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 2024.09.27 06:12:24 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 5 2.77 4 2.77 6 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 15 2.77 13 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 11 2.77 8 2.77 13 2.77 14 2.77 16 2.77 22 2.80 31 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- 36 2.77 19 2.77 40 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 27 2.77 22 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 38 2.77 17 2.77 39 2.77 37 2.77 31 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 2.77 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 18 2.77 46 2.77 29 2.78 32 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 18 2.77 31 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 2.76 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 28 2.77 25 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 40 2.77 26 2.77 17 2.77 30 2.77 27 2.77 47 2.78 9 2.79 12 2.80 10 2.80 29 0.745 0.245 0.080- 42 2.75 44 2.76 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 29 2.77 17 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 33 2.76 22 2.77 30 2.77 27 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 2.76 22 2.76 31 2.76 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 2.80 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 35 2.77 34 2.77 44 2.77 38 2.78 55 2.78 40 2.78 64 2.81 58 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 48 2.77 31 2.78 52 2.80 50 2.80 56 2.80 38 0.578 0.829 0.158- 21 2.77 41 2.77 17 2.77 37 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 33 2.77 22 2.77 37 2.77 21 2.77 46 2.77 38 2.77 23 2.77 50 2.80 61 2.80 57 2.81 40 0.828 0.829 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 25 2.77 19 2.77 38 2.77 42 2.77 43 2.78 44 2.78 45 2.79 60 2.80 64 2.82 42 0.579 0.328 0.157- 29 2.75 31 2.76 48 2.77 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 0.829 0.328 0.157- 46 2.76 24 2.76 35 2.76 29 2.76 48 2.77 42 2.77 36 2.77 18 2.78 41 2.78 60 2.78 58 2.80 59 2.81 45 0.327 0.831 0.157- 23 2.75 46 2.76 39 2.76 19 2.76 62 2.76 26 2.76 47 2.77 38 2.77 43 2.78 41 2.79 63 2.82 61 2.82 46 0.078 0.079 0.158- 45 2.76 44 2.76 32 2.77 35 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 43 2.77 46 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 2.77 44 2.77 40 2.77 32 2.77 47 2.77 46 2.77 30 2.77 37 2.77 29 2.78 52 2.80 59 2.80 54 2.80 49 0.412 0.411 0.235- 66 2.73 33 2.76 52 2.77 50 2.78 42 2.78 53 2.79 60 2.79 51 2.80 43 2.80 62 2.81 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 0.160 0.412 0.236- 58 2.76 57 2.77 35 2.77 55 2.78 50 2.79 53 2.79 33 2.79 49 2.80 34 2.80 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 56 2.77 53 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 61 2.77 64 2.77 52 2.77 54 2.77 37 2.80 38 2.81 40 2.81 57 0.161 0.161 0.237- 63 2.76 61 2.77 51 2.77 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 2.75 51 2.76 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 0.663 0.412 0.236- 58 2.75 59 2.76 64 2.77 52 2.78 44 2.78 49 2.79 42 2.80 62 2.80 41 2.80 61 0.411 0.913 0.237- 62 2.75 50 2.75 57 2.77 56 2.77 63 2.77 64 2.78 39 2.80 38 2.80 45 2.82 62 0.412 0.665 0.235- 66 2.16 61 2.75 64 2.75 45 2.76 63 2.76 41 2.76 43 2.79 53 2.79 60 2.80 49 2.81 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 0.542 0.400 0.322- 69 1.05 66 1.69 66 0.452 0.564 0.301- 69 1.03 65 1.69 62 2.16 49 2.73 67 0.251 0.503 0.328- 70 1.01 68 1.58 68 0.104 0.640 0.327- 70 0.99 67 1.58 53 2.78 69 0.447 0.494 0.323- 66 1.03 65 1.05 70 0.151 0.539 0.320- 68 0.99 67 1.01 71 0.608 0.369 0.375- 72 0.323 0.507 0.395- 73 0.472 0.425 0.406- 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) 0.660850730 0.663104190 0.000667160 0.411075480 0.913065520 0.000495130 0.411049060 0.663151220 0.000647580 0.160831590 0.913156800 0.000821330 0.910867190 0.412947730 0.000717210 0.911219370 0.162757000 0.001016160 0.661133590 0.412927910 0.000752900 0.161129800 0.163076160 0.000771090 0.910859520 0.913060890 0.000956790 0.910599960 0.663200080 0.000544130 0.660866170 0.912956160 0.000722050 0.160814910 0.663137180 0.000498850 0.661114730 0.162674640 0.000885010 0.411224040 0.412791420 0.000640310 0.411085970 0.162849580 0.000930890 0.161032010 0.412822910 0.000642160 0.744466370 0.745922690 0.079772970 0.744888980 0.495626320 0.079721760 0.494604150 0.746233850 0.079616460 0.994529800 0.495861580 0.079459080 0.494723740 0.995804850 0.079936250 0.245029690 0.246203790 0.080040760 0.244695570 0.996465860 0.079617700 0.995228620 0.245742560 0.079936040 0.494809100 0.495770270 0.079467520 0.244372300 0.745996250 0.079463130 0.244698840 0.495669230 0.079368770 0.994532580 0.745753120 0.079625010 0.745006430 0.245435680 0.079836040 0.744427800 0.995838290 0.080035770 0.494651620 0.245829640 0.079929020 0.994835370 0.995532870 0.080212670 0.328542340 0.328772220 0.157660820 0.077852140 0.578554760 0.156715590 0.078225620 0.328592090 0.157607480 0.828055220 0.578283550 0.157304320 0.578069220 0.078842910 0.157891800 0.578026220 0.828924060 0.157686490 0.327949650 0.079283250 0.157779680 0.827791490 0.829480970 0.157483960 0.578921010 0.578618000 0.157015530 0.579346700 0.328261950 0.157160100 0.328296870 0.579099870 0.156542640 0.829414810 0.327561900 0.157469240 0.327054810 0.830883960 0.156859600 0.078091130 0.079038530 0.157878790 0.078069870 0.828971800 0.157654960 0.828476820 0.078603660 0.157945930 0.412056690 0.410993270 0.235242040 0.411643750 0.160827440 0.237122050 0.159612600 0.411576370 0.235923540 0.661976250 0.161307150 0.236958920 0.161136710 0.662709930 0.235117680 0.911036050 0.912085910 0.237171780 0.909573710 0.662776670 0.235554980 0.661259910 0.912044680 0.237073290 0.161268350 0.161364210 0.237128070 0.911071290 0.411683230 0.236804030 0.911667370 0.161470580 0.237270430 0.663395480 0.411514810 0.235967820 0.411357520 0.912672040 0.236885820 0.411976100 0.664816570 0.234525710 0.161446040 0.912616010 0.236953260 0.661587240 0.662263480 0.236821270 0.542344830 0.399857290 0.321922710 0.452292250 0.563570440 0.300867520 0.251039600 0.502831550 0.328003770 0.103516340 0.640288260 0.326947610 0.447453510 0.493825980 0.323275120 0.150633490 0.539158880 0.319707490 0.607972930 0.369271520 0.375142300 0.322912470 0.506744120 0.394842800 0.472494590 0.424909320 0.406146760 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) 0.66085073 0.66310419 0.00066716 0.41107548 0.91306552 0.00049513 0.41104906 0.66315122 0.00064758 0.16083159 0.91315680 0.00082133 0.91086719 0.41294773 0.00071721 0.91121937 0.16275700 0.00101616 0.66113359 0.41292791 0.00075290 0.16112980 0.16307616 0.00077109 0.91085952 0.91306089 0.00095679 0.91059996 0.66320008 0.00054413 0.66086617 0.91295616 0.00072205 0.16081491 0.66313718 0.00049885 0.66111473 0.16267464 0.00088501 0.41122404 0.41279142 0.00064031 0.41108597 0.16284958 0.00093089 0.16103201 0.41282291 0.00064216 0.74446637 0.74592269 0.07977297 0.74488898 0.49562632 0.07972176 0.49460415 0.74623385 0.07961646 0.99452980 0.49586158 0.07945908 0.49472374 0.99580485 0.07993625 0.24502969 0.24620379 0.08004076 0.24469557 0.99646586 0.07961770 0.99522862 0.24574256 0.07993604 0.49480910 0.49577027 0.07946752 0.24437230 0.74599625 0.07946313 0.24469884 0.49566923 0.07936877 0.99453258 0.74575312 0.07962501 0.74500643 0.24543568 0.07983604 0.74442780 0.99583829 0.08003577 0.49465162 0.24582964 0.07992902 0.99483537 0.99553287 0.08021267 0.32854234 0.32877222 0.15766082 0.07785214 0.57855476 0.15671559 0.07822562 0.32859209 0.15760748 0.82805522 0.57828355 0.15730432 0.57806922 0.07884291 0.15789180 0.57802622 0.82892406 0.15768649 0.32794965 0.07928325 0.15777968 0.82779149 0.82948097 0.15748396 0.57892101 0.57861800 0.15701553 0.57934670 0.32826195 0.15716010 0.32829687 0.57909987 0.15654264 0.82941481 0.32756190 0.15746924 0.32705481 0.83088396 0.15685960 0.07809113 0.07903853 0.15787879 0.07806987 0.82897180 0.15765496 0.82847682 0.07860366 0.15794593 0.41205669 0.41099327 0.23524204 0.41164375 0.16082744 0.23712205 0.15961260 0.41157637 0.23592354 0.66197625 0.16130715 0.23695892 0.16113671 0.66270993 0.23511768 0.91103605 0.91208591 0.23717178 0.90957371 0.66277667 0.23555498 0.66125991 0.91204468 0.23707329 0.16126835 0.16136421 0.23712807 0.91107129 0.41168323 0.23680403 0.91166737 0.16147058 0.23727043 0.66339548 0.41151481 0.23596782 0.41135752 0.91267204 0.23688582 0.41197610 0.66481657 0.23452571 0.16144604 0.91261601 0.23695326 0.66158724 0.66226348 0.23682127 0.54234483 0.39985729 0.32192271 0.45229225 0.56357044 0.30086752 0.25103960 0.50283155 0.32800377 0.10351634 0.64028826 0.32694761 0.44745351 0.49382598 0.32327512 0.15063349 0.53915888 0.31970749 0.60797293 0.36927152 0.37514230 0.32291247 0.50674412 0.39484280 0.47249459 0.42490932 0.40614676 position of ions in cartesian coordinates (Angst): 11.00266978 6.36681904 0.01938261 9.61908473 8.76683186 0.01438472 8.23340458 6.36727060 0.01881376 6.84516198 8.76770829 0.02386162 12.38784740 3.96493268 0.02083668 11.00483237 1.56271727 0.02952190 9.61896631 3.96474237 0.02187356 2.69043425 1.56578169 0.02240202 15.16011428 8.76678741 0.02779706 13.77214585 6.36773974 0.01580829 12.38788267 8.76578184 0.02097729 5.45900598 6.36713580 0.01449280 8.23149091 1.56192648 0.02571167 6.84748772 3.96343186 0.01860255 5.46041705 1.56360618 0.02704460 4.07380849 3.96373421 0.01865630 12.38880809 7.16200389 2.31759718 11.00598830 4.75877417 2.31610940 9.62033577 7.16499150 2.31305018 13.77503503 4.76103303 2.30847791 11.00514582 9.56125655 2.32234085 4.08143766 2.36393466 2.32537712 8.23677301 9.56760327 2.31308621 12.39626069 2.35950614 2.32233475 8.23417589 4.76015631 2.30872312 6.84472338 7.16271018 2.30859558 5.46066856 4.75918617 2.30585419 15.16032692 7.16037576 2.31329858 9.62037134 2.35655963 2.31942951 13.77377491 9.56157763 2.32523215 6.84689673 2.36034225 2.32213081 16.54832529 9.55864513 2.33037152 5.46504788 3.15671845 4.58042707 4.07032776 5.55501461 4.55296586 2.68881313 3.15498893 4.57887741 12.38625017 5.55241058 4.57006989 6.84605678 0.75701307 4.58713760 11.00361682 7.95894457 4.58117285 4.07544735 0.76124101 4.58388024 13.77582637 7.96429176 4.57528886 9.62597833 5.55562181 4.56167984 8.24286186 3.15181907 4.56587995 6.85000500 5.56024850 4.54794124 11.01146107 3.14509752 4.57486121 8.23198673 7.97776262 4.55714970 1.30393456 0.75889133 4.58675962 5.46091587 7.95940295 4.58025682 9.62097430 0.75471591 4.58871020 6.84675127 3.94616686 6.83434862 5.45539147 1.54419053 6.88896745 4.05116151 3.95176551 6.85414784 8.23346188 1.54879648 6.88422813 5.46020530 6.36303354 6.83073567 15.15666670 8.75742610 6.89041222 13.75842077 6.36367435 6.84344029 12.38719528 8.75703023 6.88755085 2.68248023 1.54934434 6.88914234 12.38310054 3.95279153 6.87972820 11.00266810 1.55036566 6.89327825 9.63621020 3.95117444 6.85543428 9.62003044 8.76305385 6.88210440 8.25291436 6.38326052 6.81353751 6.84897648 8.76251588 6.88406369 11.00617495 6.35874694 6.88022906 8.22951099 3.83924434 9.35263115 8.13864266 5.41114212 8.74092709 5.57067189 4.82795545 9.52930060 4.69708068 6.14775106 9.49861661 7.69837117 4.74148814 9.39192192 4.65885819 5.17675363 9.28827366 8.78757245 3.54557396 10.89878859 6.38920828 4.86552213 11.47113563 7.59396309 4.07978232 11.79954293 -------------------------------------------------------------------------------------------------------- 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) : 0.4217908E+04 (-0.2537682E+05) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 239, dipolmoment 0.000000 0.000000 -0.000326 electrons x Angstroem Tr[quadrupol] -14407.507613 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.004064 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65635683 Ewald energy TEWEN = 352999.71319512 -Hartree energ DENC = -403499.38732015 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.99465636 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00252097 eigenvalues EBANDS = 2477.13085577 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4217.90777998 eV energy without entropy = 4217.91030095 energy(sigma->0) = 4217.90862030 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11032 total energy-change (2. order) :-0.4321895E+04 (-0.3918954E+04) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 239, dipolmoment 0.000000 0.000000 -0.000326 electrons x Angstroem Tr[quadrupol] -14407.507613 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.004064 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65635683 Ewald energy TEWEN = 352999.71319512 -Hartree energ DENC = -403499.38732015 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.99465636 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00006841 eigenvalues EBANDS = -1844.76675012 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -103.98737335 eV energy without entropy = -103.98730494 energy(sigma->0) = -103.98735055 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10264 total energy-change (2. order) :-0.3224226E+03 (-0.3010148E+03) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 239, dipolmoment 0.000000 0.000000 -0.000326 electrons x Angstroem Tr[quadrupol] -14407.507613 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.004064 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65635683 Ewald energy TEWEN = 352999.71319512 -Hartree energ DENC = -403499.38732015 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.99465636 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01127615 eigenvalues EBANDS = -2167.20064779 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.40992645 eV energy without entropy = -426.42120261 energy(sigma->0) = -426.41368517 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10696 total energy-change (2. order) :-0.8529515E+01 (-0.8429508E+01) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 239, dipolmoment 0.000000 0.000000 -0.000326 electrons x Angstroem Tr[quadrupol] -14407.507613 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.004064 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65635683 Ewald energy TEWEN = 352999.71319512 -Hartree energ DENC = -403499.38732015 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.99465636 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01101646 eigenvalues EBANDS = -2175.72990335 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.93944170 eV energy without entropy = -434.95045816 energy(sigma->0) = -434.94311386 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11112 total energy-change (2. order) :-0.2932766E+00 (-0.2926073E+00) number of electron 674.0000009 magnetization 69.8633857 augmentation part 188.2288217 magnetization 53.6919306 DIPCOR: dipole corrections for dipol direction 3 min pos 239, dipolmoment 0.000000 0.000000 -0.000326 electrons x Angstroem Tr[quadrupol] -14407.507613 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.004064 eV (added to PSCEN) Broyden mixing: rms(total) = 0.97319E+01 rms(broyden)= 0.97315E+01 rms(prec ) = 0.98117E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65635683 Ewald energy TEWEN = 352999.71319512 -Hartree energ DENC = -403499.38732015 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.99465636 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01086720 eigenvalues EBANDS = -2176.02303070 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.23271831 eV energy without entropy = -435.24358551 energy(sigma->0) = -435.23634071 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9679 total energy-change (2. order) : 0.4428137E+02 (-0.1103171E+02) number of electron 674.0000009 magnetization 67.6635137 augmentation part 199.8856858 magnetization 50.5402218 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.943120 electrons x Angstroem Tr[quadrupol] -14394.243843 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.026022 eV added-field ion interaction 10.740657 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76425E+01 rms(broyden)= 0.76416E+01 rms(prec ) = 0.83580E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7789 0.7789 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.36692732 Ewald energy TEWEN = 352999.71319512 -Hartree energ DENC = -402648.69982823 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.44214708 PAW double counting = 51865.41952360 -50157.35765130 entropy T*S EENTRO = -0.00153090 eigenvalues EBANDS = -2907.78476669 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.95135071 eV energy without entropy = -390.94981980 energy(sigma->0) = -390.95084040 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11348 total energy-change (2. order) :-0.4294779E+03 (-0.4254071E+02) number of electron 674.0000008 magnetization 66.3128080 augmentation part 181.2788156 magnetization 46.1939172 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -6.904890 electrons x Angstroem Tr[quadrupol] -14405.526814 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.394833 eV added-field ion interaction -305.254372 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14720E+02 rms(broyden)= 0.14719E+02 rms(prec ) = 0.20304E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5312 0.9253 0.1372 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1047.00308824 Ewald energy TEWEN = 352999.71319512 -Hartree energ DENC = -403495.38113166 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.72418735 PAW double counting = 54929.04677485 -53246.18297520 entropy T*S EENTRO = 0.00099514 eigenvalues EBANDS = -2137.30404901 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -820.42928186 eV energy without entropy = -820.43027700 energy(sigma->0) = -820.42961357 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9973 total energy-change (2. order) : 0.3329773E+03 (-0.1094701E+02) number of electron 674.0000009 magnetization 62.9976331 augmentation part 195.0991686 magnetization 51.9831727 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 1.544518 electrons x Angstroem Tr[quadrupol] -14412.173316 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.069790 eV added-field ion interaction 63.672452 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87167E+01 rms(broyden)= 0.87163E+01 rms(prec ) = 0.98336E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5948 1.3135 0.3294 0.1415 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1417.25495433 Ewald energy TEWEN = 352999.71319512 -Hartree energ DENC = -403300.27600885 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.61918141 PAW double counting = 56588.43320154 -54928.01327591 entropy T*S EENTRO = 0.01016659 eigenvalues EBANDS = -2346.14402208 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -487.45197454 eV energy without entropy = -487.46214113 energy(sigma->0) = -487.45536340 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10196 total energy-change (2. order) : 0.7904519E+02 (-0.6986445E+01) number of electron 674.0000009 magnetization 59.7834987 augmentation part 200.6124105 magnetization 50.1267220 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.289308 electrons x Angstroem Tr[quadrupol] -14387.320022 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002449 eV added-field ion interaction -13.653063 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56382E+01 rms(broyden)= 0.56381E+01 rms(prec ) = 0.75302E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7192 1.7894 0.6361 0.3360 0.1154 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.99678082 Ewald energy TEWEN = 352999.71319512 -Hartree energ DENC = -402560.21356035 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.36702456 PAW double counting = 59720.07857285 -58095.61595079 entropy T*S EENTRO = -0.01807778 eigenvalues EBANDS = -2900.66540493 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.40678719 eV energy without entropy = -408.38870941 energy(sigma->0) = -408.40076126 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10189 total energy-change (2. order) : 0.3145446E+02 (-0.3241062E+01) number of electron 674.0000009 magnetization 57.8788955 augmentation part 200.2828995 magnetization 42.3491654 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -1.813482 electrons x Angstroem Tr[quadrupol] -14412.744599 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.096213 eV added-field ion interaction -58.528115 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34641E+01 rms(broyden)= 0.34639E+01 rms(prec ) = 0.47418E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7161 1.9429 0.5984 0.5984 0.3229 0.1177 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1295.02796387 Ewald energy TEWEN = 352999.71319512 -Hartree energ DENC = -403172.78943111 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.45431608 PAW double counting = 60905.43604646 -59279.88118044 entropy T*S EENTRO = 0.00139327 eigenvalues EBANDS = -2218.86525959 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.95232303 eV energy without entropy = -376.95371630 energy(sigma->0) = -376.95278745 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10310 total energy-change (2. order) :-0.2672766E+01 (-0.1806513E+01) number of electron 674.0000009 magnetization 56.5753936 augmentation part 200.5942960 magnetization 39.1471433 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.135049 electrons x Angstroem Tr[quadrupol] -14420.869850 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000534 eV added-field ion interaction -5.164418 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37755E+01 rms(broyden)= 0.37746E+01 rms(prec ) = 0.48272E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6684 2.1356 0.5170 0.5170 0.4578 0.1181 0.2650 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.48734051 Ewald energy TEWEN = 352999.71319512 -Hartree energ DENC = -403309.06927376 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.54480510 PAW double counting = 61398.51084824 -59776.11295275 entropy T*S EENTRO = -0.00593549 eigenvalues EBANDS = -2134.64374919 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.62508891 eV energy without entropy = -379.61915342 energy(sigma->0) = -379.62311042 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10044 total energy-change (2. order) : 0.5028021E+01 (-0.5847657E+00) number of electron 674.0000009 magnetization 55.2355135 augmentation part 200.6361600 magnetization 40.3021970 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.357787 electrons x Angstroem Tr[quadrupol] -14415.082555 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003745 eV added-field ion interaction 15.817224 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27075E+01 rms(broyden)= 0.27074E+01 rms(prec ) = 0.34128E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6646 2.0564 0.5681 0.5681 0.5355 0.5355 0.1180 0.2710 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.46577122 Ewald energy TEWEN = 352999.71319512 -Hartree energ DENC = -403184.25869740 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.67791613 PAW double counting = 61837.33198613 -60220.89601700 entropy T*S EENTRO = -0.00715868 eigenvalues EBANDS = -2267.57469698 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.59706816 eV energy without entropy = -374.58990948 energy(sigma->0) = -374.59468193 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10167 total energy-change (2. order) : 0.4596390E+01 (-0.2260592E+00) number of electron 674.0000009 magnetization 54.0167792 augmentation part 201.1152200 magnetization 37.6662369 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.645148 electrons x Angstroem Tr[quadrupol] -14408.235345 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012177 eV added-field ion interaction 26.596112 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17701E+01 rms(broyden)= 0.17701E+01 rms(prec ) = 0.22859E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6457 2.0746 0.7120 0.7120 0.1180 0.4438 0.4438 0.2647 0.3965 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1380.23622835 Ewald energy TEWEN = 352999.71319512 -Hartree energ DENC = -403030.10778725 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.08372140 PAW double counting = 61533.67490039 -59914.72188657 entropy T*S EENTRO = -0.00421755 eigenvalues EBANDS = -2430.82546540 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -370.00067820 eV energy without entropy = -369.99646065 energy(sigma->0) = -369.99927235 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10317 total energy-change (2. order) :-0.3311716E+01 (-0.1621189E+00) number of electron 674.0000009 magnetization 52.1569101 augmentation part 201.0818077 magnetization 36.6972719 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.747682 electrons x Angstroem Tr[quadrupol] -14402.666663 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016355 eV added-field ion interaction 24.130610 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12629E+01 rms(broyden)= 0.12628E+01 rms(prec ) = 0.13353E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6488 2.0692 0.8565 0.8565 0.4745 0.4745 0.1180 0.3657 0.3657 0.2585 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1377.76654761 Ewald energy TEWEN = 352999.71319512 -Hartree energ DENC = -402937.38704453 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.90913122 PAW double counting = 61592.90080250 -59974.52932999 entropy T*S EENTRO = -0.01055070 eigenvalues EBANDS = -2519.62577878 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.31239425 eV energy without entropy = -373.30184355 energy(sigma->0) = -373.30887735 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10540 total energy-change (2. order) :-0.6906784E+01 (-0.1603505E+00) number of electron 674.0000009 magnetization 50.3197077 augmentation part 200.9946099 magnetization 35.3702811 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.686434 electrons x Angstroem Tr[quadrupol] -14400.484242 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013785 eV added-field ion interaction 42.634617 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15776E+01 rms(broyden)= 0.15775E+01 rms(prec ) = 0.18759E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6586 1.9369 0.8719 0.8719 0.7177 0.7177 0.4365 0.4365 0.1180 0.2596 0.2198 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1396.27312455 Ewald energy TEWEN = 352999.71319512 -Hartree energ DENC = -402900.10679031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.47271009 PAW double counting = 61665.07260062 -60046.78984628 entropy T*S EENTRO = -0.01467295 eigenvalues EBANDS = -2577.79013222 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.21917807 eV energy without entropy = -380.20450512 energy(sigma->0) = -380.21428709 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10735 total energy-change (2. order) :-0.2981921E+01 (-0.1861640E+00) number of electron 674.0000009 magnetization 48.3671132 augmentation part 200.4580414 magnetization 32.7833079 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.398809 electrons x Angstroem Tr[quadrupol] -14404.234139 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004653 eV added-field ion interaction 27.149910 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11215E+01 rms(broyden)= 0.11215E+01 rms(prec ) = 0.13054E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6747 1.6965 1.1252 1.1252 0.7688 0.7688 0.6302 0.1180 0.3573 0.3573 0.2750 0.1998 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1380.79754939 Ewald energy TEWEN = 352999.71319512 -Hartree energ DENC = -403010.36356080 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.71681463 PAW double counting = 61587.82921796 -59966.79784385 entropy T*S EENTRO = -0.00619261 eigenvalues EBANDS = -2456.04091224 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.20109911 eV energy without entropy = -383.19490649 energy(sigma->0) = -383.19903490 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10982 total energy-change (2. order) :-0.4491070E+01 (-0.1710726E+00) number of electron 674.0000009 magnetization 45.8738478 augmentation part 200.0926080 magnetization 30.8935103 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.206574 electrons x Angstroem Tr[quadrupol] -14407.093775 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001248 eV added-field ion interaction 9.132320 eV (added to PSCEN) Broyden mixing: rms(total) = 0.88656E+00 rms(broyden)= 0.88653E+00 rms(prec ) = 0.95425E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7100 1.8796 1.8796 1.0735 0.6917 0.6917 0.6983 0.3842 0.3842 0.1180 0.2764 0.2478 0.1949 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.78336376 Ewald energy TEWEN = 352999.71319512 -Hartree energ DENC = -403097.51955238 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.56362803 PAW double counting = 61526.57902285 -59903.99588621 entropy T*S EENTRO = -0.00131878 eigenvalues EBANDS = -2353.76525531 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.69216960 eV energy without entropy = -387.69085082 energy(sigma->0) = -387.69173001 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10669 total energy-change (2. order) :-0.4545353E+01 (-0.1068207E+00) number of electron 674.0000009 magnetization 45.2942771 augmentation part 199.8020776 magnetization 29.8959943 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.164531 electrons x Angstroem Tr[quadrupol] -14407.130372 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000792 eV added-field ion interaction 5.310060 eV (added to PSCEN) Broyden mixing: rms(total) = 0.88608E+00 rms(broyden)= 0.88492E+00 rms(prec ) = 0.10395E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6742 1.9114 1.9114 1.0933 0.6842 0.6842 0.6710 0.3939 0.3939 0.1180 0.2795 0.2174 0.2174 0.1896 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.96156099 Ewald energy TEWEN = 352999.71319512 -Hartree energ DENC = -403103.45540197 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.27035435 PAW double counting = 61518.64930842 -59896.52608165 entropy T*S EENTRO = -0.00461363 eigenvalues EBANDS = -2344.79647729 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -392.23752235 eV energy without entropy = -392.23290872 energy(sigma->0) = -392.23598447 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10184 total energy-change (2. order) :-0.1793766E+00 (-0.2941093E-01) number of electron 674.0000009 magnetization 42.6166284 augmentation part 200.2084063 magnetization 28.5643375 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.288041 electrons x Angstroem Tr[quadrupol] -14405.620930 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002427 eV added-field ion interaction 15.312056 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77236E+00 rms(broyden)= 0.77153E+00 rms(prec ) = 0.93213E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7022 2.1327 2.1327 0.7659 0.7659 0.8180 0.8180 0.4645 0.4645 0.1180 0.3681 0.3273 0.2686 0.1936 0.1936 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.96192094 Ewald energy TEWEN = 352999.71319512 -Hartree energ DENC = -403059.41909692 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.52375266 PAW double counting = 61475.37790916 -59853.36569303 entropy T*S EENTRO = -0.01223164 eigenvalues EBANDS = -2399.14728854 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -392.41689893 eV energy without entropy = -392.40466729 energy(sigma->0) = -392.41282172 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11573 total energy-change (2. order) :-0.3826104E+01 (-0.8273518E-01) number of electron 674.0000009 magnetization 40.5726240 augmentation part 200.3317777 magnetization 27.5985059 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.371824 electrons x Angstroem Tr[quadrupol] -14405.049020 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004045 eV added-field ion interaction 21.984699 eV (added to PSCEN) Broyden mixing: rms(total) = 0.82407E+00 rms(broyden)= 0.82403E+00 rms(prec ) = 0.99898E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7159 2.1969 2.1969 0.9019 0.9019 0.7781 0.7781 0.5795 0.5795 0.3782 0.3782 0.1180 0.2796 0.2391 0.2391 0.1934 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.63294638 Ewald energy TEWEN = 352999.71319512 -Hartree energ DENC = -403034.30601768 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.61867492 PAW double counting = 61404.89983123 -59783.05660945 entropy T*S EENTRO = -0.01687422 eigenvalues EBANDS = -2431.67878302 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.24300341 eV energy without entropy = -396.22612918 energy(sigma->0) = -396.23737867 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11149 total energy-change (2. order) :-0.2262497E+01 (-0.4433030E-01) number of electron 674.0000009 magnetization 37.6490632 augmentation part 200.3522525 magnetization 25.4483668 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.411395 electrons x Angstroem Tr[quadrupol] -14405.142410 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004951 eV added-field ion interaction 24.324369 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77169E+00 rms(broyden)= 0.77168E+00 rms(prec ) = 0.91639E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7540 2.4413 2.2401 1.2253 1.2253 0.6988 0.6988 0.6624 0.6624 0.4112 0.4112 0.1180 0.2944 0.2944 0.2590 0.2270 0.1941 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1377.97171038 Ewald energy TEWEN = 352999.71319512 -Hartree energ DENC = -403030.32250971 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.93912695 PAW double counting = 61348.08075588 -59725.98715964 entropy T*S EENTRO = -0.01356844 eigenvalues EBANDS = -2438.83768468 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.50550083 eV energy without entropy = -398.49193239 energy(sigma->0) = -398.50097802 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11949 total energy-change (2. order) :-0.2515508E+01 (-0.6895352E-01) number of electron 674.0000009 magnetization 33.6429327 augmentation part 200.2910649 magnetization 22.4095000 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.361766 electrons x Angstroem Tr[quadrupol] -14405.935178 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003829 eV added-field ion interaction 20.310647 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76178E+00 rms(broyden)= 0.76177E+00 rms(prec ) = 0.90345E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8022 3.2894 2.1542 1.4015 1.4015 0.7160 0.7160 0.6980 0.6980 0.4131 0.4131 0.4071 0.1180 0.3013 0.2603 0.1945 0.2280 0.2280 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.95911075 Ewald energy TEWEN = 352999.71319512 -Hartree energ DENC = -403047.92790708 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.17211095 PAW double counting = 61310.46316674 -59688.15609879 entropy T*S EENTRO = -0.00914670 eigenvalues EBANDS = -2418.18607363 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.02100932 eV energy without entropy = -401.01186263 energy(sigma->0) = -401.01796042 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12637 total energy-change (2. order) :-0.2946292E+01 (-0.1066491E+00) number of electron 674.0000009 magnetization 27.7365594 augmentation part 200.1471646 magnetization 17.9934327 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.202262 electrons x Angstroem Tr[quadrupol] -14407.890083 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001197 eV added-field ion interaction 11.355613 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69691E+00 rms(broyden)= 0.69690E+00 rms(prec ) = 0.81334E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9010 5.0385 2.2385 1.4821 1.4821 0.7318 0.7318 0.7378 0.7378 0.6522 0.3912 0.3912 0.1180 0.3238 0.2856 0.2433 0.2433 0.1948 0.1939 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.00670823 Ewald energy TEWEN = 352999.71319512 -Hartree energ DENC = -403088.95294403 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.95683913 PAW double counting = 61257.61660649 -59634.94204448 entropy T*S EENTRO = -0.01831130 eigenvalues EBANDS = -2369.29798370 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.96730123 eV energy without entropy = -403.94898993 energy(sigma->0) = -403.96119747 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13581 total energy-change (2. order) :-0.3938996E+01 (-0.1837320E+00) number of electron 674.0000009 magnetization 25.3001831 augmentation part 200.0210021 magnetization 17.8776304 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.051281 electrons x Angstroem Tr[quadrupol] -14410.713940 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000077 eV added-field ion interaction -2.573039 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56069E+00 rms(broyden)= 0.56067E+00 rms(prec ) = 0.62503E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9048 5.6750 2.2236 1.5221 1.5221 0.7345 0.7345 0.7574 0.7574 0.5857 0.3802 0.3802 0.3783 0.1180 0.2725 0.2725 0.2567 0.2328 0.1940 0.1940 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.07917676 Ewald energy TEWEN = 352999.71319512 -Hartree energ DENC = -403133.80768939 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.75375652 PAW double counting = 61124.66890399 -59501.25969169 entropy T*S EENTRO = -0.02431629 eigenvalues EBANDS = -2311.98026506 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.90629674 eV energy without entropy = -407.88198044 energy(sigma->0) = -407.89819131 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11508 total energy-change (2. order) :-0.1512654E+01 (-0.2807259E-01) number of electron 674.0000009 magnetization 24.5059061 augmentation part 199.9488609 magnetization 18.0999322 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.171945 electrons x Angstroem Tr[quadrupol] -14411.982327 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000865 eV added-field ion interaction -7.088382 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54721E+00 rms(broyden)= 0.54719E+00 rms(prec ) = 0.60579E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8646 5.7130 2.2235 1.5293 1.5293 0.7347 0.7347 0.7578 0.7578 0.5723 0.3758 0.3758 0.3722 0.1180 0.2623 0.2623 0.2606 0.2251 0.1966 0.1966 0.0935 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.56304560 Ewald energy TEWEN = 352999.71319512 -Hartree energ DENC = -403152.26987583 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.45032466 PAW double counting = 61084.42931076 -59460.88254322 entropy T*S EENTRO = -0.02625859 eigenvalues EBANDS = -2289.34678244 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.41895062 eV energy without entropy = -409.39269204 energy(sigma->0) = -409.41019776 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10497 total energy-change (2. order) :-0.3026334E+00 (-0.3818853E-02) number of electron 674.0000009 magnetization 25.5880792 augmentation part 199.7888065 magnetization 19.2567913 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.212242 electrons x Angstroem Tr[quadrupol] -14412.406061 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001318 eV added-field ion interaction -8.116377 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62986E+00 rms(broyden)= 0.62951E+00 rms(prec ) = 0.70927E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8764 5.8921 2.1119 1.4693 1.4693 0.7142 0.7355 0.7355 0.7254 0.7254 0.7128 0.4790 0.3988 0.3988 0.1180 0.2960 0.2960 0.2583 0.2414 0.2414 0.1907 0.1939 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.53459753 Ewald energy TEWEN = 352999.71319512 -Hartree energ DENC = -403157.37413114 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.20855388 PAW double counting = 61077.02736378 -59453.49001302 entropy T*S EENTRO = -0.03200496 eigenvalues EBANDS = -2283.25977852 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.72158401 eV energy without entropy = -409.68957906 energy(sigma->0) = -409.71091569 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10774 total energy-change (2. order) : 0.5261033E+00 (-0.6337336E-02) number of electron 674.0000009 magnetization 25.5339221 augmentation part 199.2187422 magnetization 18.8162689 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.214213 electrons x Angstroem Tr[quadrupol] -14412.455920 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001342 eV added-field ion interaction -7.552612 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10099E+01 rms(broyden)= 0.10081E+01 rms(prec ) = 0.11903E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8376 5.8812 2.1144 1.4699 1.4699 0.7336 0.7357 0.7357 0.7186 0.7186 0.7253 0.4818 0.3992 0.3992 0.1180 0.2959 0.2959 0.2588 0.2418 0.2418 0.1939 0.1907 0.0073 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.09833770 Ewald energy TEWEN = 352999.71319512 -Hartree energ DENC = -403165.27183175 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.94860986 PAW double counting = 61105.10002330 -59481.73227795 entropy T*S EENTRO = -0.02872045 eigenvalues EBANDS = -2275.97344988 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.19548075 eV energy without entropy = -409.16676029 energy(sigma->0) = -409.18590726 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10412 total energy-change (2. order) : 0.5864861E+00 (-0.2086417E-02) number of electron 674.0000009 magnetization 25.9929314 augmentation part 199.2139136 magnetization 19.3108538 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.219835 electrons x Angstroem Tr[quadrupol] -14412.553104 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001414 eV added-field ion interaction -7.750821 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10102E+01 rms(broyden)= 0.10101E+01 rms(prec ) = 0.11926E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8244 5.7591 2.0928 1.4681 1.4681 1.0868 0.7359 0.7359 0.7430 0.7096 0.7096 0.4791 0.4002 0.4002 0.1180 0.2962 0.2962 0.2600 0.2439 0.2439 0.1940 0.1907 0.1643 0.1643 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.90005731 Ewald energy TEWEN = 352999.71319512 -Hartree energ DENC = -403166.38452403 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.52864316 PAW double counting = 61105.38802126 -59482.02746112 entropy T*S EENTRO = -0.02882801 eigenvalues EBANDS = -2274.64873164 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.60899464 eV energy without entropy = -408.58016663 energy(sigma->0) = -408.59938530 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10472 total energy-change (2. order) : 0.4797263E+00 (-0.1272484E-02) number of electron 674.0000009 magnetization 26.5638133 augmentation part 199.2124618 magnetization 19.6082777 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.193252 electrons x Angstroem Tr[quadrupol] -14412.195341 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001093 eV added-field ion interaction -7.966786 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10188E+01 rms(broyden)= 0.10187E+01 rms(prec ) = 0.12028E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8618 5.7309 2.0743 2.1045 1.4755 1.4755 0.7390 0.7390 0.7714 0.7714 0.5909 0.4835 0.4835 0.4769 0.3929 0.3929 0.1180 0.3000 0.3000 0.2523 0.2347 0.2347 0.1937 0.1897 0.1588 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.68441444 Ewald energy TEWEN = 352999.71319512 -Hartree energ DENC = -403161.88995007 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.91213089 PAW double counting = 61118.21842786 -59494.95400621 entropy T*S EENTRO = -0.02583445 eigenvalues EBANDS = -2278.73827929 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.12926838 eV energy without entropy = -408.10343393 energy(sigma->0) = -408.12065689 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11676 total energy-change (2. order) : 0.4717904E+00 (-0.3168469E-02) number of electron 674.0000009 magnetization 27.3788576 augmentation part 199.6172295 magnetization 21.0178761 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.145287 electrons x Angstroem Tr[quadrupol] -14411.513666 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000618 eV added-field ion interaction -6.422927 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76849E+00 rms(broyden)= 0.76666E+00 rms(prec ) = 0.87351E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9107 6.0965 3.1573 2.1058 1.4984 1.4984 0.7523 0.7523 0.7510 0.7510 0.6860 0.6860 0.6191 0.3949 0.3949 0.4166 0.3354 0.1180 0.2641 0.2568 0.2451 0.2451 0.1950 0.1917 0.1775 0.1775 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.22874791 Ewald energy TEWEN = 352999.71319512 -Hartree energ DENC = -403149.70309027 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.30245295 PAW double counting = 61121.67101123 -59498.42410325 entropy T*S EENTRO = -0.02577570 eigenvalues EBANDS = -2292.37054926 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.65747795 eV energy without entropy = -407.63170225 energy(sigma->0) = -407.64888605 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16170 total energy-change (2. order) : 0.2933208E-01 (-0.6904356E-01) number of electron 674.0000009 magnetization 27.9485407 augmentation part 199.6231322 magnetization 20.7146306 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.164127 electrons x Angstroem Tr[quadrupol] -14411.086128 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000788 eV added-field ion interaction -6.276413 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74762E+00 rms(broyden)= 0.74753E+00 rms(prec ) = 0.86958E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9189 6.1336 3.8088 2.1162 1.4999 1.4999 0.8254 0.8254 0.7122 0.7122 0.7305 0.7305 0.6176 0.3990 0.3990 0.3646 0.3646 0.1180 0.2858 0.2754 0.2621 0.2621 0.2042 0.2042 0.1946 0.1885 0.1576 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.37509149 Ewald energy TEWEN = 352999.71319512 -Hartree energ DENC = -403145.93579509 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.77499052 PAW double counting = 61135.25110441 -59512.05230091 entropy T*S EENTRO = -0.02027852 eigenvalues EBANDS = -2296.68478621 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.62814587 eV energy without entropy = -407.60786736 energy(sigma->0) = -407.62138637 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13262 total energy-change (2. order) : 0.2346337E+00 (-0.1215237E-01) number of electron 674.0000009 magnetization 28.0037128 augmentation part 199.6102681 magnetization 20.3441099 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.192979 electrons x Angstroem Tr[quadrupol] -14411.263404 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001090 eV added-field ion interaction -6.803976 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74902E+00 rms(broyden)= 0.74901E+00 rms(prec ) = 0.86545E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9132 6.0875 4.3045 2.1218 1.4924 1.4924 0.8419 0.8419 0.7256 0.7256 0.7452 0.7452 0.5923 0.3902 0.3902 0.1180 0.3503 0.3156 0.3156 0.3094 0.3094 0.2546 0.2337 0.2337 0.1943 0.1908 0.1676 0.1676 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.84722717 Ewald energy TEWEN = 352999.71319512 -Hartree energ DENC = -403153.45926992 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.10451981 PAW double counting = 61142.95899041 -59519.72350067 entropy T*S EENTRO = -0.01681236 eigenvalues EBANDS = -2288.76849505 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.39351217 eV energy without entropy = -407.37669981 energy(sigma->0) = -407.38790805 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10810 total energy-change (2. order) :-0.3170362E-01 (-0.1788810E-03) number of electron 674.0000009 magnetization 27.7574141 augmentation part 199.6101909 magnetization 20.0673245 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.192823 electrons x Angstroem Tr[quadrupol] -14411.256169 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001088 eV added-field ion interaction -6.798469 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75019E+00 rms(broyden)= 0.75019E+00 rms(prec ) = 0.86630E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9127 6.0549 4.7524 2.1143 1.4796 1.4796 0.8317 0.8317 0.7410 0.7410 0.7678 0.7678 0.5763 0.4193 0.4193 0.3893 0.3893 0.4131 0.3311 0.1180 0.2661 0.2577 0.2517 0.2517 0.1952 0.1912 0.1861 0.1861 0.1509 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.85273571 Ewald energy TEWEN = 352999.71319512 -Hartree energ DENC = -403153.53237262 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.07536068 PAW double counting = 61143.38623906 -59520.14602912 entropy T*S EENTRO = -0.01664269 eigenvalues EBANDS = -2288.70833525 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.42521579 eV energy without entropy = -407.40857310 energy(sigma->0) = -407.41966823 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10276 total energy-change (2. order) :-0.7771610E-01 (-0.2125011E-03) number of electron 674.0000009 magnetization 27.7282502 augmentation part 199.6063831 magnetization 20.1729677 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.194419 electrons x Angstroem Tr[quadrupol] -14411.295729 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001106 eV added-field ion interaction -6.854738 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74788E+00 rms(broyden)= 0.74788E+00 rms(prec ) = 0.86473E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9567 6.0019 5.9093 2.1183 1.4530 1.4530 1.0294 1.0294 0.7388 0.7388 0.7918 0.7918 0.5764 0.5764 0.5954 0.4019 0.4019 0.3895 0.3895 0.1180 0.3065 0.2667 0.2502 0.2502 0.2421 0.2011 0.1933 0.1846 0.1846 0.1610 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.79644901 Ewald energy TEWEN = 352999.71319512 -Hartree energ DENC = -403153.26215176 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.98739950 PAW double counting = 61141.23933112 -59517.98747453 entropy T*S EENTRO = -0.01760655 eigenvalues EBANDS = -2288.92270712 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.50293189 eV energy without entropy = -407.48532534 energy(sigma->0) = -407.49706304 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10709 total energy-change (2. order) : 0.2970970E-02 (-0.2114283E-04) number of electron 674.0000009 magnetization 29.3160427 augmentation part 199.6061527 magnetization 21.7762089 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.194565 electrons x Angstroem Tr[quadrupol] -14411.299505 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001107 eV added-field ion interaction -6.859879 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74752E+00 rms(broyden)= 0.74752E+00 rms(prec ) = 0.86450E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9885 7.0258 5.9980 2.0979 1.4299 1.4299 1.2276 1.2276 0.7325 0.7325 0.8143 0.8143 0.6316 0.6316 0.6025 0.4094 0.4094 0.1180 0.3628 0.3628 0.3293 0.3293 0.2667 0.2569 0.2497 0.2497 0.1958 0.1920 0.1847 0.1847 0.1574 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.79130627 Ewald energy TEWEN = 352999.71319512 -Hartree energ DENC = -403153.24064061 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.98887585 PAW double counting = 61141.16477658 -59517.91303646 entropy T*S EENTRO = -0.01769203 eigenvalues EBANDS = -2288.93737895 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.49996092 eV energy without entropy = -407.48226889 energy(sigma->0) = -407.49406358 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17332 total energy-change (2. order) : 0.1411924E+00 (-0.3791934E-02) number of electron 674.0000009 magnetization 27.2319052 augmentation part 199.6203214 magnetization 18.9176072 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.193469 electrons x Angstroem Tr[quadrupol] -14411.079792 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001095 eV added-field ion interaction -6.821251 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77534E+00 rms(broyden)= 0.77534E+00 rms(prec ) = 0.89450E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9451 6.0805 6.3281 2.0937 1.4337 1.4337 1.1640 1.1640 0.8255 0.8255 0.7337 0.7337 0.6039 0.6039 0.4003 0.6055 0.4085 0.4085 0.3830 0.3830 0.1180 0.3146 0.3146 0.2727 0.2536 0.2477 0.2477 0.1959 0.1923 0.1845 0.1845 0.1577 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.82994667 Ewald energy TEWEN = 352999.71319512 -Hartree energ DENC = -403155.34927369 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.28142946 PAW double counting = 61151.72585005 -59528.53824002 entropy T*S EENTRO = -0.01384040 eigenvalues EBANDS = -2286.95846900 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.35876851 eV energy without entropy = -407.34492810 energy(sigma->0) = -407.35415504 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17401 total energy-change (2. order) :-0.2285146E+00 (-0.4660835E-02) number of electron 674.0000009 magnetization 21.5168668 augmentation part 199.6098570 magnetization 14.2189461 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.201752 electrons x Angstroem Tr[quadrupol] -14411.386706 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001191 eV added-field ion interaction -7.113268 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76647E+00 rms(broyden)= 0.76647E+00 rms(prec ) = 0.88692E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9232 6.1916 5.1666 2.0857 1.4162 1.4357 1.4357 1.1975 1.1975 0.8391 0.8391 0.7327 0.7327 0.6025 0.6025 0.6054 0.4113 0.4113 0.3747 0.3747 0.3321 0.3321 0.1180 0.2687 0.2544 0.2487 0.2487 0.1958 0.1919 0.1859 0.1859 0.1592 0.1697 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.53783326 Ewald energy TEWEN = 352999.71319512 -Hartree energ DENC = -403153.85642070 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.90069979 PAW double counting = 61139.28772666 -59516.08497208 entropy T*S EENTRO = -0.01874977 eigenvalues EBANDS = -2288.01722871 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.58728311 eV energy without entropy = -407.56853334 energy(sigma->0) = -407.58103319 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17920 total energy-change (2. order) :-0.4195297E+00 (-0.2872977E-01) number of electron 674.0000009 magnetization 27.7219428 augmentation part 199.5749055 magnetization 23.7885853 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.227889 electrons x Angstroem Tr[quadrupol] -14412.159435 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001519 eV added-field ion interaction -8.034790 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84162E+00 rms(broyden)= 0.84161E+00 rms(prec ) = 0.96151E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1112 10.6653 6.2980 2.0729 1.7237 1.7237 1.4557 1.4557 1.0117 1.0117 0.7291 0.7291 0.7523 0.7523 0.6143 0.5242 0.5242 0.4762 0.4762 0.4029 0.4029 0.1180 0.3339 0.2784 0.2784 0.2506 0.2506 0.2516 0.1845 0.1845 0.1963 0.1915 0.1915 0.1580 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.61598272 Ewald energy TEWEN = 352999.71319512 -Hartree energ DENC = -403150.18463488 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.11508072 PAW double counting = 61110.39496172 -59487.22017236 entropy T*S EENTRO = -0.02285930 eigenvalues EBANDS = -2290.36899991 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.00681286 eV energy without entropy = -407.98395355 energy(sigma->0) = -407.99919309 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17920 total energy-change (2. order) : 0.1408469E+00 (-0.2785438E-01) number of electron 674.0000009 magnetization 28.9299159 augmentation part 199.6130144 magnetization 21.2470299 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.246480 electrons x Angstroem Tr[quadrupol] -14411.913590 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001777 eV added-field ion interaction -8.690286 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78358E+00 rms(broyden)= 0.78357E+00 rms(prec ) = 0.90737E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1996 12.6278 7.0731 2.1255 1.9047 1.9047 1.5563 1.5563 1.1331 1.1331 0.7298 0.7298 0.7649 0.7649 0.6397 0.6397 0.5634 0.4782 0.4782 0.3971 0.3971 0.3504 0.3374 0.1180 0.2703 0.2703 0.2502 0.2502 0.2472 0.1960 0.1925 0.1845 0.1845 0.1579 0.1784 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.96022914 Ewald energy TEWEN = 352999.71319512 -Hartree energ DENC = -403162.42137163 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.92710810 PAW double counting = 61138.53448209 -59515.45932223 entropy T*S EENTRO = -0.01722966 eigenvalues EBANDS = -2278.05369020 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.86596596 eV energy without entropy = -407.84873629 energy(sigma->0) = -407.86022273 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17920 total energy-change (2. order) :-0.1849978E+01 (-0.3350033E-01) number of electron 674.0000009 magnetization 32.7521878 augmentation part 199.6080435 magnetization 24.0661395 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.363082 electrons x Angstroem Tr[quadrupol] -14412.864147 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003857 eV added-field ion interaction -25.800996 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77837E+00 rms(broyden)= 0.77836E+00 rms(prec ) = 0.89229E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3103 15.9963 7.6401 2.2304 2.0201 2.0201 1.6842 1.6842 1.1766 1.1766 0.7294 0.7294 0.8240 0.8240 0.6135 0.6135 0.5744 0.4708 0.4708 0.4267 0.3965 0.3965 0.3486 0.1180 0.3117 0.2696 0.2696 0.2498 0.2498 0.2491 0.1960 0.1925 0.1846 0.1846 0.1580 0.1793 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.84744012 Ewald energy TEWEN = 352999.71319512 -Hartree energ DENC = -403184.30008404 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.71502555 PAW double counting = 61122.54499402 -59499.37106155 entropy T*S EENTRO = -0.00902733 eigenvalues EBANDS = -2239.80705965 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.71594444 eV energy without entropy = -409.70691712 energy(sigma->0) = -409.71293533 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17918 total energy-change (2. order) :-0.1791151E+01 (-0.4170040E-01) number of electron 674.0000009 magnetization 38.2954023 augmentation part 199.5780218 magnetization 28.6555534 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.627138 electrons x Angstroem Tr[quadrupol] -14415.581383 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011506 eV added-field ion interaction -23.982472 eV (added to PSCEN) Broyden mixing: rms(total) = 0.93334E+00 rms(broyden)= 0.93333E+00 rms(prec ) = 0.10313E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3327 18.0376 7.4231 2.2686 2.0425 2.0425 1.6900 1.6900 1.2093 1.2093 0.7294 0.7294 0.8186 0.8186 0.6059 0.6059 0.5667 0.4544 0.4544 0.4410 0.3960 0.3960 0.3584 0.1180 0.3223 0.2691 0.2691 0.2502 0.2502 0.2503 0.1959 0.1924 0.1848 0.1848 0.1833 0.1578 0.1630 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1329.65831399 Ewald energy TEWEN = 352999.71319512 -Hartree energ DENC = -403216.92413335 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.96112182 PAW double counting = 61117.38521496 -59494.06246346 entropy T*S EENTRO = 0.00601614 eigenvalues EBANDS = -2210.19499350 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.50709497 eV energy without entropy = -411.51311111 energy(sigma->0) = -411.50910035 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17918 total energy-change (2. order) : 0.3416431E+00 (-0.5793151E-01) number of electron 674.0000009 magnetization 33.0070348 augmentation part 199.5021662 magnetization 22.8559930 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.700223 electrons x Angstroem Tr[quadrupol] -14416.385782 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014344 eV added-field ion interaction -16.331290 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12696E+01 rms(broyden)= 0.12696E+01 rms(prec ) = 0.13440E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2551 15.7007 7.8639 2.2486 2.0277 2.0277 1.7324 1.7324 1.1647 1.1647 0.8384 0.8384 0.7293 0.7293 0.5971 0.5971 0.6140 0.2047 0.4959 0.4471 0.4471 0.3989 0.3989 0.3537 0.1180 0.3255 0.2770 0.2770 0.2512 0.2512 0.2518 0.2392 0.1961 0.1925 0.1846 0.1846 0.1580 0.1784 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.30665846 Ewald energy TEWEN = 352999.71319512 -Hartree energ DENC = -403230.89777786 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.82947102 PAW double counting = 61152.42114626 -59529.19079488 entropy T*S EENTRO = -0.00407082 eigenvalues EBANDS = -2204.29391246 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.16545185 eV energy without entropy = -411.16138102 energy(sigma->0) = -411.16409491 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17917 total energy-change (2. order) :-0.1298269E+01 (-0.7396944E-01) number of electron 674.0000009 magnetization 33.0504019 augmentation part 199.5581076 magnetization 23.4360265 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.706662 electrons x Angstroem Tr[quadrupol] -14417.293885 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014609 eV added-field ion interaction -10.156203 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90996E+00 rms(broyden)= 0.90996E+00 rms(prec ) = 0.98992E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2419 15.5538 8.0338 2.2550 2.0149 2.0149 1.7536 1.7536 1.1795 1.1795 0.8501 0.8501 0.7289 0.7289 0.3757 0.6189 0.6189 0.6461 0.5106 0.4602 0.4602 0.3988 0.3988 0.4056 0.3502 0.1180 0.3186 0.2616 0.2616 0.2500 0.2500 0.2527 0.2451 0.1960 0.1925 0.1846 0.1846 0.1580 0.1789 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.48148045 Ewald energy TEWEN = 352999.71319512 -Hartree energ DENC = -403229.77122197 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.22730702 PAW double counting = 61106.70984326 -59483.24705423 entropy T*S EENTRO = 0.00823446 eigenvalues EBANDS = -2211.53613810 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.46372069 eV energy without entropy = -412.47195515 energy(sigma->0) = -412.46646551 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17858 total energy-change (2. order) :-0.8009583E+00 (-0.1048088E-01) number of electron 674.0000009 magnetization 29.6166583 augmentation part 199.1993418 magnetization 18.6966265 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.728283 electrons x Angstroem Tr[quadrupol] -14417.068121 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015517 eV added-field ion interaction -40.887960 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11455E+01 rms(broyden)= 0.11445E+01 rms(prec ) = 0.12679E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1999 13.4537 8.8160 2.0221 2.0221 2.1421 1.8087 1.8087 1.2299 1.2299 0.5241 0.8529 0.8529 0.7275 0.7275 0.7316 0.7316 0.5836 0.5836 0.4844 0.4844 0.4736 0.3986 0.3986 0.3767 0.1180 0.3130 0.3130 0.2671 0.2671 0.2502 0.2502 0.2478 0.2120 0.1960 0.1925 0.1846 0.1846 0.1580 0.1787 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1312.74881600 Ewald energy TEWEN = 352999.71319512 -Hartree energ DENC = -403243.81126896 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.57179384 PAW double counting = 61107.61920493 -59484.15222243 entropy T*S EENTRO = 0.00928240 eigenvalues EBANDS = -2166.91411324 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.26467903 eV energy without entropy = -413.27396143 energy(sigma->0) = -413.26777317 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17918 total energy-change (2. order) :-0.5548999E-01 (-0.2385328E-01) number of electron 674.0000009 magnetization 26.4209592 augmentation part 199.2252045 magnetization 16.0964278 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.692509 electrons x Angstroem Tr[quadrupol] -14416.856481 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014030 eV added-field ion interaction -51.276662 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99764E+00 rms(broyden)= 0.99757E+00 rms(prec ) = 0.11254E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1839 11.6659 10.1923 2.0216 2.0216 1.9749 1.9749 1.8665 1.2877 1.2877 0.9463 0.9463 0.5932 0.7295 0.7295 0.7410 0.7410 0.6173 0.6173 0.4818 0.4818 0.4842 0.4842 0.3983 0.3983 0.3386 0.3386 0.1180 0.2919 0.2670 0.2670 0.2508 0.2508 0.2481 0.2071 0.1960 0.1925 0.1846 0.1846 0.1580 0.1788 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1302.36160099 Ewald energy TEWEN = 352999.71319512 -Hartree energ DENC = -403229.21581820 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.88166331 PAW double counting = 61122.77540367 -59499.53259492 entropy T*S EENTRO = -0.00618115 eigenvalues EBANDS = -2170.24807116 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.32016902 eV energy without entropy = -413.31398787 energy(sigma->0) = -413.31810864 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17884 total energy-change (2. order) : 0.1886050E+00 (-0.1475621E-01) number of electron 674.0000009 magnetization 25.9377821 augmentation part 199.5900446 magnetization 17.4162321 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.646590 electrons x Angstroem Tr[quadrupol] -14416.487280 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012231 eV added-field ion interaction -53.664209 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64516E+00 rms(broyden)= 0.64400E+00 rms(prec ) = 0.71314E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1715 10.8473 11.0833 1.9845 1.9845 2.1160 2.1160 1.6931 1.2809 1.2809 0.9304 0.9304 0.6219 0.8265 0.8265 0.7304 0.7304 0.6243 0.6243 0.5082 0.5082 0.4716 0.4716 0.3990 0.3990 0.3803 0.3803 0.1180 0.3193 0.2673 0.2673 0.2618 0.2501 0.2501 0.2477 0.1846 0.1846 0.2058 0.1960 0.1925 0.1580 0.1788 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1299.97585262 Ewald energy TEWEN = 352999.71319512 -Hartree energ DENC = -403202.62721860 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.22393221 PAW double counting = 61119.75238591 -59496.73739245 entropy T*S EENTRO = -0.01346299 eigenvalues EBANDS = -2193.36948913 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.13156400 eV energy without entropy = -413.11810101 energy(sigma->0) = -413.12707634 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17125 total energy-change (2. order) :-0.5051181E+00 (-0.2908143E-02) number of electron 674.0000009 magnetization 22.1322627 augmentation part 199.6892431 magnetization 13.9454216 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.648151 electrons x Angstroem Tr[quadrupol] -14416.586425 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012290 eV added-field ion interaction -55.727576 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60153E+00 rms(broyden)= 0.60127E+00 rms(prec ) = 0.64772E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1588 12.2490 8.8901 2.0406 2.0406 2.1752 2.1752 1.7558 1.2498 1.2498 1.1572 1.1572 0.6581 0.8802 0.8802 0.7281 0.7281 0.6666 0.6666 0.5527 0.5207 0.5207 0.4852 0.4852 0.3984 0.3984 0.3767 0.1180 0.3183 0.3019 0.2748 0.2748 0.2498 0.2498 0.2492 0.2492 0.1846 0.1846 0.2040 0.1960 0.1925 0.1580 0.1788 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1297.91242635 Ewald energy TEWEN = 352999.71319512 -Hartree energ DENC = -403198.76324727 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.65084803 PAW double counting = 61115.75940346 -59492.82016369 entropy T*S EENTRO = -0.00795183 eigenvalues EBANDS = -2195.03182558 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.63668209 eV energy without entropy = -413.62873026 energy(sigma->0) = -413.63403148 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17725 total energy-change (2. order) :-0.3476130E+00 (-0.4780845E-02) number of electron 674.0000009 magnetization 16.6776872 augmentation part 199.6954639 magnetization 9.7743980 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.637894 electrons x Angstroem Tr[quadrupol] -14416.958378 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011904 eV added-field ion interaction -52.942476 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55440E+00 rms(broyden)= 0.55439E+00 rms(prec ) = 0.60111E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1522 13.6831 7.0559 2.2090 2.2090 2.2062 2.2062 1.8651 1.4602 1.4602 1.1327 1.1327 0.6726 0.8529 0.8529 0.7278 0.7278 0.7026 0.7026 0.5179 0.5179 0.4892 0.4892 0.5099 0.4434 0.3991 0.3991 0.1180 0.3291 0.3291 0.3143 0.2648 0.2648 0.2508 0.2508 0.2505 0.2482 0.1846 0.1846 0.2042 0.1960 0.1925 0.1580 0.1788 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1300.69791268 Ewald energy TEWEN = 352999.71319512 -Hartree energ DENC = -403185.78523541 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.80519217 PAW double counting = 61095.36294161 -59472.39351578 entropy T*S EENTRO = -0.01279117 eigenvalues EBANDS = -2210.32262765 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.98429512 eV energy without entropy = -413.97150396 energy(sigma->0) = -413.98003140 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17896 total energy-change (2. order) : 0.1201261E+00 (-0.8000707E-02) number of electron 674.0000009 magnetization 13.1965531 augmentation part 200.0503141 magnetization 8.5069836 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.598670 electrons x Angstroem Tr[quadrupol] -14417.034612 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010485 eV added-field ion interaction -47.900829 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53565E+00 rms(broyden)= 0.53314E+00 rms(prec ) = 0.55216E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1565 15.4572 5.7715 2.2954 2.2954 2.3857 2.3857 1.7686 1.4823 1.4823 1.1113 1.1113 0.6793 0.8228 0.8228 0.7273 0.7273 0.7441 0.7441 0.5351 0.5351 0.4926 0.4926 0.4322 0.4322 0.3967 0.3967 0.3939 0.3939 0.1180 0.3150 0.3035 0.2675 0.2675 0.2501 0.2501 0.2495 0.2495 0.1846 0.1846 0.2042 0.1960 0.1925 0.1580 0.1788 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1305.74097860 Ewald energy TEWEN = 352999.71319512 -Hartree energ DENC = -403163.13925267 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.36795749 PAW double counting = 61070.13216397 -59447.17388604 entropy T*S EENTRO = -0.02598111 eigenvalues EBANDS = -2237.42997773 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.86416906 eV energy without entropy = -413.83818794 energy(sigma->0) = -413.85550869 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17757 total energy-change (2. order) :-0.2970462E+00 (-0.1127764E-01) number of electron 674.0000009 magnetization 13.9419423 augmentation part 200.0500358 magnetization 11.2558335 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.568627 electrons x Angstroem Tr[quadrupol] -14416.935397 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009459 eV added-field ion interaction -43.800472 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53599E+00 rms(broyden)= 0.53589E+00 rms(prec ) = 0.54670E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0555 11.9981 4.9181 2.5840 2.5840 2.1497 2.1497 1.4680 1.4680 0.5071 0.7812 0.7812 0.7987 0.7987 0.7039 0.7039 0.4697 0.4697 0.5379 0.5379 0.5951 0.4997 0.4997 0.1750 0.1750 0.1391 0.3510 0.2343 0.2343 0.3189 0.1768 0.1811 0.1925 0.1940 0.2056 0.2994 0.2946 0.2851 0.2483 0.2554 0.2554 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1309.84236146 Ewald energy TEWEN = 352999.71319512 -Hartree energ DENC = -403145.61800998 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.90900010 PAW double counting = 61057.76578867 -59434.94591625 entropy T*S EENTRO = -0.01545550 eigenvalues EBANDS = -2258.76281219 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.16121526 eV energy without entropy = -414.14575976 energy(sigma->0) = -414.15606343 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17774 total energy-change (2. order) : 0.4139758E+00 (-0.1007875E-01) number of electron 674.0000009 magnetization 10.8318769 augmentation part 200.1061910 magnetization 8.1177478 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.367668 electrons x Angstroem Tr[quadrupol] -14415.022196 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003955 eV added-field ion interaction -27.223905 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51834E+00 rms(broyden)= 0.51833E+00 rms(prec ) = 0.52192E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1297 14.8285 5.0159 2.6739 2.6739 2.1679 2.1679 1.4383 1.4383 0.4296 0.8843 0.8843 0.9066 0.8241 0.8241 0.6620 0.6620 0.6831 0.6004 0.5188 0.5188 0.4525 0.4525 0.3253 0.3253 0.1711 0.1711 0.3493 0.1538 0.3250 0.2874 0.2874 0.2831 0.1786 0.1982 0.1982 0.1935 0.1935 0.2105 0.2607 0.2475 0.2497 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.42443251 Ewald energy TEWEN = 352999.71319512 -Hartree energ DENC = -403096.91986069 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.12433682 PAW double counting = 61092.94292851 -59470.70010853 entropy T*S EENTRO = -0.01102703 eigenvalues EBANDS = -2323.27176952 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.74723950 eV energy without entropy = -413.73621247 energy(sigma->0) = -413.74356383 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17729 total energy-change (2. order) :-0.3522923E+00 (-0.6522997E-02) number of electron 674.0000009 magnetization 8.7501044 augmentation part 200.1422302 magnetization 7.1686797 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.352711 electrons x Angstroem Tr[quadrupol] -14414.948210 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003640 eV added-field ion interaction -25.064053 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46972E+00 rms(broyden)= 0.46972E+00 rms(prec ) = 0.47650E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1304 15.8155 4.6299 2.7486 2.7486 2.1726 2.1726 1.4578 1.4578 0.4345 0.8764 0.8764 0.8442 0.8442 0.9043 0.6946 0.6946 0.7230 0.4982 0.4982 0.5006 0.5006 0.4221 0.4221 0.4169 0.1245 0.1992 0.1992 0.3335 0.3335 0.1822 0.1822 0.3067 0.2973 0.1704 0.1791 0.1936 0.1936 0.2113 0.2590 0.2590 0.2486 0.2513 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.58459953 Ewald energy TEWEN = 352999.71319512 -Hartree energ DENC = -403080.52206937 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.57416938 PAW double counting = 61060.27747176 -59438.11616486 entropy T*S EENTRO = 0.00727136 eigenvalues EBANDS = -2341.56863801 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.09953176 eV energy without entropy = -414.10680312 energy(sigma->0) = -414.10195555 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16178 total energy-change (2. order) :-0.4926808E-01 (-0.1482885E-02) number of electron 674.0000009 magnetization 8.0739841 augmentation part 200.1591613 magnetization 6.8944642 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.333793 electrons x Angstroem Tr[quadrupol] -14414.713601 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003260 eV added-field ion interaction -23.719711 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38968E+00 rms(broyden)= 0.38968E+00 rms(prec ) = 0.39966E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1153 16.0515 4.6908 2.7881 2.7881 2.1723 2.1723 1.4674 1.4674 0.8668 0.8668 0.3497 0.8592 0.8592 0.9056 0.6947 0.6947 0.7298 0.5153 0.5153 0.5381 0.4455 0.4455 0.2008 0.2008 0.3368 0.3368 0.3473 0.1334 0.3272 0.1780 0.1780 0.3014 0.3014 0.1739 0.1795 0.1935 0.1935 0.2120 0.2760 0.2457 0.2457 0.2587 0.2545 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1329.92932165 Ewald energy TEWEN = 352999.71319512 -Hartree energ DENC = -403069.63588950 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.42260609 PAW double counting = 61040.83624979 -59418.74167417 entropy T*S EENTRO = 0.01739583 eigenvalues EBANDS = -2353.64063797 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.14879984 eV energy without entropy = -414.16619567 energy(sigma->0) = -414.15459845 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12663 total energy-change (2. order) : 0.3462073E-01 (-0.1404829E-03) number of electron 674.0000009 magnetization 7.0345628 augmentation part 200.1639120 magnetization 5.9291269 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.327617 electrons x Angstroem Tr[quadrupol] -14414.625210 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003140 eV added-field ion interaction -23.280815 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35934E+00 rms(broyden)= 0.35934E+00 rms(prec ) = 0.37094E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1482 16.6898 4.5547 2.9349 2.9349 2.1454 2.1454 1.4299 1.4299 0.9596 0.9596 0.4420 0.9527 0.9527 0.9495 0.8256 0.8256 0.7259 0.6390 0.6390 0.5072 0.5072 0.5364 0.4594 0.4594 0.3408 0.3408 0.3494 0.3527 0.1708 0.1708 0.1500 0.3038 0.1784 0.1927 0.1927 0.1973 0.1973 0.2636 0.2636 0.2830 0.2249 0.2465 0.2465 0.2519 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.36833709 Ewald energy TEWEN = 352999.71319512 -Hartree energ DENC = -403066.07269562 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.43837150 PAW double counting = 61035.66817032 -59413.59784869 entropy T*S EENTRO = 0.01899817 eigenvalues EBANDS = -2357.60134031 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.11417911 eV energy without entropy = -414.13317728 energy(sigma->0) = -414.12051183 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16339 total energy-change (2. order) :-0.2918618E+00 (-0.1405005E-02) number of electron 674.0000009 magnetization 3.0574613 augmentation part 200.1827065 magnetization 2.0507126 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.313731 electrons x Angstroem Tr[quadrupol] -14414.240402 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002880 eV added-field ion interaction -22.294102 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30886E+00 rms(broyden)= 0.30886E+00 rms(prec ) = 0.32610E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9561 8.8060 4.6957 2.1928 2.1928 2.1333 1.8072 0.8208 1.1378 1.1378 1.1356 1.1356 0.7857 0.7857 0.7692 0.5846 0.5846 0.5625 0.5625 0.5723 0.5723 0.4284 0.4284 0.1246 0.3837 0.1547 0.3186 0.3186 0.1704 0.1782 0.1966 0.2003 0.2105 0.2988 0.2988 0.2984 0.2414 0.2414 0.2690 0.2542 0.2542 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.35531050 Ewald energy TEWEN = 352999.71319512 -Hartree energ DENC = -403053.91309508 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.11341329 PAW double counting = 61032.07143454 -59410.14827330 entropy T*S EENTRO = 0.01852576 eigenvalues EBANDS = -2370.56718506 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.40604093 eV energy without entropy = -414.42456669 energy(sigma->0) = -414.41221618 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17871 total energy-change (2. order) :-0.3076996E+00 (-0.6662348E-02) number of electron 674.0000009 magnetization 1.4545192 augmentation part 200.2159088 magnetization 1.0339404 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.265130 electrons x Angstroem Tr[quadrupol] -14413.192604 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002056 eV added-field ion interaction -18.049425 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17501E+00 rms(broyden)= 0.17500E+00 rms(prec ) = 0.19800E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9785 9.7779 4.9892 2.1650 2.1650 2.3892 0.7687 1.4678 1.2285 1.2285 1.2679 1.2679 0.7818 0.7818 0.7166 0.7166 0.5697 0.5697 0.5422 0.5422 0.5428 0.4524 0.4524 0.4195 0.1248 0.1483 0.3184 0.3184 0.3111 0.3111 0.2929 0.2929 0.1725 0.1779 0.1953 0.2024 0.2106 0.2393 0.2393 0.2625 0.2479 0.2479 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.60081055 Ewald energy TEWEN = 352999.71319512 -Hartree energ DENC = -403022.87178243 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.67113010 PAW double counting = 61013.17712435 -59391.54212772 entropy T*S EENTRO = 0.00240738 eigenvalues EBANDS = -2405.41513119 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.71374053 eV energy without entropy = -414.71614791 energy(sigma->0) = -414.71454299 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16274 total energy-change (2. order) :-0.9007394E-01 (-0.1022919E-02) number of electron 674.0000009 magnetization -0.0107902 augmentation part 200.2272771 magnetization -0.0931529 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.256998 electrons x Angstroem Tr[quadrupol] -14412.861403 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001932 eV added-field ion interaction -17.495811 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15643E+00 rms(broyden)= 0.15643E+00 rms(prec ) = 0.17583E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9954 10.7244 5.0486 2.1575 2.1575 2.3685 1.4792 1.3909 1.3909 1.2828 1.2828 0.7507 0.7710 0.7710 0.7136 0.7136 0.5723 0.5723 0.5346 0.5346 0.5391 0.4550 0.4550 0.4351 0.1404 0.1404 0.3557 0.3557 0.3206 0.3206 0.2972 0.2972 0.1761 0.1766 0.2486 0.2486 0.1940 0.2123 0.2065 0.2616 0.2525 0.2525 0.2494 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.15454942 Ewald energy TEWEN = 352999.71319512 -Hartree energ DENC = -403011.15978539 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.55218355 PAW double counting = 61014.72221704 -59393.16276469 entropy T*S EENTRO = -0.00013601 eigenvalues EBANDS = -2417.57390681 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.80381446 eV energy without entropy = -414.80367846 energy(sigma->0) = -414.80376913 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15685 total energy-change (2. order) :-0.3838377E-01 (-0.8061592E-03) number of electron 674.0000009 magnetization -1.5437827 augmentation part 200.2326283 magnetization -1.2795358 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.249638 electrons x Angstroem Tr[quadrupol] -14412.554603 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001823 eV added-field ion interaction -16.249897 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16359E+00 rms(broyden)= 0.16359E+00 rms(prec ) = 0.18355E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0135 11.5060 5.1289 2.1214 2.1214 1.9676 1.9676 1.5156 1.5156 1.2614 1.2614 0.7514 0.7881 0.7881 0.6249 0.6249 0.6847 0.6847 0.5667 0.5667 0.5306 0.5306 0.5394 0.4151 0.4151 0.3990 0.1424 0.1424 0.3131 0.3131 0.3087 0.3087 0.3064 0.1744 0.1778 0.1961 0.2059 0.2059 0.2413 0.2413 0.2669 0.2669 0.2468 0.2468 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.40057186 Ewald energy TEWEN = 352999.71319512 -Hartree energ DENC = -403001.08331512 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.49607205 PAW double counting = 61015.25595964 -59393.73131737 entropy T*S EENTRO = 0.00136831 eigenvalues EBANDS = -2428.84536605 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.84219824 eV energy without entropy = -414.84356655 energy(sigma->0) = -414.84265434 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16303 total energy-change (2. order) :-0.1777804E-01 (-0.1179669E-02) number of electron 674.0000009 magnetization -1.4985312 augmentation part 200.2315770 magnetization -0.9024290 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.236094 electrons x Angstroem Tr[quadrupol] -14412.000415 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001631 eV added-field ion interaction -15.368294 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16926E+00 rms(broyden)= 0.16926E+00 rms(prec ) = 0.18466E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0394 12.3179 5.2094 2.1279 2.1279 2.0700 2.0700 1.2951 1.2951 1.4039 1.4039 0.7176 0.9923 0.9923 0.7939 0.7939 0.7343 0.7343 0.5624 0.5624 0.4887 0.4887 0.4980 0.4980 0.4623 0.4623 0.1176 0.1568 0.3401 0.3401 0.3126 0.3126 0.3004 0.3004 0.1723 0.1783 0.1956 0.2073 0.2073 0.2380 0.2380 0.2613 0.2613 0.2477 0.2461 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.28236809 Ewald energy TEWEN = 352999.71319512 -Hartree energ DENC = -402988.85590619 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.44398437 PAW double counting = 61019.56657249 -59398.07487729 entropy T*S EENTRO = 0.00676083 eigenvalues EBANDS = -2441.89270701 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.85997628 eV energy without entropy = -414.86673711 energy(sigma->0) = -414.86222989 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15936 total energy-change (2. order) :-0.2402574E+00 (-0.1048521E-02) number of electron 674.0000009 magnetization -1.2053288 augmentation part 200.2103031 magnetization -0.6250782 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.241514 electrons x Angstroem Tr[quadrupol] -14411.514373 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001706 eV added-field ion interaction -15.721092 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12508E+00 rms(broyden)= 0.12508E+00 rms(prec ) = 0.13415E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0247 9.8700 6.9385 2.0930 2.0930 1.9692 1.9692 1.1730 1.1730 0.5487 1.0597 0.9627 0.9627 0.7649 0.7193 0.7193 0.6398 0.4673 0.4673 0.5436 0.5436 0.4472 0.4183 0.4183 0.0936 0.3681 0.3211 0.3211 0.1774 0.1774 0.3025 0.2937 0.1691 0.1810 0.1905 0.2048 0.2143 0.2717 0.2465 0.2465 0.2492 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.92949390 Ewald energy TEWEN = 352999.71319512 -Hartree energ DENC = -402983.00597996 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.16676686 PAW double counting = 61034.66808499 -59413.14176386 entropy T*S EENTRO = 0.00614412 eigenvalues EBANDS = -2447.38680814 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.10023366 eV energy without entropy = -415.10637778 energy(sigma->0) = -415.10228170 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14054 total energy-change (2. order) :-0.1704697E+00 (-0.2820244E-03) number of electron 674.0000009 magnetization -0.9830805 augmentation part 200.1955043 magnetization -0.4762060 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.246228 electrons x Angstroem Tr[quadrupol] -14411.344889 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001774 eV added-field ion interaction -16.027943 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10093E+00 rms(broyden)= 0.10093E+00 rms(prec ) = 0.10914E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0107 9.7681 6.9313 2.2846 1.9687 1.9687 1.4586 1.4586 1.1953 1.1953 0.5758 0.9407 0.9407 0.7271 0.7271 0.7381 0.7381 0.4816 0.4816 0.5724 0.5724 0.4791 0.4287 0.4287 0.0945 0.3609 0.3609 0.3189 0.3189 0.1802 0.1802 0.1691 0.3028 0.1811 0.1911 0.2049 0.2115 0.2855 0.2749 0.2495 0.2467 0.2467 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.62257536 Ewald energy TEWEN = 352999.71319512 -Hartree energ DENC = -402982.52172209 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.98325982 PAW double counting = 61039.21894810 -59417.62404897 entropy T*S EENTRO = 0.00428046 eigenvalues EBANDS = -2447.61782451 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.27070339 eV energy without entropy = -415.27498385 energy(sigma->0) = -415.27213021 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11832 total energy-change (2. order) :-0.4727049E-01 (-0.8751097E-04) number of electron 674.0000009 magnetization 0.6310819 augmentation part 200.1893171 magnetization 1.0789265 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.249153 electrons x Angstroem Tr[quadrupol] -14411.355969 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001816 eV added-field ion interaction -16.218357 eV (added to PSCEN) Broyden mixing: rms(total) = 0.93163E-01 rms(broyden)= 0.93163E-01 rms(prec ) = 0.10199E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9952 8.1482 7.0580 2.5414 2.0505 2.0505 1.9074 1.9074 0.6635 1.1427 1.1427 0.9406 0.9406 0.8468 0.7366 0.7366 0.6710 0.6710 0.5712 0.5712 0.4670 0.4670 0.4427 0.4427 0.0942 0.3604 0.3604 0.3277 0.3277 0.3096 0.3096 0.1697 0.1913 0.1913 0.1811 0.1939 0.1939 0.2045 0.2735 0.2583 0.2436 0.2436 0.2489 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.43211913 Ewald energy TEWEN = 352999.71319512 -Hartree energ DENC = -402983.93415148 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.92921212 PAW double counting = 61038.76584570 -59417.13823635 entropy T*S EENTRO = 0.00317390 eigenvalues EBANDS = -2446.03976533 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.31797389 eV energy without entropy = -415.32114779 energy(sigma->0) = -415.31903185 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16014 total energy-change (2. order) :-0.8786879E-01 (-0.9474090E-03) number of electron 674.0000009 magnetization 0.8053772 augmentation part 200.1630336 magnetization 0.8580906 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.270332 electrons x Angstroem Tr[quadrupol] -14411.322826 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002138 eV added-field ion interaction -16.790410 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68131E-01 rms(broyden)= 0.68127E-01 rms(prec ) = 0.75259E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0051 8.5310 7.0586 2.6703 2.0814 2.0814 1.9287 1.9287 0.6360 1.2117 1.1365 1.1365 1.0429 1.0429 0.7194 0.7194 0.6666 0.6666 0.5627 0.5627 0.4634 0.4634 0.4300 0.4300 0.3881 0.3881 0.1003 0.3472 0.3472 0.3126 0.3126 0.2971 0.1772 0.1772 0.1645 0.1813 0.1877 0.2762 0.2045 0.2154 0.2332 0.2446 0.2446 0.2505 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.85974432 Ewald energy TEWEN = 352999.71319512 -Hartree energ DENC = -402989.57206166 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.82359181 PAW double counting = 61043.72693574 -59421.98472405 entropy T*S EENTRO = -0.00130542 eigenvalues EBANDS = -2439.92185184 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.40584268 eV energy without entropy = -415.40453726 energy(sigma->0) = -415.40540754 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13500 total energy-change (2. order) :-0.1951528E-02 (-0.2095535E-03) number of electron 674.0000009 magnetization 0.0281155 augmentation part 200.1596479 magnetization 0.0066117 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.281644 electrons x Angstroem Tr[quadrupol] -14411.238588 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002321 eV added-field ion interaction -17.492958 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62223E-01 rms(broyden)= 0.62222E-01 rms(prec ) = 0.68638E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0194 8.4275 7.0802 3.0548 2.1255 2.1255 1.9421 1.9421 1.7260 0.6759 1.1371 1.1371 1.0762 1.0762 0.7221 0.7221 0.7033 0.7033 0.5749 0.5749 0.4518 0.4518 0.5794 0.4483 0.4483 0.0980 0.3650 0.3650 0.3490 0.1719 0.1719 0.3196 0.3108 0.3108 0.2976 0.1695 0.1811 0.1888 0.2018 0.2140 0.2196 0.2747 0.2419 0.2466 0.2515 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.15701390 Ewald energy TEWEN = 352999.71319512 -Hartree energ DENC = -402989.37776589 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.79756877 PAW double counting = 61038.77820537 -59416.99624658 entropy T*S EENTRO = -0.00130451 eigenvalues EBANDS = -2439.42909371 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.40779420 eV energy without entropy = -415.40648970 energy(sigma->0) = -415.40735937 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15042 total energy-change (2. order) :-0.3365883E-01 (-0.5317577E-03) number of electron 674.0000009 magnetization 0.1507046 augmentation part 200.1666153 magnetization 0.2542512 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.293870 electrons x Angstroem Tr[quadrupol] -14411.136301 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002527 eV added-field ion interaction -16.498745 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67280E-01 rms(broyden)= 0.67279E-01 rms(prec ) = 0.73138E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0114 9.5151 4.0932 4.0932 1.8684 1.8684 1.8128 1.6648 1.6648 0.4037 0.9303 0.9303 1.0011 0.8162 0.8162 0.7018 0.7018 0.4738 0.4738 0.5489 0.5489 0.5461 0.4302 0.4302 0.0993 0.3716 0.3243 0.3243 0.3214 0.1640 0.1935 0.1935 0.1823 0.1890 0.2014 0.3036 0.2644 0.2644 0.2402 0.2402 0.2432 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.15102083 Ewald energy TEWEN = 352999.71319512 -Hartree energ DENC = -402985.09786332 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.71721930 PAW double counting = 61025.77887792 -59403.99133661 entropy T*S EENTRO = -0.00085889 eigenvalues EBANDS = -2444.66234070 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.44145304 eV energy without entropy = -415.44059415 energy(sigma->0) = -415.44116674 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14051 total energy-change (2. order) :-0.4638389E-01 (-0.3250165E-03) number of electron 674.0000009 magnetization -0.0773102 augmentation part 200.1553953 magnetization -0.0220002 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.307627 electrons x Angstroem Tr[quadrupol] -14411.053234 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002769 eV added-field ion interaction -14.517571 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52799E-01 rms(broyden)= 0.52798E-01 rms(prec ) = 0.57643E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0179 9.0876 5.2165 3.9629 1.6957 1.6957 1.8411 1.8411 1.8227 1.1279 0.3981 0.9189 0.9189 0.8551 0.8551 0.7026 0.7026 0.4833 0.4833 0.5750 0.5750 0.5301 0.5301 0.3999 0.3999 0.1127 0.3824 0.1615 0.1884 0.1884 0.1821 0.1955 0.1955 0.3323 0.3117 0.3117 0.3076 0.2650 0.2650 0.2305 0.2393 0.2466 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.13195287 Ewald energy TEWEN = 352999.71319512 -Hartree energ DENC = -402984.62531078 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.65475560 PAW double counting = 61029.32415840 -59407.50836552 entropy T*S EENTRO = -0.00113931 eigenvalues EBANDS = -2447.12771662 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.48783693 eV energy without entropy = -415.48669762 energy(sigma->0) = -415.48745716 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12676 total energy-change (2. order) :-0.3899557E-01 (-0.1204390E-03) number of electron 674.0000009 magnetization -0.6299738 augmentation part 200.1513997 magnetization -0.5457861 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.316485 electrons x Angstroem Tr[quadrupol] -14411.031292 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002930 eV added-field ion interaction -13.991314 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50862E-01 rms(broyden)= 0.50862E-01 rms(prec ) = 0.54953E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0355 8.4449 6.9875 3.4096 2.0133 1.7498 1.7498 1.8059 1.8059 1.5541 0.9282 0.9282 0.3717 0.8436 0.8436 0.7088 0.7088 0.6447 0.6447 0.4996 0.4996 0.5814 0.5463 0.4310 0.4310 0.1123 0.3714 0.1577 0.1796 0.1796 0.1803 0.1974 0.1974 0.3446 0.3165 0.3165 0.3064 0.2233 0.2660 0.2660 0.2456 0.2456 0.2509 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.65804825 Ewald energy TEWEN = 352999.71319512 -Hartree energ DENC = -402984.65384888 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.60546317 PAW double counting = 61029.31607063 -59407.49064549 entropy T*S EENTRO = -0.00112193 eigenvalues EBANDS = -2447.62462667 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.52683250 eV energy without entropy = -415.52571057 energy(sigma->0) = -415.52645852 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12692 total energy-change (2. order) :-0.5338674E-01 (-0.1502018E-03) number of electron 674.0000009 magnetization -0.5680139 augmentation part 200.1523032 magnetization -0.3691703 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.335414 electrons x Angstroem Tr[quadrupol] -14410.374249 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003291 eV added-field ion interaction -27.837956 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55153E-01 rms(broyden)= 0.55153E-01 rms(prec ) = 0.58320E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0614 8.5899 8.1623 3.4460 2.1502 1.7164 1.7164 1.8182 1.8182 1.8424 0.9410 0.9410 0.3704 0.7934 0.7934 0.7208 0.7208 0.7440 0.6259 0.6259 0.5027 0.5027 0.5110 0.5110 0.3971 0.3971 0.1128 0.3727 0.3375 0.3169 0.3169 0.1502 0.3064 0.1784 0.1784 0.2661 0.2661 0.1741 0.2409 0.2409 0.2355 0.1857 0.2075 0.1954 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.81104479 Ewald energy TEWEN = 352999.71319512 -Hartree energ DENC = -402984.68583681 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.54277161 PAW double counting = 61030.68566985 -59408.89349221 entropy T*S EENTRO = -0.00045447 eigenvalues EBANDS = -2433.70375043 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.58021924 eV energy without entropy = -415.57976477 energy(sigma->0) = -415.58006775 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12924 total energy-change (2. order) :-0.6404840E-01 (-0.2093136E-03) number of electron 674.0000009 magnetization -0.2437085 augmentation part 200.1476784 magnetization -0.0698524 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 -0.358481 electrons x Angstroem Tr[quadrupol] -14410.057234 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003760 eV added-field ion interaction -35.100304 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39388E-01 rms(broyden)= 0.39387E-01 rms(prec ) = 0.42594E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0833 9.3451 8.4594 3.2506 2.6060 1.9690 1.8098 1.8098 1.6191 1.6191 0.4509 0.9522 0.9522 0.8240 0.8240 0.8184 0.7210 0.7210 0.6828 0.5062 0.5062 0.6077 0.6077 0.5498 0.4076 0.4076 0.1125 0.3901 0.1550 0.1688 0.1786 0.1786 0.1805 0.2008 0.2008 0.3490 0.3319 0.3173 0.3173 0.3031 0.2672 0.2672 0.2353 0.2409 0.2409 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1318.54822883 Ewald energy TEWEN = 352999.71319512 -Hartree energ DENC = -402986.51563428 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.47551336 PAW double counting = 61034.68845157 -59412.91306243 entropy T*S EENTRO = -0.00072843 eigenvalues EBANDS = -2424.59086468 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.64426764 eV energy without entropy = -415.64353921 energy(sigma->0) = -415.64402483 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12300 total energy-change (2. order) :-0.4517777E-01 (-0.1196488E-03) number of electron 674.0000009 magnetization 0.0177581 augmentation part 200.1452838 magnetization 0.1087379 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 -0.378137 electrons x Angstroem Tr[quadrupol] -14410.023384 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004183 eV added-field ion interaction -39.281328 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28068E-01 rms(broyden)= 0.28067E-01 rms(prec ) = 0.31504E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9235 9.7261 3.6152 1.7416 1.7416 1.7394 1.7394 1.6580 1.1174 1.1174 0.6849 0.6849 0.9534 0.6664 0.6664 0.7412 0.7412 0.5670 0.5670 0.5661 0.5661 0.4062 0.4062 0.3422 0.3422 0.3610 0.1476 0.1672 0.1773 0.1823 0.1823 0.3313 0.2184 0.2184 0.2338 0.2338 0.3110 0.2980 0.2389 0.2772 0.2643 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1314.36678166 Ewald energy TEWEN = 352999.71319512 -Hartree energ DENC = -402990.79850206 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.42766987 PAW double counting = 61035.86907767 -59414.09876746 entropy T*S EENTRO = -0.00049633 eigenvalues EBANDS = -2416.11903718 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.68944541 eV energy without entropy = -415.68894908 energy(sigma->0) = -415.68927997 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11360 total energy-change (2. order) :-0.1783000E-01 (-0.5738043E-04) number of electron 674.0000009 magnetization 0.0954449 augmentation part 200.1480589 magnetization 0.1214681 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 -0.389955 electrons x Angstroem Tr[quadrupol] -14410.051778 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004449 eV added-field ion interaction -40.508994 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28077E-01 rms(broyden)= 0.28068E-01 rms(prec ) = 0.32369E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9430 9.9480 4.1933 1.7058 1.7058 1.8514 1.8514 1.6558 1.1909 1.1909 1.0643 0.6594 0.6594 0.6783 0.6783 0.7951 0.7260 0.7260 0.6021 0.6021 0.4453 0.4453 0.4451 0.3316 0.3316 0.3710 0.3620 0.1476 0.1476 0.3312 0.1695 0.3106 0.1810 0.1956 0.2176 0.2176 0.2290 0.2290 0.2798 0.2798 0.2614 0.2484 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1313.13884935 Ewald energy TEWEN = 352999.71319512 -Hartree energ DENC = -402993.58342782 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.40959851 PAW double counting = 61035.83758467 -59414.05733323 entropy T*S EENTRO = 0.00123394 eigenvalues EBANDS = -2412.11760926 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.70727541 eV energy without entropy = -415.70850935 energy(sigma->0) = -415.70768673 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10907 total energy-change (2. order) :-0.7565020E-02 (-0.3156374E-04) number of electron 674.0000009 magnetization 0.1550690 augmentation part 200.1514872 magnetization 0.1424236 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 -0.400817 electrons x Angstroem Tr[quadrupol] -14410.127650 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004700 eV added-field ion interaction -40.441461 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30768E-01 rms(broyden)= 0.30755E-01 rms(prec ) = 0.35837E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9767 10.8023 4.6352 2.4634 1.6487 1.6487 1.7421 1.4336 1.4336 1.2501 1.1347 0.6677 0.6677 0.7114 0.7114 0.7922 0.7555 0.7555 0.5987 0.5987 0.5034 0.5034 0.0765 0.4194 0.4194 0.3805 0.3181 0.3181 0.1600 0.1695 0.1819 0.1969 0.2133 0.2133 0.3357 0.3237 0.3108 0.2932 0.2757 0.2308 0.2308 0.2498 0.2467 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1313.20613106 Ewald energy TEWEN = 352999.71319512 -Hartree energ DENC = -402995.71382437 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.39789148 PAW double counting = 61035.51214606 -59413.72574026 entropy T*S EENTRO = 0.00330755 eigenvalues EBANDS = -2410.05858038 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.71484043 eV energy without entropy = -415.71814798 energy(sigma->0) = -415.71594295 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 73) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10450 total energy-change (2. order) :-0.3082700E-02 (-0.2560761E-04) number of electron 674.0000009 magnetization 0.0509619 augmentation part 200.0946403 magnetization -0.0937453 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 -0.409999 electrons x Angstroem Tr[quadrupol] -14410.251769 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004918 eV added-field ion interaction -40.144614 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52465E-01 rms(broyden)= 0.52012E-01 rms(prec ) = 0.55861E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9874 10.7341 4.6712 3.1661 1.8270 1.8270 1.7482 1.3448 1.3448 1.1736 1.1736 0.6533 0.6533 1.0554 0.7051 0.7051 0.7966 0.7095 0.7095 0.4944 0.4944 0.5243 0.5243 0.0337 0.4415 0.4030 0.3590 0.3393 0.3393 0.3134 0.3134 0.1678 0.1678 0.1682 0.1786 0.2044 0.2044 0.2044 0.2306 0.2690 0.2479 0.2481 0.2979 0.2918 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1313.50276044 Ewald energy TEWEN = 352999.71319512 -Hartree energ DENC = -402998.19995375 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.39266805 PAW double counting = 61033.98784067 -59412.19287215 entropy T*S EENTRO = -0.00031573 eigenvalues EBANDS = -2407.87187909 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.71792313 eV energy without entropy = -415.71760741 energy(sigma->0) = -415.71781789 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 74) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10733 total energy-change (2. order) : 0.8718810E-03 (-0.3145865E-04) number of electron 674.0000009 magnetization 0.1233148 augmentation part 200.1083610 magnetization 0.0147648 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 -0.408391 electrons x Angstroem Tr[quadrupol] -14410.286369 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004879 eV added-field ion interaction -39.987157 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34757E-01 rms(broyden)= 0.34755E-01 rms(prec ) = 0.36398E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9886 10.8393 5.0011 3.2600 1.7968 1.7968 1.7487 1.3593 1.3593 1.2405 1.2405 1.1096 0.5836 0.5836 0.7138 0.7138 0.7967 0.7256 0.7256 0.5906 0.5134 0.5134 0.4542 0.4542 0.0422 0.4012 0.3743 0.3743 0.1420 0.3281 0.3281 0.3310 0.3108 0.3108 0.1755 0.1755 0.1751 0.1975 0.1975 0.2881 0.2688 0.2299 0.2299 0.2480 0.2480 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1313.66025608 Ewald energy TEWEN = 352999.71319512 -Hartree energ DENC = -402998.31637395 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.39566577 PAW double counting = 61032.47759739 -59410.68275462 entropy T*S EENTRO = 0.00001527 eigenvalues EBANDS = -2407.91528563 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.71705125 eV energy without entropy = -415.71706653 energy(sigma->0) = -415.71705634 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 75) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7696 total energy-change (2. order) : 0.2246959E-03 (-0.3853713E-05) number of electron 674.0000009 magnetization 0.2265138 augmentation part 200.1115243 magnetization 0.1095843 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 -0.410513 electrons x Angstroem Tr[quadrupol] -14410.312102 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004930 eV added-field ion interaction -40.194888 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30747E-01 rms(broyden)= 0.30744E-01 rms(prec ) = 0.32022E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9891 9.3696 5.5707 3.0203 1.7141 1.7141 1.5128 1.4164 1.4164 1.0692 1.0692 0.5254 0.5254 0.8893 0.6405 0.6405 0.7843 0.7843 0.6477 0.0454 0.5329 0.5329 0.1343 0.3973 0.3973 0.1688 0.1768 0.1998 0.1998 0.1991 0.3532 0.3532 0.3210 0.3210 0.3125 0.3125 0.2923 0.2665 0.2429 0.2451 0.2493 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1313.45247422 Ewald energy TEWEN = 352999.71319512 -Hartree energ DENC = -402999.20445578 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.39944338 PAW double counting = 61032.93346213 -59411.14038677 entropy T*S EENTRO = 0.00018965 eigenvalues EBANDS = -2406.82138182 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.71682656 eV energy without entropy = -415.71701620 energy(sigma->0) = -415.71688977 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 76) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9648 total energy-change (2. order) :-0.1239715E-02 (-0.1582438E-04) number of electron 674.0000009 magnetization 0.1579910 augmentation part 200.0977021 magnetization -0.0033382 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 -0.414086 electrons x Angstroem Tr[quadrupol] -14410.439396 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005016 eV added-field ion interaction -39.309305 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42769E-01 rms(broyden)= 0.42740E-01 rms(prec ) = 0.45971E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0030 9.7409 5.8604 3.0256 1.7677 1.7677 1.6399 1.4859 1.4859 1.0937 1.0937 0.9953 0.8936 0.6301 0.6301 0.5062 0.5062 0.6853 0.6577 0.5817 0.5817 0.0447 0.1354 0.3863 0.3863 0.3778 0.3378 0.3378 0.1677 0.1770 0.1945 0.2024 0.2024 0.3331 0.3331 0.3156 0.2975 0.2784 0.2471 0.2439 0.2376 0.2558 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1314.33797110 Ewald energy TEWEN = 352999.71319512 -Hartree energ DENC = -403001.18894441 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.40642933 PAW double counting = 61032.98820903 -59411.19711552 entropy T*S EENTRO = -0.00093269 eigenvalues EBANDS = -2405.72751154 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.71806627 eV energy without entropy = -415.71713358 energy(sigma->0) = -415.71775538 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 77) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7770 total energy-change (2. order) : 0.5303532E-03 (-0.5908465E-05) number of electron 674.0000009 magnetization 0.1473655 augmentation part 200.1075062 magnetization 0.0342072 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 -0.411855 electrons x Angstroem Tr[quadrupol] -14410.416907 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004962 eV added-field ion interaction -39.097493 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24782E-01 rms(broyden)= 0.24750E-01 rms(prec ) = 0.27128E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0073 9.9215 5.8661 3.0040 1.7577 1.7577 1.6507 1.4933 1.4933 1.2471 1.2471 1.1565 0.7206 0.7206 0.8443 0.7015 0.7015 0.5918 0.5918 0.4007 0.4007 0.0460 0.4675 0.4675 0.3648 0.3648 0.3614 0.3614 0.3280 0.3280 0.1629 0.1629 0.1697 0.1815 0.2052 0.2052 0.3079 0.2964 0.2707 0.2534 0.2464 0.2427 0.2427 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1314.54983720 Ewald energy TEWEN = 352999.71319512 -Hartree energ DENC = -403000.56204836 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.40686070 PAW double counting = 61032.61129039 -59410.81954540 entropy T*S EENTRO = -0.00096674 eigenvalues EBANDS = -2406.56679212 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.71753592 eV energy without entropy = -415.71656918 energy(sigma->0) = -415.71721367 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 78) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7259 total energy-change (2. order) :-0.1337472E-02 (-0.3231555E-05) number of electron 674.0000009 magnetization 0.1400362 augmentation part 200.1123749 magnetization 0.0446438 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.411053 electrons x Angstroem Tr[quadrupol] -14410.479438 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004943 eV added-field ion interaction -37.794949 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16253E-01 rms(broyden)= 0.16222E-01 rms(prec ) = 0.17923E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0301 10.5259 5.8667 2.9182 2.2458 1.9478 1.9478 1.6401 1.3694 1.3694 1.0616 1.0616 0.7402 0.7402 0.8742 0.4261 0.4261 0.7024 0.7024 0.6073 0.6073 0.0461 0.5024 0.5024 0.4196 0.4196 0.1459 0.3636 0.3636 0.1699 0.1754 0.1946 0.1946 0.1976 0.3222 0.3222 0.3275 0.3099 0.2863 0.2722 0.2523 0.2366 0.2451 0.2432 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1315.85240065 Ewald energy TEWEN = 352999.71319512 -Hartree energ DENC = -403000.77264679 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.40761277 PAW double counting = 61032.28806294 -59410.49535910 entropy T*S EENTRO = -0.00088772 eigenvalues EBANDS = -2407.66188457 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.71887339 eV energy without entropy = -415.71798567 energy(sigma->0) = -415.71857748 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 79) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7611 total energy-change (2. order) :-0.1746820E-02 (-0.3077511E-05) number of electron 674.0000009 magnetization 0.0844025 augmentation part 200.1167872 magnetization 0.0021136 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.410953 electrons x Angstroem Tr[quadrupol] -14410.533280 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004941 eV added-field ion interaction -36.559639 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10188E-01 rms(broyden)= 0.10153E-01 rms(prec ) = 0.11181E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0519 11.5058 5.9654 2.9908 2.3356 1.9480 1.9480 1.6335 1.5089 1.5089 0.9037 0.9037 0.7546 0.7546 0.8311 0.8311 0.7341 0.7341 0.4791 0.4791 0.6418 0.5283 0.5283 0.0467 0.4415 0.4415 0.1320 0.3643 0.3580 0.3399 0.3218 0.3218 0.1693 0.1774 0.1941 0.1941 0.2021 0.3121 0.3003 0.2764 0.2651 0.2523 0.2368 0.2451 0.2431 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1317.08771236 Ewald energy TEWEN = 352999.71319512 -Hartree energ DENC = -403001.06403748 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.40758750 PAW double counting = 61032.02767486 -59410.23375973 entropy T*S EENTRO = -0.00065575 eigenvalues EBANDS = -2408.60897041 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.72062021 eV energy without entropy = -415.71996446 energy(sigma->0) = -415.72040163 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 80) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7341 total energy-change (2. order) :-0.1170745E-02 (-0.2698598E-05) number of electron 674.0000009 magnetization 0.0447137 augmentation part 200.1170878 magnetization -0.0253878 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.410828 electrons x Angstroem Tr[quadrupol] -14410.588042 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004938 eV added-field ion interaction -35.322727 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91208E-02 rms(broyden)= 0.91186E-02 rms(prec ) = 0.10095E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0055 7.8865 6.6553 2.8043 1.9596 1.8350 1.8350 1.5838 1.0938 1.0938 0.9246 0.9246 1.0692 0.8775 0.8775 0.5769 0.5769 0.6313 0.6313 0.5821 0.5821 0.0428 0.1174 0.4169 0.3116 0.3116 0.3817 0.3709 0.1709 0.3330 0.3277 0.1987 0.1987 0.2106 0.2960 0.2838 0.2329 0.2467 0.2566 0.2566 0.2527 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1318.32462810 Ewald energy TEWEN = 352999.71319512 -Hartree energ DENC = -403001.10792965 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.40604407 PAW double counting = 61031.50597535 -59409.71175047 entropy T*S EENTRO = -0.00067472 eigenvalues EBANDS = -2409.80191207 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.72179096 eV energy without entropy = -415.72111624 energy(sigma->0) = -415.72156605 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 81) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6742 total energy-change (2. order) :-0.3235794E-03 (-0.1263705E-05) number of electron 674.0000009 magnetization 0.0541441 augmentation part 200.1179684 magnetization -0.0050551 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.410812 electrons x Angstroem Tr[quadrupol] -14410.580219 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004937 eV added-field ion interaction -35.321305 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76512E-02 rms(broyden)= 0.76497E-02 rms(prec ) = 0.86412E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0126 7.8603 6.7350 3.2577 2.0661 1.8452 1.8452 1.5740 1.1830 1.0354 1.0354 0.9642 0.9642 0.9143 0.9143 0.7120 0.7120 0.5905 0.5905 0.6006 0.6006 0.0433 0.1155 0.3170 0.3170 0.4065 0.4065 0.3653 0.1709 0.1946 0.2029 0.2137 0.2137 0.3350 0.3138 0.3138 0.2971 0.2823 0.2546 0.2546 0.2471 0.2502 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1318.32605066 Ewald energy TEWEN = 352999.71319512 -Hartree energ DENC = -403001.01569761 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.40547288 PAW double counting = 61031.15304982 -59409.35893602 entropy T*S EENTRO = -0.00069124 eigenvalues EBANDS = -2409.89519145 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.72211454 eV energy without entropy = -415.72142329 energy(sigma->0) = -415.72188412 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 82) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6757 total energy-change (2. order) :-0.4778912E-03 (-0.8694668E-06) number of electron 674.0000009 magnetization 0.0338742 augmentation part 200.1220660 magnetization -0.0178546 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.410904 electrons x Angstroem Tr[quadrupol] -14410.645371 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004940 eV added-field ion interaction -34.103240 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24469E-02 rms(broyden)= 0.23783E-02 rms(prec ) = 0.26754E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0193 8.2461 6.8758 3.3979 2.2875 1.7792 1.7792 1.5505 1.2358 1.0430 1.0430 0.9620 0.9620 0.9598 0.8316 0.8316 0.7403 0.5874 0.5874 0.6226 0.6226 0.0431 0.1143 0.3479 0.3479 0.4076 0.4076 0.1690 0.3568 0.3294 0.3294 0.3353 0.1906 0.2035 0.2145 0.2145 0.2982 0.2792 0.2792 0.2453 0.2453 0.2546 0.2510 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1319.54411308 Ewald energy TEWEN = 352999.71319512 -Hartree energ DENC = -403001.28867761 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.40589701 PAW double counting = 61031.21549267 -59409.42166940 entropy T*S EENTRO = -0.00040927 eigenvalues EBANDS = -2410.84116734 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.72259243 eV energy without entropy = -415.72218316 energy(sigma->0) = -415.72245601 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 83) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6652 total energy-change (2. order) :-0.3241418E-03 (-0.9139819E-06) number of electron 674.0000009 magnetization 0.0426533 augmentation part 200.1263094 magnetization 0.0059158 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.410635 electrons x Angstroem Tr[quadrupol] -14410.639410 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004933 eV added-field ion interaction -34.080902 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37065E-02 rms(broyden)= 0.36449E-02 rms(prec ) = 0.39715E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0290 8.2243 7.2155 3.3893 2.4029 1.9301 1.9301 1.5538 1.2430 1.0563 1.0563 0.9625 0.9625 1.1157 0.8850 0.8850 0.6701 0.6701 0.5951 0.5951 0.6068 0.5597 0.0410 0.4346 0.1161 0.3231 0.3231 0.3949 0.3672 0.3331 0.3182 0.3182 0.1688 0.1895 0.1895 0.2054 0.2133 0.2133 0.2944 0.2840 0.2603 0.2469 0.2494 0.2529 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1319.56645785 Ewald energy TEWEN = 352999.71319512 -Hartree energ DENC = -403001.19213938 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.40555454 PAW double counting = 61031.17953321 -59409.38646087 entropy T*S EENTRO = -0.00015579 eigenvalues EBANDS = -2410.95953456 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.72291657 eV energy without entropy = -415.72276077 energy(sigma->0) = -415.72286464 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 84) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6124 total energy-change (2. order) :-0.2543269E-03 (-0.7354557E-06) number of electron 674.0000009 magnetization 0.0478903 augmentation part 200.1248501 magnetization 0.0045118 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.411281 electrons x Angstroem Tr[quadrupol] -14410.640961 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004949 eV added-field ion interaction -34.134548 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12573E-02 rms(broyden)= 0.12541E-02 rms(prec ) = 0.14687E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0388 8.0443 7.7212 3.7334 2.5225 1.9077 1.9077 1.4712 1.4712 0.9998 0.9998 1.0158 1.0158 1.1300 0.9220 0.9220 0.6958 0.6958 0.6035 0.6035 0.6297 0.6297 0.0410 0.4647 0.1175 0.3258 0.3258 0.3956 0.3672 0.3562 0.3334 0.3194 0.1715 0.1687 0.2015 0.2015 0.2043 0.2047 0.2877 0.2753 0.2609 0.2449 0.2533 0.2491 0.2943 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1319.51279559 Ewald energy TEWEN = 352999.71319512 -Hartree energ DENC = -403001.36977330 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.40501648 PAW double counting = 61031.15573178 -59409.36274553 entropy T*S EENTRO = -0.00017826 eigenvalues EBANDS = -2410.72784607 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.72317090 eV energy without entropy = -415.72299263 energy(sigma->0) = -415.72311147 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 85) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5553 total energy-change (2. order) :-0.1954090E-03 (-0.3892389E-06) number of electron 674.0000009 magnetization 0.0595422 augmentation part 200.1252780 magnetization 0.0160210 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.411367 electrons x Angstroem Tr[quadrupol] -14410.706314 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004951 eV added-field ion interaction -32.914329 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16999E-02 rms(broyden)= 0.16987E-02 rms(prec ) = 0.19760E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0570 7.5651 7.5651 3.8628 2.3244 1.6549 1.6549 1.6162 1.6162 1.2317 1.2317 1.1018 0.8322 0.8322 0.7356 0.7181 0.6031 0.6031 0.5652 0.0380 0.4978 0.4094 0.4094 0.1183 0.2398 0.2398 0.3709 0.3709 0.3474 0.1678 0.1725 0.2030 0.2030 0.3169 0.3050 0.2818 0.2818 0.2510 0.2510 0.2455 0.2455 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1320.73301312 Ewald energy TEWEN = 352999.71319512 -Hartree energ DENC = -403001.56546921 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.40513176 PAW double counting = 61031.14762902 -59409.35457882 entropy T*S EENTRO = -0.00012309 eigenvalues EBANDS = -2411.75279752 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.72336630 eV energy without entropy = -415.72324321 energy(sigma->0) = -415.72332527 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 86) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5261 total energy-change (2. order) :-0.1011632E-03 (-0.2362981E-06) number of electron 674.0000009 magnetization 0.0613255 augmentation part 200.1234274 magnetization 0.0105026 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.411949 electrons x Angstroem Tr[quadrupol] -14410.710515 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004965 eV added-field ion interaction -32.960899 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17460E-02 rms(broyden)= 0.17297E-02 rms(prec ) = 0.17627E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0773 7.8877 7.8877 4.4399 2.3169 1.6972 1.6972 1.6055 1.6055 1.2839 1.2160 1.2160 0.8459 0.8459 0.7515 0.7173 0.6262 0.6262 0.0378 0.5625 0.5012 0.4109 0.4109 0.4338 0.1135 0.2377 0.2377 0.3714 0.1678 0.1723 0.3473 0.3425 0.2033 0.2033 0.3014 0.3014 0.2812 0.2812 0.2419 0.2419 0.2508 0.2508 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1320.68642855 Ewald energy TEWEN = 352999.71319512 -Hartree energ DENC = -403001.77345426 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.40520011 PAW double counting = 61031.15520161 -59409.36174266 entropy T*S EENTRO = -0.00022055 eigenvalues EBANDS = -2411.49870870 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.72346747 eV energy without entropy = -415.72324691 energy(sigma->0) = -415.72339395 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 87) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5574 total energy-change (2. order) :-0.1269251E-03 (-0.2536318E-06) number of electron 674.0000009 magnetization 0.0586158 augmentation part 200.1264193 magnetization 0.0156294 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.409817 electrons x Angstroem Tr[quadrupol] -14411.583091 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004913 eV added-field ion interaction -15.671894 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37582E-02 rms(broyden)= 0.37401E-02 rms(prec ) = 0.46867E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0816 8.1068 8.1068 4.4357 2.1562 2.1884 1.6895 1.6895 1.4778 1.3556 1.2042 1.2042 0.8670 0.8670 0.7734 0.7125 0.7125 0.6046 0.6046 0.0346 0.0346 0.5591 0.5069 0.3220 0.3220 0.3892 0.3892 0.2649 0.2649 0.1679 0.1741 0.1886 0.3588 0.3366 0.2137 0.3006 0.3006 0.2842 0.2789 0.2356 0.2455 0.2455 0.2509 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.97548552 Ewald energy TEWEN = 352999.71319512 -Hartree energ DENC = -403001.85475528 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.40536960 PAW double counting = 61031.11789953 -59409.32448001 entropy T*S EENTRO = -0.00006984 eigenvalues EBANDS = -2428.70687235 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.72359439 eV energy without entropy = -415.72352455 energy(sigma->0) = -415.72357111 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 88) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4579 total energy-change (2. order) : 0.2613015E-06 (-0.1416588E-06) number of electron 674.0000009 magnetization 0.0586158 augmentation part 200.1264193 magnetization 0.0156294 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.409467 electrons x Angstroem Tr[quadrupol] -14412.017287 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004905 eV added-field ion interaction -7.106589 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.54079892 Ewald energy TEWEN = 352999.71319512 -Hartree energ DENC = -403001.84173676 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.40524244 PAW double counting = 61031.10808990 -59409.31473045 entropy T*S EENTRO = -0.00007920 eigenvalues EBANDS = -2437.28500740 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.72359413 eV energy without entropy = -415.72351493 energy(sigma->0) = -415.72356773 -------------------------------------------------------------------------------------------------------- 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 -73.7180 2 -73.7078 3 -73.7132 4 -73.7168 5 -73.7201 6 -73.7189 7 -73.7181 8 -73.7225 9 -73.7226 10 -73.7075 11 -73.7165 12 -73.7047 13 -73.7188 14 -73.7095 15 -73.7236 16 -73.7147 17 -74.2286 18 -74.2416 19 -74.2298 20 -74.2303 21 -74.2243 22 -74.2417 23 -74.2301 24 -74.2520 25 -74.2359 26 -74.2291 27 -74.2314 28 -74.2278 29 -74.2391 30 -74.2342 31 -74.2332 32 -74.2445 33 -74.2643 34 -74.2276 35 -74.2579 36 -74.2366 37 -74.2212 38 -74.2193 39 -74.2277 40 -74.2285 41 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Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.70087 E6 (eV) : -19.9344 E8 (eV) : -17.7665 % E8 : 47.12 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65229 1353.65229 1353.65229 Ewald 388632.83631387847.29672************ -531.04937 -174.78132 48.62170 Hartree398958.62496398332.52022************ -331.77039 -135.41325 66.97776 E(xc) -2989.46713 -2990.10095 -3008.57493 -0.88856 -0.20082 -0.11529 Local ************************805563.76035 842.76864 312.04553 -119.93386 n-local 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-.137E+02 -.272E-02 0.329E-02 -.201E-01 ----------------------------------------------------------------------------------------------- -.582E+02 -.346E+01 -.773E+01 0.853E-13 0.227E-12 0.180E-10 0.581E+02 0.351E+01 0.164E+01 0.322E-01 -.459E-01 0.610E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00267 6.36682 0.01938 0.004166 -0.002217 -0.006557 9.61908 8.76683 0.01438 0.002340 -0.003358 0.004723 8.23340 6.36727 0.01881 -0.001973 -0.003444 -0.022926 6.84516 8.76771 0.02386 -0.001065 -0.002478 -0.012022 12.38785 3.96493 0.02084 0.006366 -0.002979 -0.008937 11.00483 1.56272 0.02952 0.000057 -0.002174 -0.004320 9.61897 3.96474 0.02187 -0.000417 -0.004067 -0.016723 2.69043 1.56578 0.02240 -0.000807 0.004408 0.005113 15.16011 8.76679 0.02780 0.003418 -0.002400 -0.005019 13.77215 6.36774 0.01581 0.002665 -0.000950 -0.005795 12.38788 8.76578 0.02098 0.003311 -0.003336 0.003091 5.45901 6.36714 0.01449 0.001032 -0.004392 -0.010844 8.23149 1.56193 0.02571 0.000893 -0.000092 -0.003599 6.84749 3.96343 0.01860 -0.002376 -0.000177 -0.011886 5.46042 1.56361 0.02704 0.001373 -0.001642 -0.002133 4.07381 3.96373 0.01866 0.002323 0.000834 -0.013917 12.38881 7.16200 2.31760 0.003503 -0.003436 -0.002102 11.00599 4.75877 2.31611 0.002327 0.000500 -0.022214 9.62034 7.16499 2.31305 -0.000365 -0.002211 -0.009611 13.77504 4.76103 2.30848 0.008489 0.002633 0.003430 11.00515 9.56126 2.32234 0.001233 0.000064 0.000148 4.08144 2.36393 2.32538 0.001667 0.006723 -0.009538 8.23677 9.56760 2.31309 -0.002718 0.000240 -0.007894 12.39626 2.35951 2.32233 0.000088 0.011919 0.005060 8.23418 4.76016 2.30872 -0.004357 0.004551 -0.017926 6.84472 7.16271 2.30860 0.004875 -0.000850 -0.004793 5.46067 4.75919 2.30585 0.000535 0.010492 -0.004821 15.16033 7.16038 2.31330 0.002611 -0.002048 -0.004093 9.62037 2.35656 2.31943 -0.003334 0.007445 -0.005842 13.77377 9.56158 2.32523 0.006056 -0.000134 -0.005471 6.84690 2.36034 2.32213 0.004997 0.004608 -0.010250 16.54833 9.55865 2.33037 0.002567 0.001195 -0.006885 5.46505 3.15672 4.58043 -0.000825 0.004446 -0.013667 4.07033 5.55501 4.55297 0.007544 0.007624 0.001439 2.68881 3.15499 4.57888 0.020795 0.009126 0.016821 12.38625 5.55241 4.57007 0.004307 0.004956 -0.011727 6.84606 0.75701 4.58714 0.005270 0.006595 -0.006642 11.00362 7.95894 4.58117 0.002524 0.009122 -0.016489 4.07545 0.76124 4.58388 -0.000044 -0.001093 -0.009233 13.77583 7.96429 4.57529 -0.000192 -0.003420 -0.005014 9.62598 5.55562 4.56168 -0.004277 0.003932 -0.021289 8.24286 3.15182 4.56588 -0.024763 0.014183 -0.002015 6.85001 5.56025 4.54794 0.004265 -0.012517 -0.010483 11.01146 3.14510 4.57486 -0.007897 0.017898 -0.011024 8.23199 7.97776 4.55715 0.005348 -0.002335 -0.012676 1.30393 0.75889 4.58676 0.003108 0.001392 -0.017492 5.46092 7.95940 4.58026 0.003205 0.000517 -0.023158 9.62097 0.75472 4.58871 -0.006298 0.009070 -0.010381 6.84675 3.94617 6.83435 -0.002422 0.046517 0.048710 5.45539 1.54419 6.88897 0.016981 0.020840 -0.012394 4.05116 3.95177 6.85415 0.046278 0.025152 0.009603 8.23346 1.54880 6.88423 0.004028 0.020870 -0.010824 5.46021 6.36303 6.83074 0.002380 0.014761 -0.037626 15.15667 8.75743 6.89041 0.006887 0.001194 -0.013081 13.75842 6.36367 6.84344 0.002675 0.009421 0.001398 12.38720 8.75703 6.88755 0.002891 0.012105 -0.012547 2.68248 1.54934 6.88914 0.007872 0.003603 -0.016551 12.38310 3.95279 6.87973 -0.003331 0.008658 -0.021956 11.00267 1.55037 6.89328 -0.004237 0.012468 -0.028771 9.63621 3.95117 6.85543 0.002453 -0.000882 -0.085092 9.62003 8.76305 6.88210 -0.007688 -0.011317 -0.026506 8.25291 6.38326 6.81354 -0.013108 -0.000659 -0.021983 6.84898 8.76252 6.88406 0.004115 -0.012216 -0.028268 11.00617 6.35875 6.88023 -0.006976 -0.002376 -0.039637 8.22951 3.83924 9.35263 -0.753626 2.274625 -0.238147 8.13864 5.41114 8.74093 -0.441558 -0.940430 0.668362 5.57067 4.82796 9.52930 -0.704708 0.523053 -0.224009 4.69708 6.14775 9.49862 -0.046519 -0.777831 -0.122770 7.69837 4.74149 9.39192 0.385298 -0.099966 -2.823808 4.65886 5.17675 9.28827 0.731101 0.317508 0.391373 8.78757 3.54557 10.89879 -2.901022 0.429306 3.350055 6.38921 4.86552 11.47114 1.148008 -0.828311 0.044783 7.59396 4.07978 11.79954 2.462675 -1.128814 -0.382732 ----------------------------------------------------------------------------------- total drift: 0.000058 0.000100 0.003017 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -453.4244647624 eV energy without entropy= -453.4243855617 energy(sigma->0) = -453.42443836 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 7.203 7.791 13 0.375 0.214 7.202 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 7.836 24 0.366 0.274 7.195 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 0.365 0.273 7.197 7.836 30 0.365 0.273 7.197 7.835 31 0.366 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 0.366 0.274 7.198 7.838 42 0.366 0.274 7.198 7.838 43 0.367 0.275 7.198 7.840 44 0.366 0.274 7.198 7.838 45 0.366 0.273 7.201 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 7.836 49 0.365 0.216 7.212 7.793 50 0.374 0.213 7.206 7.794 51 0.364 0.212 7.208 7.784 52 0.375 0.214 7.204 7.794 53 0.368 0.216 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 0.214 7.203 7.792 58 0.376 0.215 7.203 7.793 59 0.375 0.214 7.202 7.792 60 0.376 0.216 7.213 7.805 61 0.376 0.216 7.201 7.793 62 0.383 0.226 7.220 7.829 63 0.375 0.214 7.204 7.793 64 0.375 0.215 7.203 7.794 65 1.082 0.613 0.327 2.022 66 1.124 0.621 0.309 2.054 67 1.127 0.613 0.328 2.068 68 1.154 0.599 0.334 2.087 69 0.150 0.633 0.000 0.783 70 0.148 0.635 0.000 0.783 71 0.158 0.609 0.000 0.767 72 0.157 0.617 0.000 0.774 73 0.534 0.669 0.086 1.289 -------------------------------------------------- tot 29.32 21.23 462.25 512.80 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 0.001 0.001 47 -0.000 -0.000 -0.000 -0.000 48 -0.000 -0.000 0.000 0.000 49 -0.000 -0.000 -0.001 -0.001 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 -0.001 -0.001 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 0.002 0.000 0.002 72 0.000 0.002 0.000 0.002 73 0.000 0.006 0.000 0.006 -------------------------------------------------- tot 0.00 0.01 0.01 0.02 total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 8234.880 User time (sec): 6840.296 System time (sec): 1394.583 Elapsed time (sec): 8239.817 Maximum memory used (kb): 215684. Average memory used (kb): N/A Minor page faults: 611690 Major page faults: 6 Voluntary context switches: 3893