0.246995 15.15911 8.76157 6.87000 0.003670 -0.011163 0.013741 13.75828 6.36247 6.85709 -0.004412 0.019186 -0.121190 12.38992 8.75262 6.87196 0.005131 0.018841 -0.032115 2.68719 1.54027 6.86738 0.008483 0.015542 0.018167 12.38295 3.95002 6.86992 0.000260 0.011756 0.004617 11.00818 1.54992 6.87454 -0.008857 0.003864 -0.040826 9.62552 3.94815 6.88992 -0.037003 -0.015089 0.127038 9.62166 8.74851 6.87321 -0.001606 -0.001443 -0.022874 8.24945 6.35687 6.87934 -0.024293 -0.072221 0.216788 6.85568 8.75729 6.87002 0.002185 -0.001971 -0.000020 11.00522 6.35193 6.87603 -0.007815 -0.007621 -0.039529 8.18330 3.33635 9.28841 0.566877 1.363558 0.573308 8.04868 5.46639 8.96100 -0.019783 -0.777690 1.592805 5.55139 4.73872 9.43600 -0.163358 0.003617 0.122452 4.79222 6.02812 9.39700 -0.341600 0.592777 0.219173 7.55931 4.89884 9.74838 0.578196 0.398779 -5.091455 4.68172 5.10486 9.12803 0.204316 -0.527582 -0.091207 8.96293 3.61004 10.94363 -2.736173 -0.967716 0.062709 6.16889 5.00844 11.28442 0.657774 -2.199469 2.246218 7.61094 4.41329 11.37733 1.228145 2.130544 -0.018983 ----------------------------------------------------------------------------------- total drift: 0.000361 -0.000255 0.002641 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -449.0673865090 eV energy without entropy= -449.0655913218 energy(sigma->0) = -449.06678811 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.376 0.216 7.202 7.794 2 0.376 0.215 7.203 7.794 3 0.376 0.216 7.202 7.793 4 0.376 0.216 7.203 7.794 5 0.376 0.215 7.203 7.794 6 0.376 0.215 7.205 7.796 7 0.376 0.215 7.203 7.794 8 0.375 0.215 7.203 7.794 9 0.376 0.216 7.203 7.795 10 0.376 0.216 7.203 7.795 11 0.376 0.216 7.202 7.794 12 0.376 0.216 7.203 7.795 13 0.376 0.215 7.203 7.795 14 0.376 0.215 7.203 7.794 15 0.376 0.216 7.203 7.794 16 0.376 0.216 7.203 7.794 17 0.367 0.276 7.197 7.841 18 0.367 0.276 7.198 7.840 19 0.366 0.275 7.198 7.840 20 0.366 0.275 7.199 7.841 21 0.366 0.275 7.198 7.840 22 0.366 0.275 7.199 7.840 23 0.366 0.275 7.199 7.841 24 0.366 0.276 7.197 7.839 25 0.366 0.275 7.198 7.840 26 0.366 0.275 7.199 7.840 27 0.366 0.275 7.199 7.840 28 0.366 0.276 7.199 7.842 29 0.367 0.276 7.196 7.839 30 0.367 0.276 7.197 7.840 31 0.366 0.275 7.199 7.840 32 0.367 0.276 7.197 7.840 33 0.365 0.274 7.196 7.835 34 0.365 0.273 7.201 7.839 35 0.366 0.275 7.192 7.833 36 0.366 0.274 7.197 7.837 37 0.366 0.273 7.198 7.836 38 0.365 0.273 7.198 7.836 39 0.366 0.273 7.197 7.836 40 0.366 0.274 7.197 7.837 41 0.365 0.273 7.198 7.837 42 0.366 0.273 7.198 7.837 43 0.366 0.273 7.199 7.837 44 0.366 0.274 7.198 7.837 45 0.366 0.272 7.201 7.839 46 0.366 0.274 7.197 7.837 47 0.366 0.275 7.192 7.833 48 0.366 0.273 7.198 7.838 49 0.368 0.214 7.217 7.799 50 0.375 0.214 7.205 7.794 51 0.356 0.210 7.210 7.776 52 0.372 0.215 7.201 7.788 53 0.363 0.214 7.216 7.793 54 0.375 0.214 7.204 7.793 55 0.374 0.212 7.212 7.798 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 7.792 59 0.375 0.214 7.202 7.791 60 0.372 0.216 7.202 7.790 61 0.376 0.215 7.201 7.792 62 0.382 0.223 7.208 7.813 63 0.375 0.215 7.202 7.792 64 0.376 0.215 7.201 7.792 65 0.615 0.098 0.033 0.746 66 1.007 0.533 0.259 1.799 67 1.142 0.658 0.352 2.152 68 1.183 0.650 0.365 2.198 69 0.153 0.629 0.000 0.782 70 0.148 0.639 0.000 0.787 71 0.158 0.607 0.000 0.765 72 0.157 0.616 0.000 0.773 73 0.533 0.634 0.093 1.259 -------------------------------------------------- tot 28.79 20.73 461.96 511.48 magnetization (x) # of ion s p d tot ------------------------------------------ 1 -0.000 0.000 -0.000 -0.000 2 -0.000 0.000 -0.000 -0.000 3 -0.000 0.000 -0.000 -0.000 4 -0.000 0.000 -0.000 -0.000 5 -0.000 0.000 -0.000 -0.000 6 -0.000 0.000 -0.000 -0.000 7 -0.000 0.000 -0.000 -0.000 8 -0.000 0.000 -0.000 -0.000 9 -0.000 0.000 -0.000 -0.000 10 -0.000 0.000 -0.000 -0.000 11 -0.000 0.000 -0.000 -0.000 12 -0.000 0.000 -0.000 -0.000 13 -0.000 0.000 -0.000 -0.000 14 -0.000 0.000 -0.000 -0.000 15 -0.000 0.000 -0.000 -0.000 16 -0.000 0.000 -0.000 -0.000 17 -0.000 0.000 -0.000 -0.000 18 -0.000 0.000 -0.000 -0.000 19 -0.000 0.000 -0.000 -0.000 20 -0.000 0.000 -0.000 -0.000 21 -0.000 0.000 -0.000 -0.000 22 -0.000 0.000 -0.000 -0.000 23 -0.000 0.000 -0.000 -0.000 24 -0.000 0.000 -0.000 -0.000 25 -0.000 0.000 -0.000 -0.000 26 -0.000 0.000 -0.000 -0.000 27 -0.000 0.000 -0.000 -0.000 28 -0.000 0.000 -0.000 -0.000 29 -0.000 0.000 -0.000 -0.000 30 -0.000 0.000 -0.000 -0.000 31 -0.000 0.000 -0.000 -0.000 32 -0.000 0.000 -0.000 -0.000 33 -0.000 0.000 -0.000 -0.000 34 -0.000 0.000 -0.000 -0.000 35 -0.000 0.000 -0.000 -0.000 36 -0.000 0.000 -0.000 -0.000 37 -0.000 0.000 -0.000 -0.000 38 -0.000 0.000 -0.000 -0.000 39 -0.000 0.000 -0.000 -0.000 40 -0.000 0.000 -0.000 -0.000 41 -0.000 0.000 -0.000 -0.000 42 -0.000 0.000 -0.000 -0.000 43 -0.000 0.000 -0.000 -0.000 44 -0.000 0.000 -0.000 -0.000 45 -0.000 0.000 -0.000 -0.000 46 -0.000 0.000 -0.000 -0.000 47 -0.000 0.000 -0.000 -0.000 48 -0.000 0.000 -0.000 -0.000 49 -0.000 0.000 -0.000 -0.000 50 0.000 0.000 -0.000 -0.000 51 -0.000 0.000 -0.000 -0.000 52 0.000 0.000 -0.000 -0.000 53 -0.000 0.000 -0.000 -0.000 54 0.000 0.000 -0.000 -0.000 55 0.000 0.000 -0.000 -0.000 56 0.000 0.000 -0.000 -0.000 57 0.000 0.000 -0.000 -0.000 58 0.000 0.000 -0.000 -0.000 59 0.000 0.000 -0.000 -0.000 60 0.000 0.000 -0.000 -0.000 61 0.000 0.000 -0.000 -0.000 62 -0.000 0.000 -0.000 -0.000 63 0.000 0.000 -0.000 -0.000 64 0.000 0.000 -0.000 -0.000 65 0.000 -0.000 -0.000 0.000 66 0.000 0.000 0.000 0.000 67 0.000 -0.000 -0.000 -0.000 68 -0.000 -0.000 -0.000 -0.000 69 0.000 0.000 0.000 0.000 70 -0.000 -0.000 0.000 -0.000 71 0.000 -0.000 0.000 -0.000 72 0.000 -0.000 0.000 -0.000 73 -0.000 0.000 0.000 0.000 -------------------------------------------------- tot -0.00 0.00 -0.00 -0.00 total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 6508.979 User time (sec): 5203.713 System time (sec): 1305.266 Elapsed time (sec): 6520.155 Maximum memory used (kb): 213508. Average memory used (kb): N/A Minor page faults: 368527 Major page faults: 8 Voluntary context switches: 3629