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 2024.09.26 23:37:34 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- 3 2.77 10 2.77 11 2.77 2 2.77 7 2.77 5 2.77 19 2.79 17 2.80 18 2.80 2 0.411 0.913 0.000- 11 2.77 15 2.77 1 2.77 3 2.77 8 2.77 4 2.77 23 2.80 19 2.80 21 2.81 3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 7 2.77 12 2.77 14 2.77 26 2.79 19 2.80 25 2.80 4 0.161 0.913 0.001- 6 2.77 9 2.77 12 2.77 8 2.77 3 2.77 2 2.77 26 2.79 23 2.80 32 2.80 5 0.911 0.413 0.001- 7 2.77 6 2.77 8 2.77 1 2.77 16 2.77 10 2.77 20 2.79 18 2.79 24 2.81 6 0.911 0.163 0.001- 4 2.77 9 2.77 5 2.77 8 2.77 7 2.77 13 2.77 29 2.79 24 2.80 32 2.81 7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 6 2.77 3 2.77 13 2.77 25 2.79 18 2.80 29 2.80 8 0.161 0.163 0.001- 16 2.77 15 2.77 2 2.77 4 2.77 6 2.77 5 2.77 23 2.79 24 2.80 22 2.81 9 0.911 0.913 0.001- 13 2.77 6 2.77 12 2.77 10 2.77 4 2.77 11 2.77 28 2.79 30 2.80 32 2.80 10 0.911 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 28 2.80 20 2.80 17 2.80 11 0.661 0.913 0.001- 2 2.77 10 2.77 13 2.77 15 2.77 1 2.77 9 2.77 21 2.80 17 2.80 30 2.80 12 0.161 0.663 0.000- 9 2.77 4 2.77 10 2.77 16 2.77 3 2.77 14 2.78 26 2.80 28 2.80 27 2.80 13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.77 29 2.80 31 2.80 30 2.80 14 0.411 0.413 0.001- 7 2.77 13 2.77 15 2.77 16 2.77 3 2.77 12 2.78 27 2.79 25 2.79 31 2.81 15 0.411 0.163 0.001- 2 2.77 8 2.77 11 2.77 13 2.77 14 2.77 16 2.77 31 2.80 22 2.80 21 2.80 16 0.161 0.413 0.001- 8 2.77 15 2.77 5 2.77 14 2.77 12 2.77 10 2.78 27 2.79 20 2.79 22 2.81 17 0.744 0.746 0.080- 19 2.77 40 2.77 36 2.77 21 2.77 30 2.77 38 2.77 28 2.77 20 2.77 18 2.77 1 2.80 10 2.80 11 2.80 18 0.745 0.496 0.080- 41 2.75 36 2.76 20 2.77 25 2.77 17 2.77 24 2.77 29 2.77 44 2.78 19 2.78 5 2.79 7 2.80 1 2.80 19 0.495 0.746 0.080- 45 2.76 41 2.77 21 2.77 17 2.77 23 2.77 38 2.77 26 2.78 25 2.78 18 2.78 1 2.79 3 2.80 2 2.80 20 0.995 0.496 0.079- 34 2.75 18 2.77 24 2.77 36 2.77 28 2.77 17 2.77 22 2.77 27 2.77 35 2.78 5 2.79 16 2.79 10 2.80 21 0.495 0.996 0.080- 19 2.77 23 2.77 30 2.77 17 2.77 38 2.77 39 2.77 31 2.77 37 2.77 22 2.77 15 2.80 11 2.80 2 2.81 22 0.245 0.246 0.080- 33 2.76 27 2.76 35 2.76 31 2.77 39 2.77 23 2.77 24 2.77 21 2.77 20 2.77 15 2.80 8 2.81 16 2.81 23 0.245 0.996 0.080- 45 2.75 24 2.76 21 2.77 22 2.77 19 2.77 39 2.78 32 2.78 26 2.78 46 2.78 8 2.79 4 2.80 2 2.80 24 0.995 0.246 0.080- 44 2.76 35 2.76 23 2.76 20 2.77 22 2.77 46 2.77 18 2.77 32 2.78 29 2.78 8 2.80 6 2.80 5 2.81 25 0.495 0.496 0.079- 43 2.75 41 2.77 42 2.77 31 2.77 18 2.77 27 2.77 29 2.77 26 2.78 19 2.78 7 2.79 14 2.79 3 2.80 26 0.244 0.746 0.079- 43 2.75 45 2.77 32 2.77 28 2.77 27 2.77 25 2.78 19 2.78 47 2.78 23 2.78 4 2.79 3 2.79 12 2.80 27 0.245 0.496 0.079- 43 2.76 34 2.76 22 2.76 31 2.77 20 2.77 25 2.77 28 2.77 26 2.77 33 2.78 16 2.79 14 2.79 12 2.80 28 0.995 0.746 0.080- 34 2.76 20 2.77 32 2.77 17 2.77 26 2.77 40 2.77 30 2.77 27 2.77 47 2.78 9 2.79 10 2.80 12 2.80 29 0.745 0.245 0.080- 42 2.75 44 2.77 32 2.77 30 2.77 18 2.77 31 2.77 25 2.77 24 2.78 48 2.78 6 2.79 13 2.80 7 2.80 30 0.744 0.996 0.080- 40 2.76 21 2.77 37 2.77 31 2.77 17 2.77 29 2.77 28 2.77 48 2.77 32 2.77 9 2.80 13 2.80 11 2.80 31 0.495 0.246 0.080- 42 2.76 22 2.77 33 2.77 27 2.77 30 2.77 21 2.77 25 2.77 29 2.77 37 2.78 15 2.80 13 2.80 14 2.81 32 0.995 0.996 0.080- 47 2.76 48 2.77 26 2.77 46 2.77 29 2.77 28 2.77 30 2.77 23 2.78 24 2.78 9 2.80 4 2.80 6 2.81 33 0.329 0.329 0.158- 49 2.75 22 2.76 31 2.77 37 2.77 39 2.77 43 2.77 34 2.77 35 2.78 42 2.78 27 2.78 51 2.79 50 2.82 34 0.078 0.579 0.157- 20 2.75 28 2.76 27 2.76 35 2.77 36 2.77 33 2.77 40 2.78 47 2.78 43 2.78 53 2.79 55 2.80 51 2.81 35 0.078 0.329 0.158- 24 2.76 44 2.76 22 2.76 39 2.77 46 2.77 51 2.77 34 2.77 36 2.77 33 2.78 20 2.78 58 2.81 57 2.81 36 0.828 0.578 0.157- 18 2.76 41 2.76 17 2.77 20 2.77 34 2.77 35 2.77 44 2.77 38 2.78 55 2.78 40 2.78 58 2.81 64 2.81 37 0.578 0.079 0.158- 40 2.77 33 2.77 30 2.77 39 2.77 38 2.77 21 2.77 42 2.77 31 2.78 48 2.78 52 2.80 50 2.80 56 2.80 38 0.578 0.829 0.158- 21 2.77 41 2.77 37 2.77 17 2.77 45 2.77 40 2.77 19 2.77 39 2.77 36 2.78 64 2.80 61 2.80 56 2.81 39 0.328 0.079 0.158- 45 2.76 35 2.77 22 2.77 33 2.77 37 2.77 46 2.77 21 2.77 38 2.77 23 2.78 50 2.80 61 2.80 57 2.81 40 0.828 0.830 0.157- 30 2.76 48 2.77 37 2.77 17 2.77 28 2.77 47 2.77 38 2.77 55 2.78 34 2.78 36 2.78 54 2.81 56 2.81 41 0.579 0.579 0.157- 18 2.75 36 2.76 62 2.76 19 2.77 25 2.77 38 2.77 42 2.77 43 2.78 44 2.78 45 2.80 60 2.80 64 2.82 42 0.579 0.328 0.157- 29 2.75 31 2.76 48 2.76 44 2.77 25 2.77 37 2.77 41 2.77 33 2.78 49 2.78 43 2.78 60 2.80 52 2.82 43 0.328 0.579 0.157- 25 2.75 26 2.75 27 2.76 47 2.77 33 2.77 41 2.78 34 2.78 42 2.78 45 2.78 62 2.79 53 2.79 49 2.80 44 0.830 0.328 0.157- 46 2.76 24 2.76 35 2.76 29 2.77 48 2.77 42 2.77 36 2.77 18 2.78 60 2.78 41 2.78 58 2.80 59 2.81 45 0.327 0.831 0.157- 23 2.75 46 2.76 39 2.76 62 2.76 19 2.76 26 2.77 47 2.77 38 2.77 43 2.78 41 2.80 63 2.82 61 2.82 46 0.078 0.079 0.158- 44 2.76 45 2.76 35 2.77 32 2.77 48 2.77 39 2.77 47 2.77 24 2.77 23 2.78 57 2.80 63 2.80 59 2.81 47 0.078 0.829 0.158- 53 2.76 32 2.76 48 2.77 45 2.77 40 2.77 46 2.77 43 2.77 28 2.78 26 2.78 34 2.78 63 2.81 54 2.81 48 0.828 0.079 0.158- 42 2.76 44 2.77 40 2.77 32 2.77 47 2.77 46 2.77 30 2.77 37 2.78 29 2.78 52 2.80 54 2.80 59 2.80 49 0.412 0.411 0.235- 66 2.74 33 2.75 52 2.77 50 2.78 42 2.78 53 2.79 60 2.79 51 2.80 43 2.80 62 2.82 50 0.412 0.161 0.237- 61 2.75 56 2.76 57 2.77 49 2.78 52 2.78 51 2.79 39 2.80 37 2.80 33 2.82 51 0.159 0.412 0.236- 58 2.75 57 2.76 35 2.77 55 2.78 50 2.79 33 2.79 53 2.79 49 2.80 34 2.81 52 0.662 0.161 0.237- 54 2.76 56 2.77 59 2.77 49 2.77 50 2.78 60 2.78 48 2.80 37 2.80 42 2.82 53 0.161 0.663 0.235- 47 2.76 54 2.77 63 2.77 68 2.78 49 2.79 34 2.79 55 2.79 43 2.79 62 2.79 51 2.79 54 0.911 0.912 0.237- 52 2.76 59 2.77 53 2.77 56 2.77 55 2.77 63 2.78 48 2.80 40 2.81 47 2.81 55 0.910 0.663 0.236- 64 2.75 56 2.76 54 2.77 58 2.78 40 2.78 36 2.78 51 2.78 53 2.79 34 2.80 56 0.661 0.912 0.237- 55 2.76 50 2.76 52 2.77 61 2.77 64 2.77 54 2.77 37 2.80 38 2.81 40 2.81 57 0.161 0.161 0.237- 63 2.76 51 2.76 61 2.76 59 2.77 50 2.77 58 2.77 46 2.80 39 2.81 35 2.81 58 0.911 0.412 0.237- 60 2.74 51 2.75 59 2.77 64 2.77 57 2.77 55 2.78 44 2.80 35 2.81 36 2.81 59 0.912 0.161 0.237- 60 2.76 63 2.76 57 2.77 54 2.77 52 2.77 58 2.77 48 2.80 46 2.81 44 2.81 60 0.664 0.412 0.236- 58 2.74 59 2.76 64 2.77 44 2.78 52 2.78 49 2.79 42 2.80 41 2.80 62 2.80 61 0.411 0.913 0.237- 62 2.74 50 2.75 57 2.76 56 2.77 63 2.77 64 2.78 39 2.80 38 2.80 45 2.82 62 0.412 0.665 0.234- 66 2.15 61 2.74 64 2.75 45 2.76 41 2.76 63 2.76 43 2.79 53 2.79 60 2.80 49 2.82 63 0.161 0.913 0.237- 57 2.76 62 2.76 59 2.76 61 2.77 53 2.77 54 2.78 46 2.80 47 2.81 45 2.82 64 0.662 0.662 0.237- 55 2.75 62 2.75 56 2.77 60 2.77 58 2.77 61 2.78 38 2.80 36 2.81 41 2.82 65 0.549 0.393 0.322- 69 1.15 66 1.77 66 0.452 0.566 0.300- 69 1.11 65 1.77 62 2.15 49 2.74 67 0.251 0.502 0.328- 70 1.00 68 1.59 68 0.103 0.640 0.327- 70 0.99 67 1.59 53 2.78 69 0.443 0.494 0.325- 66 1.11 65 1.15 70 0.151 0.539 0.320- 68 0.99 67 1.00 71 0.605 0.373 0.375- 72 0.319 0.511 0.395- 73 0.476 0.422 0.405- 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) 0.660851980 0.663113130 0.000668600 0.411072910 0.913075280 0.000488350 0.411058050 0.663162980 0.000656050 0.160836260 0.913169160 0.000816840 0.910868630 0.412956550 0.000723230 0.911233130 0.162763590 0.001015750 0.661142840 0.412936870 0.000757910 0.161148740 0.163073320 0.000773120 0.910856960 0.913067250 0.000945950 0.910603470 0.663200450 0.000543580 0.660871780 0.912960690 0.000714870 0.160811630 0.663149870 0.000496770 0.661125530 0.162668820 0.000883270 0.411234800 0.412792070 0.000638650 0.411089850 0.162854460 0.000935570 0.161036800 0.412823400 0.000657960 0.744470900 0.745935170 0.079770130 0.744908230 0.495636480 0.079725020 0.494623310 0.746238240 0.079614740 0.994527010 0.495865300 0.079458700 0.494738520 0.995814530 0.079929570 0.245055130 0.246211060 0.080064120 0.244705700 0.996491340 0.079612130 0.995259930 0.245748770 0.079935610 0.494844210 0.495752580 0.079465690 0.244372210 0.746008610 0.079442000 0.244732810 0.495657170 0.079360890 0.994521430 0.745771180 0.079610460 0.745019850 0.245440050 0.079828760 0.744421880 0.995848720 0.080032770 0.494657840 0.245844940 0.079934730 0.994820100 0.995580010 0.080197210 0.328589550 0.328835000 0.157721410 0.077836240 0.578572980 0.156714870 0.078227920 0.328606550 0.157619540 0.828078370 0.578288340 0.157317290 0.578062480 0.078844090 0.157900480 0.578035730 0.828927910 0.157698480 0.327960410 0.079311870 0.157792500 0.827796760 0.829517520 0.157482090 0.578940800 0.578641060 0.157023370 0.579420240 0.328233430 0.157142050 0.328290800 0.579186850 0.156517990 0.829508500 0.327522090 0.157463910 0.327027850 0.830942890 0.156853770 0.078096250 0.079092520 0.157891040 0.078038580 0.829071400 0.157628220 0.828494460 0.078627860 0.157948450 0.412025760 0.410946850 0.235158110 0.411633950 0.160803780 0.237136280 0.159488050 0.411630260 0.235947470 0.662021890 0.161247810 0.236925350 0.161080070 0.662867710 0.235079630 0.911024250 0.912135750 0.237168600 0.909585020 0.662819910 0.235555520 0.661278910 0.912060060 0.237080880 0.161267820 0.161414610 0.237148760 0.911100660 0.411706680 0.236823190 0.911697080 0.161484190 0.237283260 0.663603940 0.411556530 0.235889960 0.411364960 0.912738550 0.236903820 0.411969880 0.665126400 0.234421720 0.161432310 0.912695290 0.236960300 0.661602840 0.662302220 0.236847890 0.548534170 0.393183360 0.321818540 0.452293490 0.565784260 0.300476370 0.251223230 0.501923300 0.327807910 0.103339050 0.639769050 0.326667980 0.443452640 0.494117740 0.325087700 0.151111710 0.538759920 0.320013470 0.605012660 0.373103120 0.375307920 0.319316380 0.510779130 0.395292080 0.475776030 0.421528570 0.404564210 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) 0.66085198 0.66311313 0.00066860 0.41107291 0.91307528 0.00048835 0.41105805 0.66316298 0.00065605 0.16083626 0.91316916 0.00081684 0.91086863 0.41295655 0.00072323 0.91123313 0.16276359 0.00101575 0.66114284 0.41293687 0.00075791 0.16114874 0.16307332 0.00077312 0.91085696 0.91306725 0.00094595 0.91060347 0.66320045 0.00054358 0.66087178 0.91296069 0.00071487 0.16081163 0.66314987 0.00049677 0.66112553 0.16266882 0.00088327 0.41123480 0.41279207 0.00063865 0.41108985 0.16285446 0.00093557 0.16103680 0.41282340 0.00065796 0.74447090 0.74593517 0.07977013 0.74490823 0.49563648 0.07972502 0.49462331 0.74623824 0.07961474 0.99452701 0.49586530 0.07945870 0.49473852 0.99581453 0.07992957 0.24505513 0.24621106 0.08006412 0.24470570 0.99649134 0.07961213 0.99525993 0.24574877 0.07993561 0.49484421 0.49575258 0.07946569 0.24437221 0.74600861 0.07944200 0.24473281 0.49565717 0.07936089 0.99452143 0.74577118 0.07961046 0.74501985 0.24544005 0.07982876 0.74442188 0.99584872 0.08003277 0.49465784 0.24584494 0.07993473 0.99482010 0.99558001 0.08019721 0.32858955 0.32883500 0.15772141 0.07783624 0.57857298 0.15671487 0.07822792 0.32860655 0.15761954 0.82807837 0.57828834 0.15731729 0.57806248 0.07884409 0.15790048 0.57803573 0.82892791 0.15769848 0.32796041 0.07931187 0.15779250 0.82779676 0.82951752 0.15748209 0.57894080 0.57864106 0.15702337 0.57942024 0.32823343 0.15714205 0.32829080 0.57918685 0.15651799 0.82950850 0.32752209 0.15746391 0.32702785 0.83094289 0.15685377 0.07809625 0.07909252 0.15789104 0.07803858 0.82907140 0.15762822 0.82849446 0.07862786 0.15794845 0.41202576 0.41094685 0.23515811 0.41163395 0.16080378 0.23713628 0.15948805 0.41163026 0.23594747 0.66202189 0.16124781 0.23692535 0.16108007 0.66286771 0.23507963 0.91102425 0.91213575 0.23716860 0.90958502 0.66281991 0.23555552 0.66127891 0.91206006 0.23708088 0.16126782 0.16141461 0.23714876 0.91110066 0.41170668 0.23682319 0.91169708 0.16148419 0.23728326 0.66360394 0.41155653 0.23588996 0.41136496 0.91273855 0.23690382 0.41196988 0.66512640 0.23442172 0.16143231 0.91269529 0.23696030 0.66160284 0.66230222 0.23684789 0.54853417 0.39318336 0.32181854 0.45229349 0.56578426 0.30047637 0.25122323 0.50192330 0.32780791 0.10333905 0.63976905 0.32666798 0.44345264 0.49411774 0.32508770 0.15111171 0.53875992 0.32001347 0.60501266 0.37310312 0.37530792 0.31931638 0.51077913 0.39529208 0.47577603 0.42152857 0.40456421 position of ions in cartesian coordinates (Angst): 11.00273319 6.36690488 0.01942444 9.61911034 8.76692557 0.01418775 8.23356944 6.36738352 0.01905983 6.84528227 8.76782697 0.02373117 12.38791226 3.96501736 0.02101158 11.00502146 1.56278054 0.02950999 9.61911853 3.96482840 0.02201911 2.69062849 1.56575442 0.02246100 15.16012115 8.76684847 0.02748213 13.77218681 6.36774329 0.01579231 12.38796998 8.76582533 0.02076870 5.45903996 6.36725764 0.01443237 8.23157838 1.56187060 0.02566112 6.84761062 3.96343810 0.01855432 5.46048712 1.56365303 0.02718056 4.07386431 3.96373892 0.01911532 12.38892749 7.16212372 2.31751467 11.00625805 4.75887172 2.31620411 9.62057253 7.16503365 2.31300021 13.77502472 4.76106875 2.30846688 11.00536335 9.56134950 2.32214678 4.08176001 2.36400446 2.32605579 8.23702656 9.56784791 2.31292439 12.39664224 2.35956577 2.32232226 8.23446708 4.75998646 2.30866995 6.84479089 7.16282885 2.30798170 5.46097833 4.75907038 2.30562526 15.16030342 7.16054916 2.31287587 9.62054436 2.35660158 2.31921801 13.77376709 9.56167777 2.32514499 6.84705050 2.36048915 2.32229669 16.54841731 9.55909774 2.32992237 5.46591931 3.15732124 4.58218736 4.07025248 5.55518955 4.55294494 2.68891878 3.15512776 4.57922779 12.38653339 5.55245657 4.57044670 6.84598859 0.75702440 4.58738977 11.00374360 7.95898153 4.58152118 4.07572530 0.76151581 4.58425269 13.77608741 7.96464270 4.57523453 9.62632557 5.55584322 4.56190761 8.24351909 3.15154524 4.56535555 6.85041988 5.56108365 4.54722510 11.01227911 3.14471528 4.57470636 8.23201450 7.97832844 4.55698032 1.30429061 0.75940971 4.58711552 5.46112108 7.96035926 4.57947996 9.62130403 0.75494826 4.58878342 6.84615103 3.94572116 6.83191025 5.45515166 1.54396335 6.88938086 4.05007937 3.95228294 6.85484307 8.23363894 1.54822672 6.88325284 5.46045198 6.36454847 6.82963022 15.15681216 8.75790464 6.89031984 13.75878586 6.36408952 6.84345597 12.38749119 8.75717790 6.88777136 2.68275374 1.54982826 6.88974344 12.38355616 3.95301669 6.88028484 11.00307294 1.55049633 6.89365099 9.63875265 3.95157502 6.85317226 9.62048162 8.76369245 6.88262734 8.25456292 6.38623537 6.81051635 6.84926374 8.76327709 6.88426822 11.00656266 6.35911890 6.88100244 8.26113499 3.77516436 9.34960476 8.15092861 5.43239819 8.72956324 5.56767294 4.81923486 9.52361040 4.69223687 6.14276585 9.49049268 7.65563128 4.74428949 9.44458174 4.66194855 5.17292300 9.29716312 8.77599252 3.58236320 10.90360025 6.37170666 4.90426443 11.48418830 7.61160307 4.04732193 11.75356604 -------------------------------------------------------------------------------------------------------- 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 4619 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.122 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8992 total energy-change (2. order) : 0.4216507E+04 (-0.2537442E+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 238, dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem Tr[quadrupol] -14402.361688 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005127 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65741916 Ewald energy TEWEN = 352949.87772989 -Hartree energ DENC = -403453.94629721 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.86222449 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00281573 eigenvalues EBANDS = 2480.25608231 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4216.50689992 eV energy without entropy = 4216.50971566 energy(sigma->0) = 4216.50783850 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11016 total energy-change (2. order) :-0.4319378E+04 (-0.3914996E+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 238, dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem Tr[quadrupol] -14402.361688 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005127 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65741916 Ewald energy TEWEN = 352949.87772989 -Hartree energ DENC = -403453.94629721 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.86222449 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00259330 eigenvalues EBANDS = -1839.12251161 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -102.87147155 eV energy without entropy = -102.86887826 energy(sigma->0) = -102.87060712 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10272 total energy-change (2. order) :-0.3229735E+03 (-0.3013001E+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 238, dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem Tr[quadrupol] -14402.361688 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005127 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65741916 Ewald energy TEWEN = 352949.87772989 -Hartree energ DENC = -403453.94629721 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.86222449 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01048059 eigenvalues EBANDS = -2162.10904556 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -425.84493162 eV energy without entropy = -425.85541221 energy(sigma->0) = -425.84842515 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10688 total energy-change (2. order) :-0.8610305E+01 (-0.8505919E+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 238, dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem Tr[quadrupol] -14402.361688 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005127 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65741916 Ewald energy TEWEN = 352949.87772989 -Hartree energ DENC = -403453.94629721 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.86222449 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01380521 eigenvalues EBANDS = -2170.72267510 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.45523654 eV energy without entropy = -434.46904174 energy(sigma->0) = -434.45983827 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11120 total energy-change (2. order) :-0.2958713E+00 (-0.2951487E+00) number of electron 674.0000009 magnetization 69.8687594 augmentation part 188.2108536 magnetization 53.6136390 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem Tr[quadrupol] -14402.361688 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005127 eV (added to PSCEN) Broyden mixing: rms(total) = 0.97358E+01 rms(broyden)= 0.97354E+01 rms(prec ) = 0.98155E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65741916 Ewald energy TEWEN = 352949.87772989 -Hartree energ DENC = -403453.94629721 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.86222449 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01351783 eigenvalues EBANDS = -2171.01825903 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.75110785 eV energy without entropy = -434.76462568 energy(sigma->0) = -434.75561379 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9667 total energy-change (2. order) : 0.4380815E+02 (-0.1098271E+02) number of electron 674.0000009 magnetization 67.5484792 augmentation part 199.7809360 magnetization 51.5175277 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.939991 electrons x Angstroem Tr[quadrupol] -14389.044973 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.025850 eV added-field ion interaction 10.698425 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75806E+01 rms(broyden)= 0.75795E+01 rms(prec ) = 0.82812E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7991 0.7991 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.32486752 Ewald energy TEWEN = 352949.87772989 -Hartree energ DENC = -402601.96170477 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.87591324 PAW double counting = 51866.92718671 -50158.83500320 entropy T*S EENTRO = -0.00354782 eigenvalues EBANDS = -2904.09903694 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.94296207 eV energy without entropy = -390.93941426 energy(sigma->0) = -390.94177947 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11384 total energy-change (2. order) :-0.4276169E+03 (-0.4192663E+02) number of electron 674.0000008 magnetization 66.1641370 augmentation part 181.2725473 magnetization 46.0459750 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -6.848098 electrons x Angstroem Tr[quadrupol] -14399.597584 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.371982 eV added-field ion interaction -302.695564 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14820E+02 rms(broyden)= 0.14819E+02 rms(prec ) = 0.20383E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5384 0.9428 0.1340 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1049.58474677 Ewald energy TEWEN = 352949.87772989 -Hartree energ DENC = -403431.60245583 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.62581095 PAW double counting = 54983.28021558 -53301.04000811 entropy T*S EENTRO = 0.00350220 eigenvalues EBANDS = -2153.23999720 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -818.55982243 eV energy without entropy = -818.56332464 energy(sigma->0) = -818.56098983 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9968 total energy-change (2. order) : 0.3347003E+03 (-0.1071325E+02) number of electron 674.0000009 magnetization 62.8487288 augmentation part 194.9791983 magnetization 51.7962977 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 1.535664 electrons x Angstroem Tr[quadrupol] -14406.474325 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.068992 eV added-field ion interaction 63.296664 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87279E+01 rms(broyden)= 0.87275E+01 rms(prec ) = 0.98527E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5976 1.3211 0.3287 0.1431 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1416.87996392 Ewald energy TEWEN = 352949.87772989 -Hartree energ DENC = -403240.49568619 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.96450570 PAW double counting = 56657.49588241 -54997.78969533 entropy T*S EENTRO = 0.00898761 eigenvalues EBANDS = -2353.75187836 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -483.85955704 eV energy without entropy = -483.86854464 energy(sigma->0) = -483.86255291 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10214 total energy-change (2. order) : 0.7719970E+02 (-0.7031323E+01) number of electron 674.0000009 magnetization 59.5864867 augmentation part 200.4521595 magnetization 50.3980229 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.293156 electrons x Angstroem Tr[quadrupol] -14381.621696 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002514 eV added-field ion interaction -13.832586 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56999E+01 rms(broyden)= 0.56997E+01 rms(prec ) = 0.76963E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7200 1.7754 0.6580 0.3308 0.1159 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.81719262 Ewald energy TEWEN = 352949.87772989 -Hartree energ DENC = -402494.74650254 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.21038799 PAW double counting = 59726.94790319 -58102.62928468 entropy T*S EENTRO = -0.00641420 eigenvalues EBANDS = -2916.08150239 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.65985680 eV energy without entropy = -406.65344261 energy(sigma->0) = -406.65771874 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10224 total energy-change (2. order) : 0.3654792E+02 (-0.3268621E+01) number of electron 674.0000009 magnetization 57.5473118 augmentation part 200.2720050 magnetization 41.7187996 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -1.589964 electrons x Angstroem Tr[quadrupol] -14407.329140 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.073958 eV added-field ion interaction -51.303136 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31391E+01 rms(broyden)= 0.31390E+01 rms(prec ) = 0.41453E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7184 1.9443 0.6035 0.6035 0.3228 0.1178 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1302.27519934 Ewald energy TEWEN = 352949.87772989 -Hartree energ DENC = -403106.16967755 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.65674204 PAW double counting = 60823.78903593 -59197.78485733 entropy T*S EENTRO = 0.00719122 eigenvalues EBANDS = -2237.71393024 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -370.11193340 eV energy without entropy = -370.11912462 energy(sigma->0) = -370.11433047 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10323 total energy-change (2. order) :-0.8742945E+01 (-0.1706048E+01) number of electron 674.0000009 magnetization 56.3938337 augmentation part 200.8048096 magnetization 39.2261573 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.246027 electrons x Angstroem Tr[quadrupol] -14412.443125 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001771 eV added-field ion interaction 9.406615 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36785E+01 rms(broyden)= 0.36776E+01 rms(prec ) = 0.47669E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6775 2.1343 0.5685 0.4790 0.4790 0.1181 0.2862 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.05713627 Ewald energy TEWEN = 352949.87772989 -Hartree energ DENC = -403170.51752794 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.91900740 PAW double counting = 61404.89171328 -59783.59294420 entropy T*S EENTRO = -0.00504011 eigenvalues EBANDS = -2235.43558663 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.85487872 eV energy without entropy = -378.84983861 energy(sigma->0) = -378.85319869 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9980 total energy-change (2. order) : 0.6466580E+01 (-0.5103133E+00) number of electron 674.0000009 magnetization 55.0731486 augmentation part 200.8958779 magnetization 40.1868037 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.554366 electrons x Angstroem Tr[quadrupol] -14406.841222 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008991 eV added-field ion interaction 24.503764 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24882E+01 rms(broyden)= 0.24881E+01 rms(prec ) = 0.31103E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6655 2.0601 0.5629 0.5629 0.5388 0.5388 0.1180 0.2769 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1378.14706612 Ewald energy TEWEN = 352949.87772989 -Hartree energ DENC = -403055.07550534 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.81978807 PAW double counting = 61789.56936726 -60173.28850553 entropy T*S EENTRO = -0.01276023 eigenvalues EBANDS = -2353.37611263 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.38829908 eV energy without entropy = -372.37553885 energy(sigma->0) = -372.38404567 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10193 total energy-change (2. order) : 0.3538585E+01 (-0.1832017E+00) number of electron 674.0000009 magnetization 53.8352925 augmentation part 201.0602507 magnetization 37.6210561 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.700612 electrons x Angstroem Tr[quadrupol] -14401.218773 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014360 eV added-field ion interaction 22.606542 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15694E+01 rms(broyden)= 0.15694E+01 rms(prec ) = 0.19521E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6523 2.0702 0.7214 0.7214 0.1180 0.4703 0.4197 0.4197 0.2777 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1376.24447409 Ewald energy TEWEN = 352949.87772989 -Hartree energ DENC = -402950.00308711 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.86443621 PAW double counting = 61537.73055718 -59918.57337934 entropy T*S EENTRO = -0.00984372 eigenvalues EBANDS = -2455.93123484 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -368.84971433 eV energy without entropy = -368.83987060 energy(sigma->0) = -368.84643308 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10320 total energy-change (2. order) :-0.4192009E+01 (-0.1584048E+00) number of electron 674.0000009 magnetization 51.7210123 augmentation part 200.9816650 magnetization 36.3169183 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.728130 electrons x Angstroem Tr[quadrupol] -14397.399021 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015511 eV added-field ion interaction 19.149510 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13272E+01 rms(broyden)= 0.13271E+01 rms(prec ) = 0.14090E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6623 2.0649 0.9149 0.9149 0.4568 0.4568 0.4786 0.1180 0.3066 0.2494 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.78629191 Ewald energy TEWEN = 352949.87772989 -Hartree energ DENC = -402884.29494985 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.68732350 PAW double counting = 61589.01031554 -59970.20236588 entropy T*S EENTRO = -0.01198136 eigenvalues EBANDS = -2517.84472056 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.04172348 eV energy without entropy = -373.02974212 energy(sigma->0) = -373.03772970 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10696 total energy-change (2. order) :-0.7543277E+01 (-0.1909931E+00) number of electron 674.0000009 magnetization 49.5065952 augmentation part 200.9476814 magnetization 34.5272156 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.664078 electrons x Angstroem Tr[quadrupol] -14394.878139 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012902 eV added-field ion interaction 37.278677 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15964E+01 rms(broyden)= 0.15963E+01 rms(prec ) = 0.19551E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6696 1.8996 0.9447 0.9447 0.6653 0.6653 0.4896 0.4896 0.1180 0.2680 0.2107 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1390.91806785 Ewald energy TEWEN = 352949.87772989 -Hartree energ DENC = -402844.09353424 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.75876515 PAW double counting = 61662.10968185 -60043.47567854 entropy T*S EENTRO = -0.01457800 eigenvalues EBANDS = -2578.61608745 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.58500017 eV energy without entropy = -380.57042217 energy(sigma->0) = -380.58014084 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11113 total energy-change (2. order) :-0.4586507E+01 (-0.2559904E+00) number of electron 674.0000009 magnetization 47.6434496 augmentation part 200.3345862 magnetization 32.1631718 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.367203 electrons x Angstroem Tr[quadrupol] -14398.765117 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003945 eV added-field ion interaction 24.995694 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12086E+01 rms(broyden)= 0.12085E+01 rms(prec ) = 0.14686E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6809 1.5266 1.5266 0.8747 0.8747 0.6815 0.6815 0.1180 0.3616 0.3616 0.2839 0.1996 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1378.64404149 Ewald energy TEWEN = 352949.87772989 -Hartree energ DENC = -402959.44926183 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 360.95338535 PAW double counting = 61574.14844538 -59952.49893992 entropy T*S EENTRO = -0.00421733 eigenvalues EBANDS = -2455.79332315 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.17150680 eV energy without entropy = -385.16728947 energy(sigma->0) = -385.17010103 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10770 total energy-change (2. order) :-0.3498574E+01 (-0.1503781E+00) number of electron 674.0000009 magnetization 45.4940584 augmentation part 200.0059027 magnetization 30.4847370 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.216855 electrons x Angstroem Tr[quadrupol] -14401.323239 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001376 eV added-field ion interaction 9.585295 eV (added to PSCEN) Broyden mixing: rms(total) = 0.88727E+00 rms(broyden)= 0.88724E+00 rms(prec ) = 0.10239E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7200 1.9272 1.9272 1.0286 0.6666 0.6666 0.7736 0.4047 0.4047 0.1180 0.2804 0.2468 0.1957 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.23621176 Ewald energy TEWEN = 352949.87772989 -Hartree energ DENC = -403037.36666775 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.40106738 PAW double counting = 61523.20075701 -59900.31409003 entropy T*S EENTRO = -0.00219550 eigenvalues EBANDS = -2364.65352648 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.67008041 eV energy without entropy = -388.66788491 energy(sigma->0) = -388.66934858 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10550 total energy-change (2. order) :-0.3215809E+01 (-0.9068530E-01) number of electron 674.0000009 magnetization 45.1308310 augmentation part 199.6749561 magnetization 29.6453428 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.169248 electrons x Angstroem Tr[quadrupol] -14401.948810 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000838 eV added-field ion interaction 5.461092 eV (added to PSCEN) Broyden mixing: rms(total) = 0.94099E+00 rms(broyden)= 0.93957E+00 rms(prec ) = 0.11100E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6790 2.0006 2.0006 0.9674 0.6698 0.6698 0.7390 0.4062 0.4062 0.2830 0.1180 0.2403 0.1973 0.1289 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.11254650 Ewald energy TEWEN = 352949.87772989 -Hartree energ DENC = -403050.58552079 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.11775217 PAW double counting = 61507.65963242 -59885.29064459 entropy T*S EENTRO = 0.00102407 eigenvalues EBANDS = -2347.72904220 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.88588922 eV energy without entropy = -391.88691329 energy(sigma->0) = -391.88623058 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10065 total energy-change (2. order) :-0.4035849E-01 (-0.2197393E-01) number of electron 674.0000009 magnetization 43.1795712 augmentation part 200.1090976 magnetization 29.1060786 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.277560 electrons x Angstroem Tr[quadrupol] -14400.730947 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002254 eV added-field ion interaction 13.924801 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74135E+00 rms(broyden)= 0.74023E+00 rms(prec ) = 0.88673E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6918 2.1190 2.1190 0.7352 0.7352 0.7918 0.7918 0.4955 0.4955 0.1180 0.3183 0.3183 0.2786 0.1929 0.1767 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.57484020 Ewald energy TEWEN = 352949.87772989 -Hartree energ DENC = -403014.30051913 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.22011254 PAW double counting = 61470.07112886 -59847.73233496 entropy T*S EENTRO = -0.00830681 eigenvalues EBANDS = -2392.57953161 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.92624770 eV energy without entropy = -391.91794090 energy(sigma->0) = -391.92347877 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11234 total energy-change (2. order) :-0.2595866E+01 (-0.4221737E-01) number of electron 674.0000009 magnetization 40.3976651 augmentation part 200.2448890 magnetization 27.1417461 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.329759 electrons x Angstroem Tr[quadrupol] -14400.677861 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003181 eV added-field ion interaction 18.511338 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68159E+00 rms(broyden)= 0.68153E+00 rms(prec ) = 0.78764E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7225 2.2095 2.2095 0.9487 0.9487 0.7290 0.7290 0.6189 0.6189 0.3896 0.3896 0.1180 0.2842 0.2404 0.2120 0.1920 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.16044879 Ewald energy TEWEN = 352949.87772989 -Hartree energ DENC = -402999.83388337 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.99252653 PAW double counting = 61430.41735786 -59808.48609439 entropy T*S EENTRO = -0.01111552 eigenvalues EBANDS = -2411.58971689 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.52211379 eV energy without entropy = -394.51099827 energy(sigma->0) = -394.51840861 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11857 total energy-change (2. order) :-0.2974641E+01 (-0.6962270E-01) number of electron 674.0000009 magnetization 37.7162778 augmentation part 200.3316784 magnetization 25.5324359 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.400473 electrons x Angstroem Tr[quadrupol] -14400.511592 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004692 eV added-field ion interaction 22.480944 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64537E+00 rms(broyden)= 0.64537E+00 rms(prec ) = 0.72196E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7579 2.6245 2.0345 1.2672 1.2672 0.6985 0.6985 0.6549 0.6549 0.4291 0.4291 0.1180 0.2975 0.2975 0.2538 0.2069 0.1942 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1376.12854410 Ewald energy TEWEN = 352949.87772989 -Hartree energ DENC = -402986.41675627 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.78133745 PAW double counting = 61364.04156803 -59742.03101159 entropy T*S EENTRO = -0.01411521 eigenvalues EBANDS = -2429.81468420 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.49675449 eV energy without entropy = -397.48263928 energy(sigma->0) = -397.49204942 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11803 total energy-change (2. order) :-0.2508611E+01 (-0.5724857E-01) number of electron 674.0000009 magnetization 34.2042317 augmentation part 200.2731976 magnetization 22.9090654 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.350540 electrons x Angstroem Tr[quadrupol] -14401.202181 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003595 eV added-field ion interaction 19.677906 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65062E+00 rms(broyden)= 0.65062E+00 rms(prec ) = 0.73814E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8097 3.3151 2.2024 1.4312 1.4312 0.7191 0.7191 0.6167 0.5916 0.5916 0.4137 0.4137 0.1180 0.2920 0.2669 0.2314 0.1945 0.2166 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.32660399 Ewald energy TEWEN = 352949.87772989 -Hartree energ DENC = -403002.74095164 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.96380581 PAW double counting = 61328.00212901 -59705.74533164 entropy T*S EENTRO = -0.00931564 eigenvalues EBANDS = -2411.63066875 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.00536566 eV energy without entropy = -399.99605003 energy(sigma->0) = -400.00226045 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12571 total energy-change (2. order) :-0.3020893E+01 (-0.9044102E-01) number of electron 674.0000009 magnetization 28.6625377 augmentation part 200.1571581 magnetization 18.6620995 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.238820 electrons x Angstroem Tr[quadrupol] -14402.499437 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001669 eV added-field ion interaction 12.693820 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64103E+00 rms(broyden)= 0.64103E+00 rms(prec ) = 0.72178E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8894 4.7429 2.3375 1.5202 1.5202 0.7428 0.7428 0.7390 0.6355 0.6355 0.4050 0.4050 0.1180 0.3233 0.2895 0.2503 0.1933 0.2044 0.2044 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.34444362 Ewald energy TEWEN = 352949.87772989 -Hartree energ DENC = -403029.73115642 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.74243387 PAW double counting = 61261.45056066 -59638.71078768 entropy T*S EENTRO = -0.01543119 eigenvalues EBANDS = -2378.93468438 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.02625832 eV energy without entropy = -403.01082713 energy(sigma->0) = -403.02111459 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13573 total energy-change (2. order) :-0.3935415E+01 (-0.1677895E+00) number of electron 674.0000009 magnetization 24.9116885 augmentation part 200.0112504 magnetization 17.0093979 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.014510 electrons x Angstroem Tr[quadrupol] -14405.026386 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000006 eV added-field ion interaction 0.727933 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50826E+00 rms(broyden)= 0.50824E+00 rms(prec ) = 0.54303E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9187 5.7269 2.3421 1.5687 1.5687 0.7511 0.7511 0.6991 0.6692 0.6692 0.4006 0.4006 0.3921 0.1180 0.2698 0.2698 0.2619 0.2027 0.1965 0.1965 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.38021963 Ewald energy TEWEN = 352949.87772989 -Hartree energ DENC = -403072.70397496 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.63270979 PAW double counting = 61130.14042780 -59506.52779403 entropy T*S EENTRO = -0.02345288 eigenvalues EBANDS = -2325.68817152 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.96167296 eV energy without entropy = -406.93822008 energy(sigma->0) = -406.95385533 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12199 total energy-change (2. order) :-0.2271418E+01 (-0.6147602E-01) number of electron 674.0000009 magnetization 23.5518308 augmentation part 199.9284316 magnetization 17.2134258 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.155193 electrons x Angstroem Tr[quadrupol] -14406.833872 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000705 eV added-field ion interaction -6.396725 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48261E+00 rms(broyden)= 0.48259E+00 rms(prec ) = 0.50235E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8841 5.8310 2.3455 1.5796 1.5796 0.7527 0.7527 0.6742 0.6742 0.6808 0.3948 0.3948 0.3837 0.1180 0.2715 0.2517 0.2517 0.1973 0.2036 0.2036 0.1413 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.25486277 Ewald energy TEWEN = 352949.87772989 -Hartree energ DENC = -403099.35362304 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.73075021 PAW double counting = 61061.08092404 -59437.16802099 entropy T*S EENTRO = -0.02884995 eigenvalues EBANDS = -2292.57749724 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.23309100 eV energy without entropy = -409.20424105 energy(sigma->0) = -409.22347435 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10683 total energy-change (2. order) :-0.6327473E+00 (-0.8242190E-02) number of electron 674.0000009 magnetization 25.0690646 augmentation part 199.6790642 magnetization 18.9808266 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.217226 electrons x Angstroem Tr[quadrupol] -14407.518739 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001380 eV added-field ion interaction -7.009190 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61973E+00 rms(broyden)= 0.61906E+00 rms(prec ) = 0.67568E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8860 5.9748 2.1904 1.5181 1.5181 0.6988 0.7497 0.7497 0.7331 0.6775 0.6775 0.4856 0.4099 0.4099 0.1180 0.3007 0.3007 0.2617 0.2346 0.2167 0.1939 0.1877 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.64172163 Ewald energy TEWEN = 352949.87772989 -Hartree energ DENC = -403105.53595012 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.19623028 PAW double counting = 61046.17338633 -59422.28742781 entropy T*S EENTRO = -0.03683431 eigenvalues EBANDS = -2285.84532749 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.86583830 eV energy without entropy = -409.82900398 energy(sigma->0) = -409.85356019 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10783 total energy-change (2. order) : 0.4891908E+00 (-0.9763995E-02) number of electron 674.0000009 magnetization 25.2770809 augmentation part 199.1847370 magnetization 18.6379520 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.224991 electrons x Angstroem Tr[quadrupol] -14407.575360 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001481 eV added-field ion interaction -7.259762 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98270E+00 rms(broyden)= 0.98124E+00 rms(prec ) = 0.11408E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8555 5.8859 2.1924 1.5125 1.5125 0.9091 0.7493 0.7493 0.7670 0.6667 0.6667 0.5099 0.4121 0.4121 0.1180 0.3111 0.2942 0.2629 0.2389 0.2147 0.1937 0.1884 0.0539 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.39104949 Ewald energy TEWEN = 352949.87772989 -Hartree energ DENC = -403118.28233483 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.09504368 PAW double counting = 61089.71270375 -59466.11570324 entropy T*S EENTRO = -0.03052722 eigenvalues EBANDS = -2272.97524234 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.37664751 eV energy without entropy = -409.34612029 energy(sigma->0) = -409.36647177 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10353 total energy-change (2. order) : 0.8257590E+00 (-0.1783453E-02) number of electron 674.0000009 magnetization 26.9256137 augmentation part 199.1845990 magnetization 20.1574292 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.220118 electrons x Angstroem Tr[quadrupol] -14407.473346 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001417 eV added-field ion interaction -7.102524 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98048E+00 rms(broyden)= 0.98042E+00 rms(prec ) = 0.11413E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9438 6.4506 2.5503 2.1221 1.4667 1.4667 0.7525 0.7525 0.7981 0.7981 0.6036 0.6036 0.5482 0.4079 0.4079 0.1180 0.3266 0.2747 0.2513 0.2101 0.2101 0.2083 0.1952 0.1835 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.54835142 Ewald energy TEWEN = 352949.87772989 -Hartree energ DENC = -403117.11942585 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.86764455 PAW double counting = 61092.13455893 -59468.54367540 entropy T*S EENTRO = -0.03014288 eigenvalues EBANDS = -2274.23656245 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.55088848 eV energy without entropy = -408.52074560 energy(sigma->0) = -408.54084085 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14451 total energy-change (2. order) : 0.1108511E+01 (-0.3591328E-01) number of electron 674.0000009 magnetization 28.3678618 augmentation part 199.6457149 magnetization 21.0742549 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.169287 electrons x Angstroem Tr[quadrupol] -14406.698956 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000838 eV added-field ion interaction -6.472528 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69690E+00 rms(broyden)= 0.69507E+00 rms(prec ) = 0.79105E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0003 6.5958 3.9022 2.1897 1.4801 1.4801 0.9446 0.9446 0.7350 0.7350 0.6591 0.6088 0.6088 0.4074 0.4074 0.1180 0.3354 0.3354 0.2741 0.2499 0.2180 0.2180 0.1924 0.1924 0.1755 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.17892659 Ewald energy TEWEN = 352949.87772989 -Hartree energ DENC = -403108.46933601 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.04463616 PAW double counting = 61104.80008119 -59481.48235050 entropy T*S EENTRO = -0.01850100 eigenvalues EBANDS = -2283.32419738 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.44237774 eV energy without entropy = -407.42387674 energy(sigma->0) = -407.43621074 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14796 total energy-change (2. order) :-0.1508571E+00 (-0.4985477E-01) number of electron 674.0000009 magnetization 29.8058256 augmentation part 199.6868605 magnetization 21.4904021 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.213767 electrons x Angstroem Tr[quadrupol] -14407.009373 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001337 eV added-field ion interaction -7.535399 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63126E+00 rms(broyden)= 0.63116E+00 rms(prec ) = 0.70754E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0128 6.3897 4.9600 2.2175 1.4865 1.4865 0.9934 0.9934 0.7281 0.7281 0.6623 0.6253 0.6253 0.4110 0.4110 0.3726 0.1180 0.3192 0.2881 0.2542 0.2542 0.2085 0.2085 0.1979 0.1979 0.1824 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.11555695 Ewald energy TEWEN = 352949.87772989 -Hartree energ DENC = -403115.92797913 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.29782519 PAW double counting = 61082.85374398 -59459.31971821 entropy T*S EENTRO = -0.00682986 eigenvalues EBANDS = -2275.43419697 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.59323485 eV energy without entropy = -407.58640499 energy(sigma->0) = -407.59095823 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11735 total energy-change (2. order) : 0.1530748E+00 (-0.1050620E-01) number of electron 674.0000009 magnetization 27.3371428 augmentation part 199.6918599 magnetization 18.5257735 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.215995 electrons x Angstroem Tr[quadrupol] -14406.947739 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001365 eV added-field ion interaction -7.613921 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66423E+00 rms(broyden)= 0.66422E+00 rms(prec ) = 0.72920E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9631 6.7054 3.9515 2.2015 1.4946 1.4946 1.0055 1.0055 0.7331 0.7331 0.6775 0.6168 0.6168 0.3668 0.4110 0.4110 0.3819 0.1180 0.3243 0.2834 0.2616 0.2514 0.2118 0.2118 0.1952 0.1952 0.1811 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.03700643 Ewald energy TEWEN = 352949.87772989 -Hartree energ DENC = -403117.74066257 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.53549598 PAW double counting = 61094.62327277 -59471.11856265 entropy T*S EENTRO = -0.00803113 eigenvalues EBANDS = -2273.59704204 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.44016001 eV energy without entropy = -407.43212889 energy(sigma->0) = -407.43748297 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12175 total energy-change (2. order) :-0.9803710E+00 (-0.1462567E-01) number of electron 674.0000009 magnetization 20.5179463 augmentation part 199.6787106 magnetization 12.5097382 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.249812 electrons x Angstroem Tr[quadrupol] -14407.541075 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001826 eV added-field ion interaction -8.805991 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61318E+00 rms(broyden)= 0.61318E+00 rms(prec ) = 0.68657E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0106 8.2632 2.1218 2.1218 2.1012 1.6255 1.6255 1.0905 1.0905 0.7367 0.7367 0.7025 0.6314 0.6314 0.4935 0.4099 0.4099 0.1180 0.3267 0.3267 0.2727 0.2509 0.2141 0.2141 0.2077 0.1924 0.1924 0.1792 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.84447617 Ewald energy TEWEN = 352949.87772989 -Hartree energ DENC = -403121.00041751 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.51008848 PAW double counting = 61067.95408863 -59444.33397136 entropy T*S EENTRO = -0.00737672 eigenvalues EBANDS = -2269.21578191 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.42053101 eV energy without entropy = -408.41315429 energy(sigma->0) = -408.41807210 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15714 total energy-change (2. order) :-0.2306847E+01 (-0.9047301E-01) number of electron 674.0000009 magnetization 13.9812760 augmentation part 199.6094794 magnetization 9.3201990 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.439263 electrons x Angstroem Tr[quadrupol] -14410.341328 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005645 eV added-field ion interaction -12.863028 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66158E+00 rms(broyden)= 0.66156E+00 rms(prec ) = 0.72394E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0991 10.5884 2.3851 2.3851 2.0705 1.7391 1.7391 1.1282 1.1282 0.7384 0.7384 0.6528 0.6528 0.6229 0.5680 0.4088 0.4088 0.3726 0.1180 0.3233 0.2971 0.2721 0.2487 0.2149 0.2149 0.1802 0.1924 0.1924 0.1939 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.78361936 Ewald energy TEWEN = 352949.87772989 -Hartree energ DENC = -403145.32888847 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.02850662 PAW double counting = 61038.65047990 -59415.09340134 entropy T*S EENTRO = -0.03244480 eigenvalues EBANDS = -2240.56361283 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.72737835 eV energy without entropy = -410.69493356 energy(sigma->0) = -410.71656342 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15185 total energy-change (2. order) :-0.1700584E+01 (-0.4452609E-01) number of electron 674.0000009 magnetization 9.5486624 augmentation part 199.1728744 magnetization 7.1906842 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.576742 electrons x Angstroem Tr[quadrupol] -14411.961517 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009731 eV added-field ion interaction -37.538334 eV (added to PSCEN) Broyden mixing: rms(total) = 0.94199E+00 rms(broyden)= 0.94063E+00 rms(prec ) = 0.10743E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1168 11.7868 2.4790 2.4790 2.0931 1.7425 1.7425 1.1279 1.1279 0.7391 0.7391 0.6674 0.6674 0.5749 0.5749 0.4075 0.4075 0.3461 0.3461 0.1180 0.2605 0.2605 0.2532 0.2302 0.2302 0.2135 0.2135 0.1943 0.1866 0.1779 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1316.10422688 Ewald energy TEWEN = 352949.87772989 -Hartree energ DENC = -403167.81229997 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.31170251 PAW double counting = 61010.97829574 -59387.46708544 entropy T*S EENTRO = -0.00828336 eigenvalues EBANDS = -2193.36288193 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.42796237 eV energy without entropy = -412.41967901 energy(sigma->0) = -412.42520125 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13243 total energy-change (2. order) :-0.6945451E-01 (-0.1506280E-01) number of electron 674.0000009 magnetization 6.3792989 augmentation part 199.5451810 magnetization 4.5008725 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.606935 electrons x Angstroem Tr[quadrupol] -14412.346905 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010777 eV added-field ion interaction -48.557866 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65540E+00 rms(broyden)= 0.65361E+00 rms(prec ) = 0.70858E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1408 12.8967 2.6032 2.6032 2.0275 1.7459 1.7459 1.1077 1.1077 0.7408 0.7408 0.6881 0.6881 0.5818 0.5818 0.4063 0.4063 0.4101 0.4101 0.1180 0.3236 0.3236 0.2739 0.2606 0.2434 0.2149 0.2149 0.1794 0.1957 0.1957 0.1887 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1305.08364987 Ewald energy TEWEN = 352949.87772989 -Hartree energ DENC = -403168.05752910 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.02589125 PAW double counting = 60971.97818200 -59348.36908958 entropy T*S EENTRO = 0.01173017 eigenvalues EBANDS = -2181.99861468 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.49741687 eV energy without entropy = -412.50914704 energy(sigma->0) = -412.50132693 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12379 total energy-change (2. order) :-0.7638802E+00 (-0.1341480E-01) number of electron 674.0000009 magnetization 5.9502908 augmentation part 199.5753615 magnetization 4.4285823 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.650218 electrons x Angstroem Tr[quadrupol] -14412.872792 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012369 eV added-field ion interaction -55.900786 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51305E+00 rms(broyden)= 0.51287E+00 rms(prec ) = 0.57195E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1397 13.3028 2.6635 2.6635 1.9534 1.7868 1.7868 1.0976 1.0976 0.7414 0.7414 0.6867 0.6867 0.5503 0.5503 0.5937 0.5937 0.4080 0.4080 0.1180 0.3449 0.3449 0.2857 0.2769 0.2487 0.2159 0.2159 0.2043 0.2043 0.1952 0.1789 0.1858 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1297.73913806 Ewald energy TEWEN = 352949.87772989 -Hartree energ DENC = -403171.36713820 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.44479889 PAW double counting = 60966.19782559 -59342.70599172 entropy T*S EENTRO = 0.02066738 eigenvalues EBANDS = -2171.41896034 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.26129712 eV energy without entropy = -413.28196450 energy(sigma->0) = -413.26818625 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10883 total energy-change (2. order) :-0.2147659E+00 (-0.3465669E-02) number of electron 674.0000009 magnetization 5.5232233 augmentation part 199.5859124 magnetization 4.0525833 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.636219 electrons x Angstroem Tr[quadrupol] -14412.640999 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011842 eV added-field ion interaction -56.595438 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46535E+00 rms(broyden)= 0.46534E+00 rms(prec ) = 0.52673E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2075 15.3145 2.7167 2.7167 1.9238 1.9238 1.7597 1.1248 1.1248 0.9143 0.9143 0.7357 0.7357 0.6597 0.6597 0.5842 0.5842 0.4489 0.4073 0.4073 0.1180 0.3482 0.3191 0.2820 0.2601 0.2515 0.2171 0.2171 0.2076 0.2016 0.1959 0.1793 0.1867 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1297.04501218 Ewald energy TEWEN = 352949.87772989 -Hartree energ DENC = -403162.70886662 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.21457473 PAW double counting = 60980.45129130 -59357.18073653 entropy T*S EENTRO = 0.01922417 eigenvalues EBANDS = -2179.14492548 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.47606306 eV energy without entropy = -413.49528722 energy(sigma->0) = -413.48247111 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11501 total energy-change (2. order) :-0.1636322E+00 (-0.3795695E-02) number of electron 674.0000009 magnetization 3.9618531 augmentation part 199.6222064 magnetization 2.5662793 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.605481 electrons x Angstroem Tr[quadrupol] -14412.193629 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010725 eV added-field ion interaction -53.861093 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42067E+00 rms(broyden)= 0.42067E+00 rms(prec ) = 0.48447E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2772 17.8685 2.6806 2.6806 2.0340 2.0340 1.6998 1.1907 1.1907 1.0723 1.0723 0.7391 0.7391 0.6709 0.6709 0.5169 0.5169 0.5432 0.4798 0.4109 0.4109 0.1180 0.3198 0.3198 0.2753 0.2537 0.2450 0.2146 0.2146 0.2010 0.2010 0.1957 0.1794 0.1864 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1299.78047378 Ewald energy TEWEN = 352949.87772989 -Hartree energ DENC = -403141.47404062 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.87756213 PAW double counting = 61000.60209265 -59377.76274576 entropy T*S EENTRO = 0.01859860 eigenvalues EBANDS = -2202.50999928 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.63969530 eV energy without entropy = -413.65829390 energy(sigma->0) = -413.64589483 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12282 total energy-change (2. order) :-0.7417058E-02 (-0.5588792E-02) number of electron 674.0000009 magnetization 2.5353243 augmentation part 199.6772652 magnetization 1.3574247 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.564902 electrons x Angstroem Tr[quadrupol] -14411.874788 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009336 eV added-field ion interaction -48.565957 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37061E+00 rms(broyden)= 0.37061E+00 rms(prec ) = 0.43539E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3266 19.9983 2.5481 2.5481 2.2193 2.2193 1.6913 1.4025 1.4025 1.0020 1.0020 0.7417 0.7417 0.7118 0.7118 0.5569 0.5569 0.5661 0.5032 0.4101 0.4101 0.1180 0.3257 0.3257 0.2778 0.2659 0.2486 0.2141 0.2141 0.2070 0.2070 0.1795 0.1872 0.1954 0.1954 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1305.07699929 Ewald energy TEWEN = 352949.87772989 -Hartree energ DENC = -403114.43259515 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.59289578 PAW double counting = 60998.34885464 -59375.79269858 entropy T*S EENTRO = 0.01425260 eigenvalues EBANDS = -2234.28318414 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.64711236 eV energy without entropy = -413.66136496 energy(sigma->0) = -413.65186322 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11639 total energy-change (2. order) : 0.1280114E+00 (-0.4243891E-02) number of electron 674.0000009 magnetization 1.4444538 augmentation part 199.7082997 magnetization 0.5007452 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.519107 electrons x Angstroem Tr[quadrupol] -14411.603813 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007884 eV added-field ion interaction -41.531192 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33279E+00 rms(broyden)= 0.33279E+00 rms(prec ) = 0.39495E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3550 21.4591 2.4267 2.4267 2.5112 2.5112 1.6289 1.4476 1.4476 1.0002 1.0002 0.7434 0.7434 0.7757 0.7757 0.5667 0.5667 0.5439 0.5439 0.4090 0.4090 0.3756 0.1180 0.3219 0.3219 0.2761 0.2470 0.2470 0.2161 0.2161 0.2074 0.2002 0.1961 0.1872 0.1795 0.1779 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1312.11321686 Ewald energy TEWEN = 352949.87772989 -Hartree energ DENC = -403089.39110704 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.45199928 PAW double counting = 60998.90588076 -59376.51593997 entropy T*S EENTRO = 0.01268355 eigenvalues EBANDS = -2265.92419760 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.51910095 eV energy without entropy = -413.53178450 energy(sigma->0) = -413.52332880 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11344 total energy-change (2. order) : 0.3821356E-01 (-0.3400069E-02) number of electron 674.0000009 magnetization 1.1605107 augmentation part 200.0542700 magnetization 1.2633696 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.444636 electrons x Angstroem Tr[quadrupol] -14411.080045 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005784 eV added-field ion interaction -34.246478 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44862E+00 rms(broyden)= 0.44642E+00 rms(prec ) = 0.45789E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3463 22.0262 2.6236 2.6236 2.4185 2.4185 1.5642 1.4621 1.4621 0.9602 0.9602 0.7436 0.7436 0.8187 0.8187 0.5711 0.5711 0.5237 0.5237 0.4070 0.4070 0.4341 0.1180 0.3218 0.3218 0.2715 0.2675 0.2675 0.2382 0.2171 0.2171 0.2050 0.2050 0.1954 0.1868 0.1793 0.1750 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1319.40003073 Ewald energy TEWEN = 352949.87772989 -Hartree energ DENC = -403061.41442088 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.23585995 PAW double counting = 61012.58458874 -59390.39242786 entropy T*S EENTRO = 0.00035901 eigenvalues EBANDS = -2300.72324029 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.48088739 eV energy without entropy = -413.48124640 energy(sigma->0) = -413.48100706 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10597 total energy-change (2. order) :-0.1358484E+00 (-0.1294573E-02) number of electron 674.0000009 magnetization 0.8254750 augmentation part 200.1004288 magnetization 1.1333815 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.426072 electrons x Angstroem Tr[quadrupol] -14410.875015 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005311 eV added-field ion interaction -30.274197 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47832E+00 rms(broyden)= 0.47806E+00 rms(prec ) = 0.49280E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3522 22.6457 2.6396 2.6396 2.4569 2.4569 1.5672 1.4535 1.4535 0.9401 0.9401 0.8728 0.8728 0.7380 0.7380 0.6024 0.6024 0.5519 0.5519 0.5983 0.4426 0.4106 0.4106 0.1180 0.3446 0.3286 0.3066 0.2768 0.2510 0.2438 0.2164 0.2164 0.2040 0.2040 0.1957 0.1869 0.1792 0.1754 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1323.37278450 Ewald energy TEWEN = 352949.87772989 -Hartree energ DENC = -403048.90463441 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.06853778 PAW double counting = 61027.82350919 -59405.75038603 entropy T*S EENTRO = 0.00311069 eigenvalues EBANDS = -2317.05802066 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.61673575 eV energy without entropy = -413.61984643 energy(sigma->0) = -413.61777264 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11372 total energy-change (2. order) :-0.1450601E+00 (-0.3179047E-02) number of electron 674.0000009 magnetization 0.5445807 augmentation part 200.1012646 magnetization 0.9099031 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.420418 electrons x Angstroem Tr[quadrupol] -14410.585591 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005171 eV added-field ion interaction -28.618060 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41262E+00 rms(broyden)= 0.41261E+00 rms(prec ) = 0.43104E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3480 23.0164 2.7107 2.7107 2.4890 2.4890 1.5302 1.4019 1.4019 1.0618 1.0618 0.8966 0.8966 0.7386 0.7386 0.6580 0.6580 0.5791 0.5791 0.6016 0.4438 0.4100 0.4100 0.3736 0.1180 0.3225 0.3225 0.2745 0.2559 0.2559 0.2406 0.2164 0.2164 0.2040 0.2040 0.1956 0.1869 0.1792 0.1752 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.02906108 Ewald energy TEWEN = 352949.87772989 -Hartree energ DENC = -403037.42802106 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.92604021 PAW double counting = 61030.15889829 -59408.09982248 entropy T*S EENTRO = 0.00293196 eigenvalues EBANDS = -2330.17924706 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.76179585 eV energy without entropy = -413.76472782 energy(sigma->0) = -413.76277317 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11427 total energy-change (2. order) :-0.9604903E-01 (-0.2396253E-02) number of electron 674.0000009 magnetization 0.3688834 augmentation part 200.1067172 magnetization 0.7706949 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.409635 electrons x Angstroem Tr[quadrupol] -14410.189077 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004909 eV added-field ion interaction -27.884089 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34996E+00 rms(broyden)= 0.34996E+00 rms(prec ) = 0.36674E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3404 23.2947 2.7612 2.7612 2.5239 2.5239 1.5283 1.3366 1.3366 1.2189 1.2189 0.8577 0.8577 0.7412 0.7412 0.7429 0.7429 0.5784 0.5784 0.5882 0.4543 0.4543 0.4085 0.4085 0.1180 0.3302 0.3302 0.2811 0.2811 0.2546 0.2409 0.2169 0.2169 0.2054 0.2054 0.1958 0.1975 0.1869 0.1792 0.1753 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.76329421 Ewald energy TEWEN = 352949.87772989 -Hartree energ DENC = -403026.22285003 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.80613672 PAW double counting = 61033.76984820 -59411.75834031 entropy T*S EENTRO = 0.00332387 eigenvalues EBANDS = -2342.04762073 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.85784488 eV energy without entropy = -413.86116876 energy(sigma->0) = -413.85895284 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11056 total energy-change (2. order) :-0.1236836E+00 (-0.1334061E-02) number of electron 674.0000009 magnetization 0.2481628 augmentation part 200.1106716 magnetization 0.6552683 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.400633 electrons x Angstroem Tr[quadrupol] -14409.849179 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004696 eV added-field ion interaction -27.271308 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29684E+00 rms(broyden)= 0.29684E+00 rms(prec ) = 0.30937E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3390 23.5795 2.7178 2.7178 2.5902 2.5902 1.6462 1.4358 1.4358 1.2967 1.2967 0.8441 0.8441 0.7433 0.7433 0.8012 0.8012 0.6147 0.5700 0.5700 0.4901 0.4901 0.4079 0.4079 0.1180 0.3409 0.3409 0.3166 0.2902 0.2777 0.2517 0.2432 0.2164 0.2164 0.2040 0.2040 0.1956 0.1869 0.1792 0.1755 0.1702 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.37628869 Ewald energy TEWEN = 352949.87772989 -Hartree energ DENC = -403017.51303756 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.65068707 PAW double counting = 61036.78489760 -59414.81643252 entropy T*S EENTRO = 0.00312586 eigenvalues EBANDS = -2351.29542084 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.98152849 eV energy without entropy = -413.98465435 energy(sigma->0) = -413.98257044 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11445 total energy-change (2. order) :-0.1639717E+00 (-0.1420247E-02) number of electron 674.0000009 magnetization 0.2322397 augmentation part 200.1135990 magnetization 0.6156339 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.399081 electrons x Angstroem Tr[quadrupol] -14409.576816 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004659 eV added-field ion interaction -27.165613 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24329E+00 rms(broyden)= 0.24329E+00 rms(prec ) = 0.25418E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3320 23.6476 2.6591 2.6591 2.6290 2.6290 1.8051 1.5846 1.5846 1.3063 1.3063 0.8733 0.8733 0.7431 0.7431 0.8148 0.8148 0.6208 0.5719 0.5719 0.5207 0.5207 0.4104 0.4104 0.4180 0.1180 0.3490 0.3214 0.3214 0.2751 0.2667 0.2544 0.2412 0.2165 0.2165 0.2042 0.2042 0.1956 0.1869 0.1792 0.1753 0.1685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.48202043 Ewald energy TEWEN = 352949.87772989 -Hartree energ DENC = -403011.73751052 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.45935755 PAW double counting = 61033.61363037 -59411.62722338 entropy T*S EENTRO = 0.00274179 eigenvalues EBANDS = -2357.16687959 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.14550016 eV energy without entropy = -414.14824195 energy(sigma->0) = -414.14641409 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11397 total energy-change (2. order) :-0.1448244E+00 (-0.1023822E-02) number of electron 674.0000009 magnetization 0.6173882 augmentation part 200.1150077 magnetization 0.9544795 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.400652 electrons x Angstroem Tr[quadrupol] -14409.402649 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004696 eV added-field ion interaction -26.077170 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20131E+00 rms(broyden)= 0.20131E+00 rms(prec ) = 0.21360E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3390 23.3747 2.7818 2.7818 2.6448 2.6448 1.8933 1.8933 1.8668 1.3270 1.3270 0.9529 0.9529 0.8841 0.8841 0.7413 0.7413 0.6483 0.6483 0.5648 0.5648 0.5439 0.5439 0.4091 0.4091 0.1180 0.3729 0.3306 0.3306 0.2908 0.2782 0.2570 0.2493 0.2430 0.2165 0.2165 0.2041 0.2041 0.1956 0.1869 0.1792 0.1753 0.1675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.57042618 Ewald energy TEWEN = 352949.87772989 -Hartree energ DENC = -403007.41455921 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.29913857 PAW double counting = 61027.74816789 -59405.71199859 entropy T*S EENTRO = 0.00203382 eigenvalues EBANDS = -2362.61189638 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.29032453 eV energy without entropy = -414.29235834 energy(sigma->0) = -414.29100246 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14180 total energy-change (2. order) :-0.2232469E+00 (-0.5162329E-02) number of electron 674.0000009 magnetization 0.9317779 augmentation part 200.1158392 magnetization 1.0601881 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.371210 electrons x Angstroem Tr[quadrupol] -14408.499577 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004031 eV added-field ion interaction -23.053343 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10354E+00 rms(broyden)= 0.10354E+00 rms(prec ) = 0.11804E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3391 23.1996 2.7792 2.7792 2.7731 2.7731 2.1307 2.1307 1.8630 1.3526 1.3526 0.9769 0.9769 0.9299 0.9299 0.7412 0.7412 0.7153 0.7153 0.5626 0.5626 0.5769 0.5769 0.4090 0.4090 0.4439 0.1180 0.3350 0.3350 0.3347 0.2938 0.2778 0.2523 0.2465 0.2428 0.2164 0.2164 0.2041 0.2041 0.1956 0.1869 0.1792 0.1753 0.1675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.59491802 Ewald energy TEWEN = 352949.87772989 -Hartree energ DENC = -402988.80043942 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.99372042 PAW double counting = 61032.91593962 -59410.94736081 entropy T*S EENTRO = -0.00040834 eigenvalues EBANDS = -2384.09830408 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.51357138 eV energy without entropy = -414.51316305 energy(sigma->0) = -414.51343527 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14559 total energy-change (2. order) :-0.1181942E+00 (-0.5192540E-02) number of electron 674.0000009 magnetization 0.7143887 augmentation part 200.1212733 magnetization 0.6408739 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.322546 electrons x Angstroem Tr[quadrupol] -14407.239734 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003044 eV added-field ion interaction -19.068801 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70371E-01 rms(broyden)= 0.70366E-01 rms(prec ) = 0.77888E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3466 23.4115 3.6443 2.7143 2.7143 2.2628 2.2628 2.1743 2.1743 1.3966 1.3966 1.0131 1.0131 0.9412 0.9412 0.7413 0.7413 0.7132 0.7132 0.7020 0.5594 0.5594 0.5534 0.5534 0.4090 0.4090 0.1180 0.3722 0.3460 0.3250 0.3250 0.2841 0.2796 0.2524 0.2436 0.2436 0.2165 0.2165 0.2041 0.2041 0.1956 0.1869 0.1792 0.1753 0.1675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.58044828 Ewald energy TEWEN = 352949.87772989 -Hartree energ DENC = -402961.50007669 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.72998451 PAW double counting = 61043.65188511 -59421.83736610 entropy T*S EENTRO = -0.00157418 eigenvalues EBANDS = -2415.08342975 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.63176562 eV energy without entropy = -414.63019144 energy(sigma->0) = -414.63124089 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12671 total energy-change (2. order) :-0.8115439E-01 (-0.1256042E-02) number of electron 674.0000009 magnetization 0.6871054 augmentation part 200.1273837 magnetization 0.5839273 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.301702 electrons x Angstroem Tr[quadrupol] -14406.522190 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002663 eV added-field ion interaction -16.036164 eV (added to PSCEN) Broyden mixing: rms(total) = 0.93655E-01 rms(broyden)= 0.93653E-01 rms(prec ) = 0.97804E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3426 23.2783 3.5748 2.6648 2.6648 2.0375 1.7582 1.7582 1.2098 1.2098 1.1726 1.0004 1.0004 0.8272 0.8272 0.7794 0.5929 0.5929 0.5831 0.5831 0.4974 0.4974 0.3737 0.1713 0.1713 0.3274 0.3274 0.2844 0.2844 0.2997 0.2881 0.2086 0.2086 0.2495 0.2429 0.2429 0.1675 0.1750 0.1962 0.1847 0.1903 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.61346552 Ewald energy TEWEN = 352949.87772989 -Hartree energ DENC = -402943.71696036 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.54792827 PAW double counting = 61039.09988636 -59417.30424369 entropy T*S EENTRO = -0.00149130 eigenvalues EBANDS = -2435.77986801 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.71292001 eV energy without entropy = -414.71142871 energy(sigma->0) = -414.71242291 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11174 total energy-change (2. order) :-0.9286014E-01 (-0.4629899E-03) number of electron 674.0000009 magnetization 0.8384880 augmentation part 200.1291441 magnetization 0.7429400 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.297439 electrons x Angstroem Tr[quadrupol] -14406.348805 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002588 eV added-field ion interaction -14.922145 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70453E-01 rms(broyden)= 0.70452E-01 rms(prec ) = 0.75897E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3459 23.2502 3.9817 2.6069 2.6069 2.2490 1.9988 1.6684 1.6684 1.2290 1.2290 0.9922 0.9922 0.8151 0.7397 0.7397 0.5871 0.5871 0.6059 0.6059 0.5273 0.5273 0.4087 0.3541 0.3282 0.3282 0.2838 0.2838 0.1652 0.1652 0.2990 0.2825 0.2124 0.2124 0.1678 0.1750 0.1845 0.1962 0.1907 0.2493 0.2427 0.2427 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.72755977 Ewald energy TEWEN = 352949.87772989 -Hartree energ DENC = -402940.43766917 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.46585210 PAW double counting = 61039.52616032 -59417.74759739 entropy T*S EENTRO = -0.00141357 eigenvalues EBANDS = -2440.16703542 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.80578015 eV energy without entropy = -414.80436658 energy(sigma->0) = -414.80530896 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11149 total energy-change (2. order) :-0.6121335E-01 (-0.2427211E-03) number of electron 674.0000009 magnetization 0.7222903 augmentation part 200.1274202 magnetization 0.5779316 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.289591 electrons x Angstroem Tr[quadrupol] -14406.093183 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002453 eV added-field ion interaction -11.072275 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69313E-01 rms(broyden)= 0.69313E-01 rms(prec ) = 0.72073E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3551 23.5075 4.3761 2.6359 2.6359 2.7129 1.7038 1.7038 1.7811 1.2487 1.2487 1.0064 1.0064 0.9032 0.8018 0.8018 0.5758 0.5758 0.5901 0.5901 0.5731 0.5261 0.5261 0.3724 0.1665 0.1665 0.3398 0.3185 0.3185 0.2800 0.2800 0.2943 0.2095 0.2095 0.1677 0.1750 0.1846 0.1963 0.1902 0.2778 0.2493 0.2428 0.2428 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.57756457 Ewald energy TEWEN = 352949.87772989 -Hartree energ DENC = -402934.42048807 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.38966540 PAW double counting = 61040.36425572 -59418.58030698 entropy T*S EENTRO = -0.00108700 eigenvalues EBANDS = -2450.02496033 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.86699350 eV energy without entropy = -414.86590650 energy(sigma->0) = -414.86663117 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11022 total energy-change (2. order) :-0.4892115E-01 (-0.2063468E-03) number of electron 674.0000009 magnetization 0.5734922 augmentation part 200.1231254 magnetization 0.4405050 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.290608 electrons x Angstroem Tr[quadrupol] -14405.883910 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002471 eV added-field ion interaction -11.111134 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54918E-01 rms(broyden)= 0.54918E-01 rms(prec ) = 0.57520E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3650 23.7542 4.7962 2.6636 2.6636 3.0253 1.7489 1.7489 1.7152 1.2437 1.2437 1.0236 1.0236 0.9658 0.8300 0.8300 0.5839 0.5839 0.6723 0.6025 0.6025 0.5029 0.5029 0.4895 0.3746 0.1646 0.1646 0.3276 0.3276 0.2808 0.2808 0.3054 0.2987 0.2150 0.2150 0.1680 0.1753 0.1838 0.1963 0.1912 0.2745 0.2493 0.2423 0.2423 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.53868807 Ewald energy TEWEN = 352949.87772989 -Hartree energ DENC = -402932.32629898 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.33147994 PAW double counting = 61040.86522165 -59419.06544130 entropy T*S EENTRO = -0.00109646 eigenvalues EBANDS = -2452.08683078 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.91591465 eV energy without entropy = -414.91481819 energy(sigma->0) = -414.91554917 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11330 total energy-change (2. order) :-0.3212536E-01 (-0.1845805E-03) number of electron 674.0000009 magnetization 0.4402379 augmentation part 200.1189848 magnetization 0.3279866 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.294743 electrons x Angstroem Tr[quadrupol] -14405.844808 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002542 eV added-field ion interaction -9.510433 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41395E-01 rms(broyden)= 0.41395E-01 rms(prec ) = 0.44091E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3840 24.0105 5.5810 3.2406 2.6775 2.6775 1.7981 1.7981 1.8081 1.2736 1.2736 1.1493 1.0148 1.0148 0.8184 0.8184 0.7962 0.5860 0.5860 0.5960 0.5650 0.5650 0.5358 0.5358 0.3786 0.1628 0.1628 0.3326 0.3326 0.2804 0.2804 0.3161 0.3056 0.2158 0.2158 0.1681 0.1753 0.1838 0.1963 0.1912 0.2829 0.2608 0.2427 0.2427 0.2498 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.13931821 Ewald energy TEWEN = 352949.87772989 -Hartree energ DENC = -402931.88053335 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.29120951 PAW double counting = 61041.09190808 -59419.27891204 entropy T*S EENTRO = -0.00114097 eigenvalues EBANDS = -2454.13825264 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.94804001 eV energy without entropy = -414.94689905 energy(sigma->0) = -414.94765969 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11602 total energy-change (2. order) :-0.3143978E-01 (-0.1588878E-03) number of electron 674.0000009 magnetization 0.2813809 augmentation part 200.1141413 magnetization 0.1901202 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.310827 electrons x Angstroem Tr[quadrupol] -14405.077409 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002826 eV added-field ion interaction -23.012939 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29249E-01 rms(broyden)= 0.29248E-01 rms(prec ) = 0.31651E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1794 16.1914 4.7755 2.2765 2.2765 2.7734 1.8162 1.6128 1.6128 0.9050 0.9050 1.0192 0.8062 0.8062 0.7690 0.7690 0.6211 0.6211 0.5364 0.5364 0.5243 0.3748 0.3748 0.3588 0.1634 0.1634 0.3201 0.3201 0.2948 0.2817 0.2817 0.2061 0.2061 0.1675 0.1755 0.2211 0.1901 0.1857 0.2444 0.2444 0.2493 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.63652733 Ewald energy TEWEN = 352949.87772989 -Hartree energ DENC = -402932.05390921 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.25352335 PAW double counting = 61042.01831676 -59420.20133861 entropy T*S EENTRO = -0.00137196 eigenvalues EBANDS = -2440.45959066 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.97947979 eV energy without entropy = -414.97810783 energy(sigma->0) = -414.97902247 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10814 total energy-change (2. order) :-0.1936284E-01 (-0.6171208E-04) number of electron 674.0000009 magnetization 0.2358258 augmentation part 200.1109703 magnetization 0.1828129 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.323239 electrons x Angstroem Tr[quadrupol] -14404.793311 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003057 eV added-field ion interaction -29.718448 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21470E-01 rms(broyden)= 0.21469E-01 rms(prec ) = 0.24190E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2221 17.2002 5.5946 2.2672 2.2672 2.7298 2.0453 1.6300 1.6300 0.9847 0.9847 0.9733 0.9733 0.9440 0.7902 0.7902 0.6443 0.6443 0.5381 0.5381 0.5473 0.3930 0.3718 0.3718 0.3473 0.1632 0.1632 0.3188 0.3188 0.1675 0.2065 0.2065 0.1755 0.1900 0.1856 0.2211 0.2937 0.2809 0.2809 0.2447 0.2447 0.2458 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1323.93078812 Ewald energy TEWEN = 352949.87772989 -Hartree energ DENC = -402933.33365338 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.23180954 PAW double counting = 61042.34265907 -59420.52288533 entropy T*S EENTRO = -0.00151929 eigenvalues EBANDS = -2432.47440457 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.99884263 eV energy without entropy = -414.99732334 energy(sigma->0) = -414.99833620 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11873 total energy-change (2. order) :-0.4145864E-01 (-0.1184301E-03) number of electron 674.0000009 magnetization 0.2126577 augmentation part 200.1073757 magnetization 0.1713907 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 -0.332759 electrons x Angstroem Tr[quadrupol] -14404.685674 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003239 eV added-field ion interaction -32.579345 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16370E-01 rms(broyden)= 0.16369E-01 rms(prec ) = 0.19792E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2302 17.3253 6.2060 2.2690 2.2690 2.7256 2.3893 1.6308 1.3836 1.0585 1.0585 1.0014 1.0014 0.9514 0.7793 0.7793 0.7338 0.5367 0.5367 0.6098 0.6098 0.4961 0.1491 0.1491 0.3733 0.3645 0.3645 0.1676 0.1753 0.1862 0.1889 0.2076 0.2076 0.3353 0.3144 0.3144 0.2940 0.2940 0.2217 0.2743 0.2443 0.2443 0.2451 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1321.06970799 Ewald energy TEWEN = 352949.87772989 -Hartree energ DENC = -402935.19664453 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.19173349 PAW double counting = 61043.61534534 -59421.80952762 entropy T*S EENTRO = -0.00155815 eigenvalues EBANDS = -2427.73772099 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.04030127 eV energy without entropy = -415.03874312 energy(sigma->0) = -415.03978188 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11278 total energy-change (2. order) :-0.2702675E-01 (-0.6095124E-04) number of electron 674.0000009 magnetization 0.1560300 augmentation part 200.1046106 magnetization 0.1204540 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 -0.342624 electrons x Angstroem Tr[quadrupol] -14404.731882 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003434 eV added-field ion interaction -32.522944 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15071E-01 rms(broyden)= 0.15071E-01 rms(prec ) = 0.16367E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2523 17.6477 6.8714 2.6968 2.6968 2.2814 2.2814 1.4962 1.4962 1.1261 1.1261 1.0122 1.0122 1.0737 0.8334 0.7513 0.7513 0.5492 0.5492 0.6284 0.6284 0.5927 0.4261 0.3883 0.3708 0.3708 0.1537 0.1537 0.3335 0.3151 0.3151 0.2941 0.1677 0.2057 0.2057 0.1753 0.1900 0.1857 0.2208 0.2783 0.2607 0.2453 0.2453 0.2433 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1321.12591433 Ewald energy TEWEN = 352949.87772989 -Hartree energ DENC = -402937.14881073 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.16698819 PAW double counting = 61042.76976816 -59420.95911582 entropy T*S EENTRO = -0.00158758 eigenvalues EBANDS = -2425.84884777 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.06732802 eV energy without entropy = -415.06574044 energy(sigma->0) = -415.06679883 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11686 total energy-change (2. order) :-0.3129621E-01 (-0.4868561E-04) number of electron 674.0000009 magnetization 0.0906155 augmentation part 200.1039869 magnetization 0.0696748 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.356598 electrons x Angstroem Tr[quadrupol] -14404.871063 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003720 eV added-field ion interaction -31.721554 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18007E-01 rms(broyden)= 0.18006E-01 rms(prec ) = 0.19196E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2866 18.4686 7.5202 2.8056 2.8056 2.2697 2.2697 1.8501 1.8501 1.2197 0.9628 0.9628 1.0208 1.0208 0.7958 0.7958 0.7623 0.7623 0.6227 0.6227 0.5458 0.5458 0.4954 0.3920 0.3702 0.3702 0.1550 0.1550 0.3466 0.3250 0.3135 0.1676 0.2035 0.2035 0.1753 0.1909 0.1856 0.2207 0.2986 0.2874 0.2789 0.2613 0.2452 0.2452 0.2435 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1321.92701865 Ewald energy TEWEN = 352949.87772989 -Hartree energ DENC = -402940.00159073 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.13618671 PAW double counting = 61040.42761303 -59418.60443462 entropy T*S EENTRO = -0.00093380 eigenvalues EBANDS = -2423.81084668 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.09862423 eV energy without entropy = -415.09769043 energy(sigma->0) = -415.09831297 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11547 total energy-change (2. order) :-0.3124683E-01 (-0.4890088E-04) number of electron 674.0000009 magnetization 0.0567597 augmentation part 200.1078445 magnetization 0.0541898 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.368118 electrons x Angstroem Tr[quadrupol] -14405.088581 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003964 eV added-field ion interaction -29.451304 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17983E-01 rms(broyden)= 0.17972E-01 rms(prec ) = 0.19168E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2428 15.7322 7.1786 2.9373 2.0534 2.0534 2.4287 2.4287 1.3180 1.3180 0.8879 0.8879 0.7745 0.7745 0.6367 0.6367 0.6012 0.6012 0.4768 0.4768 0.5022 0.3983 0.3983 0.1433 0.1433 0.3477 0.3373 0.1593 0.1682 0.1730 0.1850 0.1898 0.1961 0.3130 0.2980 0.2843 0.2772 0.2650 0.2429 0.2429 0.2453 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1324.19702456 Ewald energy TEWEN = 352949.87772989 -Hartree energ DENC = -402942.57068841 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.10146374 PAW double counting = 61038.48288032 -59416.65116005 entropy T*S EENTRO = 0.00083892 eigenvalues EBANDS = -2423.51859335 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.12987106 eV energy without entropy = -415.13070999 energy(sigma->0) = -415.13015071 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10586 total energy-change (2. order) :-0.1134296E-01 (-0.2894278E-04) number of electron 674.0000009 magnetization 0.0460175 augmentation part 200.1118414 magnetization 0.0410845 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.373689 electrons x Angstroem Tr[quadrupol] -14405.233636 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004085 eV added-field ion interaction -27.667101 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15384E-01 rms(broyden)= 0.15372E-01 rms(prec ) = 0.17771E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2424 15.8721 7.5534 2.0578 2.0578 3.0048 2.4628 2.4628 1.3106 1.3106 0.8868 0.8868 0.7963 0.7963 0.7451 0.6340 0.6340 0.6019 0.6019 0.4236 0.4236 0.4315 0.1448 0.1448 0.3798 0.3798 0.1678 0.1783 0.1783 0.1896 0.1943 0.1943 0.3275 0.3275 0.3134 0.3008 0.2809 0.2809 0.2698 0.2431 0.2431 0.2452 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.98110625 Ewald energy TEWEN = 352949.87772989 -Hartree energ DENC = -402943.88645179 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.08615620 PAW double counting = 61037.79106827 -59415.95641941 entropy T*S EENTRO = 0.00233313 eigenvalues EBANDS = -2423.98736988 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.14121403 eV energy without entropy = -415.14354716 energy(sigma->0) = -415.14199174 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9934 total energy-change (2. order) :-0.3858443E-02 (-0.1344074E-04) number of electron 674.0000009 magnetization 0.0346101 augmentation part 200.1109719 magnetization 0.0218482 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.380498 electrons x Angstroem Tr[quadrupol] -14405.346706 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004236 eV added-field ion interaction -27.035929 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13878E-01 rms(broyden)= 0.13871E-01 rms(prec ) = 0.16436E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2558 15.9742 8.1831 3.0373 2.5081 2.5081 2.0559 2.0559 1.2765 1.2402 1.2402 0.8262 0.8262 0.7854 0.7854 0.6619 0.6619 0.6359 0.6359 0.5639 0.4584 0.4584 0.4220 0.1415 0.1415 0.3954 0.1676 0.1780 0.1780 0.1894 0.1935 0.1935 0.3505 0.3374 0.3250 0.3012 0.3012 0.2766 0.2766 0.2430 0.2430 0.2454 0.2652 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.61212771 Ewald energy TEWEN = 352949.87772989 -Hartree energ DENC = -402945.87223202 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.08195181 PAW double counting = 61037.55149670 -59415.71243186 entropy T*S EENTRO = 0.00321538 eigenvalues EBANDS = -2422.63756339 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.14507247 eV energy without entropy = -415.14828785 energy(sigma->0) = -415.14614426 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9969 total energy-change (2. order) :-0.2576242E-02 (-0.1370398E-04) number of electron 674.0000009 magnetization 0.0381918 augmentation part 200.0708315 magnetization -0.0034782 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.389563 electrons x Angstroem Tr[quadrupol] -14405.488094 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004440 eV added-field ion interaction -26.517749 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29294E-01 rms(broyden)= 0.29063E-01 rms(prec ) = 0.33506E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2524 16.1190 8.5610 3.0871 2.5098 2.5098 1.9753 1.9753 1.3903 1.3903 1.0637 1.0637 0.8179 0.8179 0.7456 0.7456 0.6531 0.6531 0.6393 0.6393 0.4436 0.4436 0.4206 0.1166 0.1166 0.3952 0.3522 0.3337 0.3337 0.1673 0.1768 0.1768 0.1899 0.1892 0.3146 0.3002 0.3101 0.2167 0.2230 0.2423 0.2423 0.2444 0.2748 0.2720 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.13010362 Ewald energy TEWEN = 352949.87772989 -Hartree energ DENC = -402948.64145664 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.07993925 PAW double counting = 61037.14834298 -59415.30529662 entropy T*S EENTRO = 0.00035244 eigenvalues EBANDS = -2420.38799695 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.14764871 eV energy without entropy = -415.14800116 energy(sigma->0) = -415.14776619 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8317 total energy-change (2. order) :-0.4837259E-03 (-0.7530010E-05) number of electron 674.0000009 magnetization 0.0251388 augmentation part 200.0888855 magnetization 0.0031319 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.388525 electrons x Angstroem Tr[quadrupol] -14405.544195 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004416 eV added-field ion interaction -25.287883 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10350E-01 rms(broyden)= 0.10301E-01 rms(prec ) = 0.11619E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2615 16.1225 8.8975 3.1109 2.5592 2.5592 2.0244 2.0244 1.5112 1.5112 1.1205 1.1205 0.8331 0.8331 0.8036 0.8036 0.6981 0.6366 0.6366 0.5908 0.5908 0.4459 0.4459 0.1140 0.1140 0.4249 0.3885 0.3669 0.1672 0.1760 0.1760 0.3395 0.3395 0.1896 0.1892 0.2086 0.3207 0.3006 0.3006 0.2734 0.2734 0.2350 0.2422 0.2422 0.2443 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.35999307 Ewald energy TEWEN = 352949.87772989 -Hartree energ DENC = -402948.52939158 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.07925144 PAW double counting = 61036.57945702 -59414.73200832 entropy T*S EENTRO = 0.00158541 eigenvalues EBANDS = -2421.73538268 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.14813244 eV energy without entropy = -415.14971785 energy(sigma->0) = -415.14866091 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7522 total energy-change (2. order) :-0.9666015E-03 (-0.3192644E-05) number of electron 674.0000009 magnetization 0.0147724 augmentation part 200.0915604 magnetization -0.0062719 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.390102 electrons x Angstroem Tr[quadrupol] -14405.559451 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004452 eV added-field ion interaction -25.390540 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84107E-02 rms(broyden)= 0.84023E-02 rms(prec ) = 0.93956E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0911 10.4832 6.3510 2.7905 1.8598 1.8598 2.0990 2.0990 1.5446 1.1514 1.1514 1.0215 0.8341 0.8341 0.7408 0.7408 0.7097 0.5881 0.5881 0.5008 0.5008 0.0904 0.4564 0.3911 0.3911 0.1396 0.3476 0.3308 0.1664 0.1746 0.1795 0.1905 0.2014 0.3077 0.3018 0.2785 0.2732 0.2520 0.2398 0.2398 0.2443 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.25730078 Ewald energy TEWEN = 352949.87772989 -Hartree energ DENC = -402948.97677286 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.07910030 PAW double counting = 61036.35697592 -59414.50926331 entropy T*S EENTRO = 0.00174246 eigenvalues EBANDS = -2421.18654552 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.14909904 eV energy without entropy = -415.15084150 energy(sigma->0) = -415.14967986 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6730 total energy-change (2. order) :-0.4368853E-03 (-0.1683257E-05) number of electron 674.0000009 magnetization 0.0144964 augmentation part 200.0925560 magnetization -0.0138499 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.391163 electrons x Angstroem Tr[quadrupol] -14405.578081 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004476 eV added-field ion interaction -25.459558 eV (added to PSCEN) Broyden mixing: rms(total) = 0.97403E-02 rms(broyden)= 0.97314E-02 rms(prec ) = 0.10335E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0948 10.4985 6.7420 2.7623 1.8589 1.8589 2.2248 2.2248 1.6498 1.2560 1.2560 0.8415 0.8415 0.7911 0.7911 0.8541 0.6510 0.6510 0.5838 0.5838 0.4245 0.4245 0.4506 0.3906 0.1116 0.1242 0.3453 0.3453 0.1667 0.1727 0.1765 0.1923 0.1923 0.3178 0.2531 0.2424 0.2424 0.2443 0.3011 0.2992 0.2737 0.2761 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.18825815 Ewald energy TEWEN = 352949.87772989 -Hartree energ DENC = -402949.42568527 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.08003526 PAW double counting = 61036.46655945 -59414.62055223 entropy T*S EENTRO = 0.00181402 eigenvalues EBANDS = -2420.66832851 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.14953593 eV energy without entropy = -415.15134995 energy(sigma->0) = -415.15014060 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6427 total energy-change (2. order) :-0.2735507E-03 (-0.8178368E-06) number of electron 674.0000009 magnetization 0.0233219 augmentation part 200.0912820 magnetization -0.0111036 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.391900 electrons x Angstroem Tr[quadrupol] -14405.586666 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004493 eV added-field ion interaction -25.507557 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12142E-01 rms(broyden)= 0.12137E-01 rms(prec ) = 0.12873E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0802 10.3719 6.8466 1.9238 1.9238 2.5189 2.5189 2.1752 1.6121 1.2896 1.2896 0.8962 0.8554 0.8554 0.7925 0.7925 0.6408 0.6408 0.5952 0.5952 0.4098 0.4098 0.4639 0.1227 0.1227 0.3715 0.3618 0.3618 0.1659 0.1726 0.1824 0.1907 0.2121 0.2121 0.3213 0.3021 0.3021 0.2697 0.2697 0.2708 0.2513 0.2429 0.2446 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.14024216 Ewald energy TEWEN = 352949.87772989 -Hartree energ DENC = -402949.70100999 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.08045849 PAW double counting = 61036.54429419 -59414.69811891 entropy T*S EENTRO = 0.00172315 eigenvalues EBANDS = -2420.34576178 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.14980948 eV energy without entropy = -415.15153263 energy(sigma->0) = -415.15038386 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5540 total energy-change (2. order) : 0.5326301E-04 (-0.3858814E-06) number of electron 674.0000009 magnetization 0.0250416 augmentation part 200.0939218 magnetization -0.0114449 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.391393 electrons x Angstroem Tr[quadrupol] -14405.585462 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004482 eV added-field ion interaction -25.474553 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10686E-01 rms(broyden)= 0.10684E-01 rms(prec ) = 0.10964E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0717 10.4666 6.9369 2.6900 1.8268 1.8268 2.2784 2.2208 1.6214 1.3751 1.3751 0.8762 0.8762 0.9199 0.8331 0.8331 0.6512 0.6512 0.5894 0.5894 0.3778 0.3778 0.5083 0.0989 0.0989 0.4039 0.4039 0.3851 0.3325 0.3325 0.1671 0.1752 0.1840 0.1893 0.3150 0.2090 0.2965 0.2853 0.2445 0.2445 0.2731 0.2533 0.2450 0.2450 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.17325757 Ewald energy TEWEN = 352949.87772989 -Hartree energ DENC = -402949.67916720 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.08108746 PAW double counting = 61036.69737755 -59414.85159373 entropy T*S EENTRO = 0.00192595 eigenvalues EBANDS = -2420.40100703 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.14975621 eV energy without entropy = -415.15168216 energy(sigma->0) = -415.15039820 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5658 total energy-change (2. order) :-0.1903126E-03 (-0.5988110E-06) number of electron 674.0000009 magnetization 0.0278096 augmentation part 200.0907417 magnetization -0.0188755 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.391937 electrons x Angstroem Tr[quadrupol] -14405.592140 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004494 eV added-field ion interaction -25.509976 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15011E-01 rms(broyden)= 0.15003E-01 rms(prec ) = 0.15653E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0566 10.4244 7.0616 2.6356 1.8012 1.8012 2.3654 2.1615 1.6182 1.4217 1.4217 0.9153 0.9153 0.9180 0.8192 0.8192 0.0730 0.4268 0.4268 0.6302 0.6302 0.6218 0.5586 0.5586 0.0731 0.4192 0.4192 0.3848 0.1371 0.3384 0.3384 0.1670 0.1752 0.1829 0.1892 0.2029 0.3173 0.3002 0.2879 0.2706 0.2729 0.2527 0.2432 0.2459 0.2459 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.13782224 Ewald energy TEWEN = 352949.87772989 -Hartree energ DENC = -402949.90083631 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.08133585 PAW double counting = 61036.71794467 -59414.87208180 entropy T*S EENTRO = 0.00169502 eigenvalues EBANDS = -2420.14418939 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.14994653 eV energy without entropy = -415.15164154 energy(sigma->0) = -415.15051153 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5563 total energy-change (2. order) : 0.1476340E-03 (-0.5567796E-06) number of electron 674.0000009 magnetization 0.0053559 augmentation part 200.0906282 magnetization -0.0456405 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.391783 electrons x Angstroem Tr[quadrupol] -14405.591840 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004491 eV added-field ion interaction -25.499893 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15919E-01 rms(broyden)= 0.15917E-01 rms(prec ) = 0.16552E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0211 10.1982 5.3182 2.8520 2.4655 2.1029 0.7883 1.4814 1.4814 1.2669 1.2669 0.6298 0.6298 0.7709 0.7709 0.7406 0.6183 0.6183 0.6672 0.5651 0.4724 0.4407 0.4407 0.0863 0.0992 0.3675 0.3400 0.1756 0.1939 0.1661 0.1668 0.2055 0.3147 0.3097 0.2927 0.2741 0.2714 0.2553 0.2496 0.2441 0.2441 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.14790943 Ewald energy TEWEN = 352949.87772989 -Hartree energ DENC = -402949.90018431 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.08170471 PAW double counting = 61036.73062262 -59414.88473389 entropy T*S EENTRO = 0.00167633 eigenvalues EBANDS = -2420.15515698 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.14979889 eV energy without entropy = -415.15147522 energy(sigma->0) = -415.15035767 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6916 total energy-change (2. order) : 0.2971924E-03 (-0.3682642E-05) number of electron 674.0000009 magnetization 0.0014914 augmentation part 200.0895965 magnetization -0.0258698 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.392568 electrons x Angstroem Tr[quadrupol] -14405.594818 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004509 eV added-field ion interaction -25.551007 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12249E-01 rms(broyden)= 0.12226E-01 rms(prec ) = 0.13330E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0361 10.6473 5.1940 2.9306 2.8737 2.0179 1.0599 1.6624 1.4972 1.2207 1.2207 0.8740 0.8740 0.6420 0.6420 0.7438 0.6128 0.6128 0.6729 0.5391 0.4871 0.4214 0.4214 0.0777 0.0916 0.4027 0.3580 0.3461 0.1687 0.1668 0.1748 0.1946 0.3145 0.2108 0.2919 0.2878 0.2755 0.2708 0.2341 0.2519 0.2480 0.2459 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.09677692 Ewald energy TEWEN = 352949.87772989 -Hartree energ DENC = -402949.87528306 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.08011625 PAW double counting = 61036.61031038 -59414.76452742 entropy T*S EENTRO = 0.00158662 eigenvalues EBANDS = -2420.12684459 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.14950170 eV energy without entropy = -415.15108832 energy(sigma->0) = -415.15003057 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6401 total energy-change (2. order) :-0.5182829E-03 (-0.2059136E-05) number of electron 674.0000009 magnetization 0.0047899 augmentation part 200.0928662 magnetization -0.0015916 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.392556 electrons x Angstroem Tr[quadrupol] -14405.597957 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004508 eV added-field ion interaction -25.550242 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56858E-02 rms(broyden)= 0.55968E-02 rms(prec ) = 0.64319E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0533 10.9126 5.5344 3.1560 2.8751 2.1150 0.9521 1.5702 1.5702 1.2940 1.1402 1.1402 0.6416 0.6416 0.8208 0.8208 0.6489 0.6489 0.7263 0.6343 0.0931 0.0931 0.5009 0.5009 0.4336 0.4336 0.3725 0.1667 0.1693 0.1751 0.1917 0.1917 0.3284 0.3284 0.3139 0.2915 0.2773 0.2773 0.2709 0.2412 0.2497 0.2493 0.2463 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.09754240 Ewald energy TEWEN = 352949.87772989 -Hartree energ DENC = -402949.89943274 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.07956213 PAW double counting = 61036.75270126 -59414.90698657 entropy T*S EENTRO = 0.00182790 eigenvalues EBANDS = -2420.10359758 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.15001998 eV energy without entropy = -415.15184788 energy(sigma->0) = -415.15062928 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 73) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7052 total energy-change (2. order) :-0.6550636E-03 (-0.1894926E-05) number of electron 674.0000009 magnetization 0.0150935 augmentation part 200.0912434 magnetization 0.0112368 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.393658 electrons x Angstroem Tr[quadrupol] -14405.605756 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004534 eV added-field ion interaction -25.621977 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67801E-02 rms(broyden)= 0.67710E-02 rms(prec ) = 0.80315E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0675 10.9646 5.8471 3.4761 2.7696 2.1145 0.9214 1.7488 1.3189 1.3189 1.3931 1.3931 0.6989 0.6989 0.8117 0.8117 0.8109 0.7034 0.6078 0.6078 0.5527 0.5527 0.0708 0.4350 0.4350 0.4502 0.1177 0.3563 0.1667 0.1692 0.1749 0.1917 0.1917 0.3256 0.3136 0.3106 0.2248 0.2902 0.2741 0.2686 0.2686 0.2507 0.2461 0.2461 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.02578228 Ewald energy TEWEN = 352949.87772989 -Hartree energ DENC = -402950.23339134 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.07960688 PAW double counting = 61036.86341288 -59415.01825110 entropy T*S EENTRO = 0.00169785 eigenvalues EBANDS = -2419.69789570 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.15067505 eV energy without entropy = -415.15237290 energy(sigma->0) = -415.15124100 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 74) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6714 total energy-change (2. order) :-0.9160858E-04 (-0.1491569E-05) number of electron 674.0000009 magnetization 0.0168713 augmentation part 200.0966973 magnetization -0.0008424 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.393620 electrons x Angstroem Tr[quadrupol] -14405.545348 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004533 eV added-field ion interaction -26.793940 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47323E-02 rms(broyden)= 0.46911E-02 rms(prec ) = 0.47618E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0827 10.9697 6.4254 3.7019 2.7160 2.1725 0.9441 1.8381 1.4106 1.4106 1.3944 1.2581 1.0751 0.6733 0.6733 0.8265 0.8265 0.6242 0.6242 0.7236 0.6012 0.5914 0.0704 0.4698 0.4698 0.3898 0.3898 0.1165 0.3516 0.1665 0.1687 0.1748 0.1912 0.1912 0.3177 0.3164 0.3108 0.2214 0.2774 0.2774 0.2757 0.2711 0.2483 0.2479 0.2450 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.85382003 Ewald energy TEWEN = 352949.87772989 -Hartree energ DENC = -402950.28594981 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.08068575 PAW double counting = 61036.97284840 -59415.12822607 entropy T*S EENTRO = 0.00213259 eigenvalues EBANDS = -2418.47444075 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.15076665 eV energy without entropy = -415.15289925 energy(sigma->0) = -415.15147752 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 75) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5459 total energy-change (2. order) :-0.5086140E-04 (-0.4343919E-06) number of electron 674.0000009 magnetization 0.0026136 augmentation part 200.0968789 magnetization -0.0142087 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.394165 electrons x Angstroem Tr[quadrupol] -14405.490161 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004545 eV added-field ion interaction -28.007031 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43169E-02 rms(broyden)= 0.43153E-02 rms(prec ) = 0.43864E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9681 8.9300 4.3438 2.4199 2.4199 1.9781 0.7149 1.4414 1.4414 1.3066 1.0179 0.8868 0.8868 0.7617 0.7617 0.8239 0.8239 0.7369 0.6180 0.5834 0.4973 0.4973 0.0726 0.1015 0.4495 0.1670 0.1687 0.1743 0.3619 0.3619 0.2022 0.3311 0.2288 0.3114 0.3114 0.2969 0.2450 0.2512 0.2512 0.2752 0.2699 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.64071580 Ewald energy TEWEN = 352949.87772989 -Hartree energ DENC = -402950.44073275 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.08092046 PAW double counting = 61036.95210936 -59415.10730252 entropy T*S EENTRO = 0.00213949 eigenvalues EBANDS = -2417.10703056 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.15081752 eV energy without entropy = -415.15295701 energy(sigma->0) = -415.15153068 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 76) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5696 total energy-change (2. order) : 0.7211883E-04 (-0.4944231E-06) number of electron 674.0000009 magnetization 0.0018360 augmentation part 200.0965455 magnetization -0.0047072 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.394672 electrons x Angstroem Tr[quadrupol] -14405.434468 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004557 eV added-field ion interaction -29.220668 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24138E-02 rms(broyden)= 0.23965E-02 rms(prec ) = 0.25862E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9685 8.9574 4.6817 2.4051 2.4051 1.9710 0.6269 1.4819 1.4819 1.4210 1.1861 0.7775 0.7775 0.8588 0.8588 0.8568 0.8568 0.7276 0.6272 0.5781 0.4962 0.4962 0.0802 0.0978 0.4622 0.4053 0.1671 0.1686 0.1742 0.3570 0.3440 0.2046 0.2185 0.3220 0.3117 0.3027 0.2395 0.2497 0.2446 0.2828 0.2701 0.2757 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1324.42706765 Ewald energy TEWEN = 352949.87772989 -Hartree energ DENC = -402950.48764983 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.08052830 PAW double counting = 61036.91212356 -59415.06764141 entropy T*S EENTRO = 0.00210309 eigenvalues EBANDS = -2415.84563995 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.15074540 eV energy without entropy = -415.15284849 energy(sigma->0) = -415.15144643 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 77) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4865 total energy-change (2. order) :-0.1224946E-03 (-0.3012404E-06) number of electron 674.0000009 magnetization 0.0010300 augmentation part 200.0976535 magnetization -0.0003980 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.394708 electrons x Angstroem Tr[quadrupol] -14405.437253 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004558 eV added-field ion interaction -29.223318 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59387E-03 rms(broyden)= 0.52302E-03 rms(prec ) = 0.57551E-03 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9798 8.9562 5.0931 2.5970 2.1783 2.1783 1.9931 0.6052 1.3494 1.3494 1.2354 0.8217 0.8217 0.8860 0.8860 0.8192 0.8192 0.6831 0.6831 0.6180 0.5125 0.5125 0.5244 0.0806 0.0979 0.4422 0.1686 0.1670 0.1734 0.1845 0.3610 0.3418 0.3418 0.2171 0.3189 0.3119 0.3001 0.2318 0.2430 0.2538 0.2481 0.2700 0.2759 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1324.42441644 Ewald energy TEWEN = 352949.87772989 -Hartree energ DENC = -402950.54918144 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.08053988 PAW double counting = 61036.88440455 -59415.03986309 entropy T*S EENTRO = 0.00219016 eigenvalues EBANDS = -2415.78173759 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.15086789 eV energy without entropy = -415.15305805 energy(sigma->0) = -415.15159795 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 78) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5882 total energy-change (2. order) :-0.1077597E-03 (-0.2556404E-06) number of electron 674.0000009 magnetization 0.0002969 augmentation part 200.1003850 magnetization 0.0008118 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.393066 electrons x Angstroem Tr[quadrupol] -14406.214446 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004520 eV added-field ion interaction -13.855758 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29079E-02 rms(broyden)= 0.28929E-02 rms(prec ) = 0.38595E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9780 9.0114 5.1146 2.7528 2.2056 2.2056 1.9977 0.6055 1.3478 1.3478 1.2287 0.8326 0.8326 0.9879 0.8233 0.8233 0.7779 0.7779 0.6906 0.0225 0.6532 0.6007 0.5067 0.5067 0.0836 0.5075 0.4364 0.1674 0.1682 0.1738 0.1877 0.3569 0.3453 0.2091 0.3166 0.3166 0.3001 0.3082 0.2322 0.2762 0.2690 0.2536 0.2439 0.2469 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.79201484 Ewald energy TEWEN = 352949.87772989 -Hartree energ DENC = -402950.60349524 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.08066157 PAW double counting = 61036.87444439 -59415.03006881 entropy T*S EENTRO = 0.00241812 eigenvalues EBANDS = -2431.09531372 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.15097565 eV energy without entropy = -415.15339377 energy(sigma->0) = -415.15178169 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 79) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4244 total energy-change (2. order) :-0.2412235E-05 (-0.1106900E-06) number of electron 674.0000009 magnetization 0.0002969 augmentation part 200.1003850 magnetization 0.0008118 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.392786 electrons x Angstroem Tr[quadrupol] -14406.632125 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004514 eV added-field ion interaction -5.642392 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.00538679 Ewald energy TEWEN = 352949.87772989 -Hartree energ DENC = -402950.62178641 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.08055513 PAW double counting = 61036.86837808 -59415.02405865 entropy T*S EENTRO = 0.00237503 eigenvalues EBANDS = -2439.29019123 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.15097806 eV energy without entropy = -415.15335309 energy(sigma->0) = -415.15176974 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.2059 0.5201 0.7215 0.9698 (the norm of the test charge is 1.0000) 1 -73.7239 2 -73.7136 3 -73.7194 4 -73.7229 5 -73.7266 6 -73.7250 7 -73.7241 8 -73.7282 9 -73.7283 10 -73.7135 11 -73.7223 12 -73.7103 13 -73.7243 14 -73.7150 15 -73.7295 16 -73.7208 17 -74.2339 18 -74.2475 19 -74.2355 20 -74.2364 21 -74.2297 22 -74.2472 23 -74.2342 24 -74.2582 25 -74.2422 26 -74.2354 27 -74.2365 28 -74.2334 29 -74.2460 30 -74.2397 31 -74.2385 32 -74.2505 33 -74.2688 34 -74.2332 35 -74.2643 36 -74.2419 37 -74.2267 38 -74.2242 39 -74.2338 40 -74.2335 41 -74.2431 42 -74.2388 43 -74.2414 44 -74.2401 45 -74.2247 46 -74.2386 47 -74.2568 48 -74.2271 49 -73.7718 50 -73.6921 51 -73.7530 52 -73.7141 53 -73.7572 54 -73.7033 55 -73.7377 56 -73.7261 57 -73.7157 58 -73.7231 59 -73.7175 60 -73.7284 61 -73.7385 62 -73.7718 63 -73.7140 64 -73.7233 65 -38.4267 66 -38.2299 67 -39.1598 68 -39.6742 69 -75.7795 70 -76.0039 71 -77.3275 72 -77.1512 73 -95.3032 E-fermi : -0.0715 XC(G=0): -5.1594 alpha+bet : -5.3922 Fermi energy: -0.0714641543 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.0668 1.00000 2 -21.1449 1.00000 3 -20.3695 1.00000 4 -19.2120 1.00000 5 -11.5308 1.00000 6 -9.6718 1.00000 7 -8.3615 1.00000 8 -8.3438 1.00000 9 -8.2348 1.00000 10 -7.8344 1.00000 11 -7.8320 1.00000 12 -7.8319 1.00000 13 -7.8275 1.00000 14 -7.8260 1.00000 15 -7.8236 1.00000 16 -7.4237 1.00000 17 -7.1877 1.00000 18 -7.1458 1.00000 19 -6.9375 1.00000 20 -6.9021 1.00000 21 -6.8998 1.00000 22 -6.8973 1.00000 23 -6.7595 1.00000 24 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-.132E+02 -.306E-02 0.337E-02 -.191E-01 ----------------------------------------------------------------------------------------------- -.452E+02 -.897E+01 -.687E+01 0.568E-13 0.853E-13 -.455E-11 0.452E+02 0.901E+01 0.122E+01 0.187E-01 -.345E-01 0.565E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00273 6.36690 0.01942 0.004491 -0.002239 -0.007698 9.61911 8.76693 0.01419 0.003257 -0.004054 0.004178 8.23357 6.36738 0.01906 -0.002061 -0.004375 -0.025265 6.84528 8.76783 0.02373 -0.000883 -0.002697 -0.013344 12.38791 3.96502 0.02101 0.006637 -0.003811 -0.011220 11.00502 1.56278 0.02951 -0.000946 -0.001357 -0.005996 9.61912 3.96483 0.02202 -0.000712 -0.004556 -0.018368 2.69063 1.56575 0.02246 -0.000772 0.006963 0.003297 15.16012 8.76685 0.02748 0.003511 -0.002362 -0.005392 13.77219 6.36774 0.01579 0.002457 -0.000668 -0.006519 12.38797 8.76583 0.02077 0.002959 -0.003698 0.002703 5.45904 6.36726 0.01443 0.001022 -0.005187 -0.013090 8.23158 1.56187 0.02566 0.001041 0.000351 -0.004524 6.84761 3.96344 0.01855 -0.002123 -0.000544 -0.012048 5.46049 1.56365 0.02718 0.001167 -0.000935 -0.001689 4.07386 3.96374 0.01912 0.002598 -0.000706 -0.016369 12.38893 7.16212 2.31751 0.002702 -0.003110 0.001175 11.00626 4.75887 2.31620 0.002271 0.001440 -0.020935 9.62057 7.16503 2.31300 -0.001106 0.001487 -0.006865 13.77502 4.76107 2.30847 0.011481 0.003419 0.006392 11.00536 9.56135 2.32215 -0.000228 -0.001584 0.003351 4.08176 2.36400 2.32606 0.004390 0.008233 -0.008364 8.23703 9.56785 2.31292 -0.002431 0.002956 -0.009802 12.39664 2.35957 2.32232 0.001659 0.010267 0.004952 8.23447 4.75999 2.30867 -0.004577 0.007773 -0.017892 6.84479 7.16283 2.30798 0.005630 0.001279 0.000106 5.46098 4.75907 2.30563 -0.003832 0.010810 0.000519 15.16030 7.16055 2.31288 0.004207 -0.002919 -0.001695 9.62054 2.35660 2.31922 -0.002853 0.006748 -0.003926 13.77377 9.56168 2.32514 0.006659 0.000214 -0.004631 6.84705 2.36049 2.32230 0.001162 0.001986 -0.009580 16.54842 9.55910 2.32992 0.004506 -0.000903 -0.003928 5.46592 3.15732 4.58219 -0.016390 -0.000578 -0.042117 4.07025 5.55519 4.55294 0.012095 0.008245 -0.001058 2.68892 3.15513 4.57923 0.028049 0.011134 0.017568 12.38653 5.55246 4.57045 0.002109 0.007209 -0.014214 6.84599 0.75702 4.58739 0.006005 0.006815 -0.011427 11.00374 7.95898 4.58152 0.003604 0.009693 -0.019902 4.07573 0.76152 4.58425 -0.000049 -0.001350 -0.012677 13.77609 7.96464 4.57523 -0.001453 -0.005147 -0.007059 9.62633 5.55584 4.56191 0.001109 0.003500 -0.032668 8.24352 3.15155 4.56536 -0.025446 0.018885 -0.000664 6.85042 5.56108 4.54723 0.002346 -0.016233 -0.008820 11.01228 3.14472 4.57471 -0.011727 0.022985 -0.013815 8.23201 7.97833 4.55698 0.006489 0.003096 -0.020958 1.30429 0.75941 4.58712 0.004278 -0.001466 -0.022721 5.46112 7.96036 4.57948 0.001621 -0.003408 -0.021930 9.62130 0.75495 4.58878 -0.006525 0.007502 -0.015430 6.84615 3.94572 6.83191 0.023332 0.068838 0.101243 5.45515 1.54396 6.88938 0.019799 0.024362 -0.010024 4.05008 3.95228 6.85484 0.061550 0.037699 0.030893 8.23364 1.54823 6.88325 0.004102 0.035376 0.010000 5.46045 6.36455 6.82963 0.002932 0.003204 -0.031458 15.15681 8.75790 6.89032 0.009586 -0.000290 -0.012505 13.75879 6.36409 6.84346 0.002412 0.010285 0.005787 12.38749 8.75718 6.88777 0.001548 0.010512 -0.011597 2.68275 1.54983 6.88974 0.006337 0.001175 -0.014461 12.38356 3.95302 6.88028 -0.001791 0.008996 -0.022508 11.00307 1.55050 6.89365 -0.002787 0.011783 -0.027389 9.63875 3.95158 6.85317 -0.052876 0.004319 -0.007353 9.62048 8.76369 6.88263 -0.005984 -0.004946 -0.029994 8.25456 6.38624 6.81052 -0.039782 -0.121569 0.188849 6.84926 8.76328 6.88427 0.002467 -0.009113 -0.032899 11.00656 6.35912 6.88100 0.004308 0.001810 -0.042660 8.26113 3.77516 9.34960 -1.842280 3.663098 -0.110176 8.15093 5.43240 8.72956 -1.237198 -1.653792 1.526794 5.56767 4.81923 9.52361 -0.400270 0.519339 -0.125538 4.69224 6.14277 9.49049 0.040905 -0.624674 -0.046250 7.65563 4.74429 9.44458 2.131879 -0.553275 -4.612036 4.66195 5.17292 9.29716 0.333913 0.163690 0.182201 8.77599 3.58236 10.90360 -1.269053 -0.362431 2.446952 6.37171 4.90426 11.48419 2.822458 -1.928942 0.441902 7.61160 4.04732 11.75357 -0.672904 0.605441 0.632587 ----------------------------------------------------------------------------------- total drift: -0.000586 0.000434 0.001789 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -452.8541671582 eV energy without entropy= -452.8565421892 energy(sigma->0) = -452.85495884 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.375 0.214 7.202 7.791 2 0.375 0.213 7.203 7.791 3 0.375 0.214 7.203 7.791 4 0.375 0.214 7.203 7.792 5 0.375 0.214 7.202 7.792 6 0.376 0.214 7.203 7.793 7 0.375 0.214 7.203 7.792 8 0.376 0.214 7.202 7.792 9 0.375 0.214 7.202 7.792 10 0.375 0.213 7.203 7.791 11 0.375 0.214 7.202 7.791 12 0.374 0.213 7.204 7.791 13 0.375 0.214 7.203 7.792 14 0.375 0.214 7.203 7.792 15 0.375 0.215 7.201 7.792 16 0.375 0.214 7.202 7.791 17 0.365 0.273 7.198 7.835 18 0.366 0.274 7.197 7.837 19 0.365 0.273 7.198 7.836 20 0.365 0.274 7.198 7.838 21 0.365 0.272 7.198 7.836 22 0.366 0.274 7.197 7.836 23 0.365 0.273 7.198 7.837 24 0.366 0.274 7.196 7.835 25 0.366 0.274 7.198 7.837 26 0.365 0.273 7.198 7.837 27 0.366 0.274 7.198 7.838 28 0.365 0.273 7.198 7.837 29 0.366 0.274 7.197 7.836 30 0.365 0.273 7.197 7.835 31 0.365 0.273 7.198 7.837 32 0.366 0.273 7.196 7.835 33 0.366 0.275 7.192 7.833 34 0.366 0.274 7.199 7.839 35 0.366 0.275 7.194 7.835 36 0.365 0.273 7.198 7.836 37 0.365 0.272 7.198 7.835 38 0.364 0.271 7.198 7.834 39 0.365 0.273 7.198 7.836 40 0.365 0.273 7.198 7.836 41 0.367 0.274 7.198 7.839 42 0.366 0.274 7.197 7.838 43 0.367 0.275 7.198 7.840 44 0.366 0.274 7.198 7.839 45 0.366 0.273 7.202 7.841 46 0.366 0.274 7.197 7.837 47 0.366 0.274 7.194 7.834 48 0.365 0.273 7.199 7.837 49 0.365 0.215 7.212 7.792 50 0.374 0.213 7.207 7.794 51 0.364 0.212 7.207 7.784 52 0.375 0.215 7.204 7.794 53 0.368 0.215 7.213 7.796 54 0.375 0.214 7.205 7.793 55 0.376 0.216 7.208 7.800 56 0.376 0.215 7.201 7.792 57 0.375 0.215 7.203 7.792 58 0.376 0.215 7.203 7.794 59 0.375 0.215 7.202 7.792 60 0.376 0.217 7.212 7.804 61 0.376 0.217 7.200 7.793 62 0.383 0.228 7.216 7.827 63 0.375 0.214 7.203 7.793 64 0.375 0.215 7.203 7.794 65 0.972 0.485 0.253 1.710 66 1.038 0.521 0.247 1.806 67 1.135 0.627 0.335 2.096 68 1.160 0.606 0.338 2.103 69 0.153 0.621 0.000 0.774 70 0.148 0.636 0.000 0.784 71 0.157 0.616 0.000 0.773 72 0.158 0.610 0.000 0.768 73 0.534 0.665 0.089 1.288 -------------------------------------------------- tot 29.14 21.01 462.12 512.27 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): 6611.400 User time (sec): 5417.922 System time (sec): 1193.478 Elapsed time (sec): 6616.004 Maximum memory used (kb): 214964. Average memory used (kb): N/A Minor page faults: 486386 Major page faults: 8 Voluntary context switches: 3687