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 2024.10.16 13:55:31 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 2 2.77 11 2.77 7 2.77 5 2.77 19 2.80 17 2.80 18 2.80 2 0.411 0.913 0.001- 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 2.80 3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 12 2.77 7 2.77 14 2.77 19 2.80 26 2.80 25 2.80 4 0.161 0.913 0.001- 6 2.77 9 2.77 12 2.77 3 2.77 8 2.77 2 2.77 23 2.79 26 2.80 32 2.80 5 0.911 0.413 0.001- 7 2.77 8 2.77 1 2.77 6 2.77 16 2.77 10 2.77 20 2.79 18 2.80 24 2.81 6 0.911 0.163 0.001- 4 2.77 9 2.77 8 2.77 5 2.77 13 2.77 7 2.77 29 2.79 24 2.79 32 2.81 7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 6 2.77 13 2.77 3 2.77 25 2.79 18 2.80 29 2.81 8 0.161 0.163 0.001- 16 2.77 15 2.77 5 2.77 6 2.77 2 2.77 4 2.77 23 2.80 22 2.80 24 2.80 9 0.911 0.913 0.001- 13 2.77 6 2.77 4 2.77 12 2.77 10 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 2.77 20 2.80 17 2.80 28 2.80 11 0.661 0.913 0.001- 2 2.77 15 2.77 10 2.77 13 2.77 1 2.77 9 2.77 17 2.80 21 2.80 30 2.80 12 0.161 0.663 0.001- 9 2.77 4 2.77 3 2.77 16 2.77 10 2.77 14 2.77 27 2.80 26 2.80 28 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 31 2.79 29 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 2.77 27 2.79 25 2.79 31 2.80 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 2.79 31 2.80 21 2.80 16 0.161 0.413 0.000- 8 2.77 15 2.77 5 2.77 14 2.77 12 2.77 10 2.77 27 2.79 20 2.79 22 2.81 17 0.744 0.746 0.080- 36 2.77 40 2.77 38 2.77 19 2.77 30 2.77 21 2.77 20 2.77 28 2.77 18 2.77 11 2.80 1 2.80 10 2.80 18 0.745 0.495 0.080- 41 2.76 36 2.76 20 2.77 29 2.77 25 2.77 24 2.77 17 2.77 19 2.78 44 2.78 5 2.80 7 2.80 1 2.80 19 0.494 0.746 0.080- 45 2.76 41 2.77 21 2.77 17 2.77 38 2.77 23 2.77 26 2.77 25 2.78 18 2.78 1 2.80 3 2.80 2 2.80 20 0.995 0.496 0.079- 34 2.75 36 2.77 27 2.77 28 2.77 18 2.77 24 2.77 22 2.77 17 2.77 35 2.78 5 2.79 16 2.79 10 2.80 21 0.495 0.996 0.080- 39 2.77 38 2.77 19 2.77 23 2.77 37 2.77 30 2.77 31 2.77 17 2.77 22 2.77 11 2.80 15 2.80 2 2.80 22 0.245 0.246 0.080- 33 2.76 35 2.77 27 2.77 23 2.77 31 2.77 24 2.77 21 2.77 20 2.77 39 2.77 15 2.79 8 2.80 16 2.81 23 0.245 0.996 0.080- 45 2.76 24 2.77 22 2.77 21 2.77 39 2.77 19 2.77 32 2.77 46 2.78 26 2.78 4 2.79 8 2.80 2 2.80 24 0.995 0.246 0.080- 35 2.75 44 2.76 23 2.77 22 2.77 20 2.77 18 2.77 46 2.77 29 2.77 32 2.78 6 2.79 8 2.80 5 2.81 25 0.495 0.496 0.079- 43 2.76 41 2.76 18 2.77 42 2.77 26 2.77 31 2.77 27 2.77 19 2.78 29 2.78 7 2.79 14 2.79 3 2.80 26 0.244 0.746 0.080- 43 2.76 45 2.76 32 2.76 28 2.77 27 2.77 25 2.77 19 2.77 23 2.78 47 2.78 4 2.80 12 2.80 3 2.80 27 0.244 0.496 0.079- 43 2.76 34 2.76 22 2.77 28 2.77 20 2.77 26 2.77 31 2.77 25 2.77 33 2.78 14 2.79 16 2.79 12 2.80 28 0.995 0.746 0.080- 34 2.75 32 2.77 26 2.77 40 2.77 27 2.77 20 2.77 17 2.77 30 2.77 47 2.78 9 2.79 10 2.80 12 2.80 29 0.745 0.245 0.080- 42 2.75 44 2.76 30 2.77 18 2.77 31 2.77 24 2.77 32 2.77 25 2.78 48 2.78 6 2.79 13 2.80 7 2.81 30 0.744 0.996 0.080- 40 2.76 37 2.77 29 2.77 21 2.77 48 2.77 31 2.77 17 2.77 28 2.77 32 2.77 9 2.80 11 2.80 13 2.80 31 0.495 0.246 0.080- 33 2.76 42 2.76 22 2.77 21 2.77 30 2.77 25 2.77 27 2.77 29 2.77 37 2.78 13 2.79 15 2.80 14 2.80 32 0.995 0.995 0.080- 46 2.76 48 2.76 26 2.76 28 2.77 47 2.77 30 2.77 23 2.77 29 2.77 24 2.78 9 2.80 4 2.80 6 2.81 33 0.328 0.328 0.157- 31 2.76 22 2.76 39 2.77 37 2.77 49 2.77 43 2.77 34 2.78 27 2.78 35 2.78 42 2.78 51 2.78 50 2.82 34 0.078 0.578 0.157- 28 2.75 20 2.75 27 2.76 47 2.77 36 2.77 35 2.77 43 2.77 33 2.78 40 2.78 51 2.80 53 2.80 55 2.80 35 0.078 0.328 0.157- 24 2.75 51 2.76 44 2.77 22 2.77 46 2.77 39 2.77 36 2.77 34 2.77 20 2.78 33 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 44 2.77 34 2.77 38 2.77 55 2.77 40 2.78 64 2.81 58 2.81 37 0.578 0.079 0.158- 30 2.77 40 2.77 33 2.77 21 2.77 42 2.77 48 2.77 38 2.77 39 2.77 31 2.78 50 2.80 52 2.80 56 2.80 38 0.578 0.829 0.158- 21 2.77 17 2.77 19 2.77 40 2.77 45 2.77 41 2.77 37 2.77 36 2.77 39 2.77 61 2.80 64 2.80 56 2.80 39 0.328 0.079 0.158- 45 2.76 33 2.77 21 2.77 35 2.77 23 2.77 46 2.77 22 2.77 38 2.77 37 2.77 50 2.80 61 2.80 57 2.80 40 0.828 0.829 0.157- 30 2.76 48 2.77 37 2.77 17 2.77 28 2.77 38 2.77 47 2.77 55 2.77 34 2.78 36 2.78 54 2.81 56 2.81 41 0.579 0.578 0.157- 18 2.76 25 2.76 36 2.76 19 2.77 42 2.77 38 2.77 62 2.77 44 2.77 43 2.78 45 2.79 64 2.81 60 2.81 42 0.579 0.328 0.157- 29 2.75 31 2.76 44 2.76 48 2.77 41 2.77 37 2.77 25 2.77 49 2.77 33 2.78 43 2.78 60 2.80 52 2.82 43 0.328 0.579 0.157- 25 2.76 26 2.76 27 2.76 47 2.77 33 2.77 34 2.77 41 2.78 42 2.78 45 2.78 62 2.79 49 2.80 53 2.80 44 0.829 0.328 0.158- 29 2.76 46 2.76 42 2.76 24 2.76 35 2.77 48 2.77 36 2.77 41 2.77 18 2.78 58 2.79 60 2.80 59 2.81 45 0.327 0.830 0.157- 23 2.76 46 2.76 26 2.76 39 2.76 19 2.76 38 2.77 47 2.77 62 2.78 43 2.78 41 2.79 61 2.81 63 2.81 46 0.078 0.079 0.158- 32 2.76 45 2.76 44 2.76 48 2.77 35 2.77 39 2.77 24 2.77 47 2.78 23 2.78 57 2.79 63 2.80 59 2.80 47 0.078 0.828 0.158- 43 2.77 32 2.77 34 2.77 45 2.77 40 2.77 53 2.77 48 2.77 46 2.78 28 2.78 26 2.78 63 2.80 54 2.81 48 0.828 0.078 0.158- 32 2.76 40 2.77 44 2.77 42 2.77 46 2.77 30 2.77 37 2.77 47 2.77 29 2.78 59 2.80 52 2.80 54 2.80 49 0.412 0.410 0.235- 52 2.76 50 2.77 33 2.77 42 2.77 60 2.78 53 2.78 51 2.79 43 2.80 62 2.80 50 0.412 0.161 0.237- 61 2.76 56 2.76 49 2.77 51 2.77 52 2.77 57 2.78 37 2.80 39 2.80 33 2.82 51 0.161 0.410 0.235- 57 2.76 35 2.76 58 2.76 50 2.77 33 2.78 53 2.79 55 2.79 49 2.79 34 2.80 52 0.662 0.161 0.237- 49 2.76 54 2.76 59 2.77 56 2.77 60 2.77 50 2.77 48 2.80 37 2.80 42 2.82 53 0.161 0.661 0.236- 47 2.77 54 2.78 49 2.78 63 2.78 51 2.79 55 2.79 62 2.79 34 2.80 43 2.80 54 0.911 0.912 0.237- 52 2.76 56 2.77 59 2.77 55 2.78 53 2.78 63 2.78 48 2.80 47 2.81 40 2.81 55 0.909 0.662 0.235- 64 2.75 56 2.76 58 2.77 36 2.77 40 2.77 54 2.78 53 2.79 51 2.79 34 2.80 56 0.661 0.912 0.237- 55 2.76 50 2.76 61 2.77 52 2.77 54 2.77 64 2.77 37 2.80 38 2.80 40 2.81 57 0.161 0.161 0.237- 51 2.76 63 2.76 61 2.77 59 2.77 50 2.78 58 2.78 46 2.79 39 2.80 35 2.81 58 0.911 0.411 0.237- 60 2.76 51 2.76 59 2.77 64 2.77 55 2.77 57 2.78 44 2.79 35 2.81 36 2.81 59 0.911 0.161 0.237- 60 2.77 52 2.77 57 2.77 58 2.77 54 2.77 63 2.77 48 2.80 46 2.80 44 2.81 60 0.662 0.411 0.237- 58 2.76 59 2.77 52 2.77 64 2.77 49 2.78 62 2.78 44 2.80 42 2.80 41 2.81 61 0.411 0.912 0.237- 62 2.76 50 2.76 57 2.77 56 2.77 63 2.77 64 2.77 38 2.80 39 2.80 45 2.81 62 0.412 0.663 0.235- 66 2.19 61 2.76 64 2.76 63 2.77 41 2.77 45 2.78 60 2.78 43 2.79 53 2.79 49 2.80 63 0.162 0.912 0.237- 57 2.76 62 2.77 61 2.77 59 2.77 54 2.78 53 2.78 47 2.80 46 2.80 45 2.81 64 0.661 0.662 0.237- 55 2.75 62 2.76 58 2.77 56 2.77 60 2.77 61 2.77 38 2.80 36 2.81 41 2.81 65 0.546 0.394 0.333- 71 1.19 69 1.31 73 1.87 66 1.88 66 0.464 0.568 0.304- 69 1.00 65 1.88 62 2.19 67 0.245 0.510 0.331- 70 0.98 68 1.56 68 0.100 0.645 0.330- 70 0.97 67 1.56 69 0.437 0.518 0.326- 66 1.00 65 1.31 70 0.151 0.552 0.318- 68 0.97 67 0.98 71 0.596 0.342 0.369- 65 1.19 72 0.348 0.457 0.398- 73 0.469 0.474 0.390- 65 1.87 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 11.086898920 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000 5.543449100 9.601536330 0.000000000 0.000000000 0.104149999 0.000000000 0.000000000 0.000000000 29.052412150 0.000000000 0.000000000 0.034420550 length of vectors 11.086898920 11.086898927 29.052412150 0.104149999 0.104149999 0.034420550 position of ions in fractional coordinates (direct lattice) 0.660872540 0.662959700 0.000623320 0.411078530 0.913017080 0.000549990 0.410997290 0.663078580 0.000579820 0.160841090 0.913043630 0.000869220 0.910862440 0.412890130 0.000672670 0.911149660 0.162716800 0.001041730 0.661068220 0.412868670 0.000694630 0.161001410 0.163032200 0.000669930 0.910942980 0.912991190 0.001066360 0.910672450 0.663136740 0.000549810 0.660849300 0.912958220 0.000802110 0.160900030 0.663050680 0.000505130 0.661054440 0.162744170 0.000881580 0.411152910 0.412816280 0.000624440 0.411087080 0.162768380 0.000804890 0.160981800 0.412857660 0.000460070 0.744460170 0.745794500 0.079712120 0.744715430 0.495486680 0.079670540 0.494474320 0.746128310 0.079562460 0.994527250 0.495761530 0.079381170 0.494570620 0.995794780 0.079925470 0.244694480 0.245911870 0.079698870 0.244521280 0.996275460 0.079600010 0.994957090 0.245566990 0.079872650 0.494514030 0.495783430 0.079499610 0.244370050 0.745785340 0.079609520 0.244455550 0.495683490 0.079305910 0.994636700 0.745597510 0.079730090 0.744871070 0.245398470 0.079874560 0.744488990 0.995714680 0.080045220 0.494600300 0.245664960 0.079795180 0.994936880 0.995106390 0.080327840 0.328319240 0.328204980 0.157170460 0.077811570 0.578327570 0.156733760 0.077797750 0.328286470 0.157309250 0.827899820 0.578124830 0.157149600 0.578150880 0.078751110 0.157778880 0.578033670 0.828671600 0.157556450 0.327855220 0.078912320 0.157597120 0.827730250 0.829170030 0.157498280 0.578557670 0.578327440 0.157044400 0.579012100 0.328213440 0.157218370 0.327968410 0.578571610 0.156780170 0.828564600 0.327823050 0.157542850 0.327386590 0.830026650 0.156952020 0.077910530 0.078545140 0.157755910 0.078432230 0.827871200 0.158020100 0.828333240 0.078347650 0.157932050 0.412488030 0.409857290 0.235198540 0.411759120 0.160717000 0.236830310 0.160634730 0.409859470 0.235267420 0.661766170 0.161218090 0.237013370 0.161355420 0.660823180 0.235889230 0.910888030 0.911690130 0.237131350 0.909291410 0.662154710 0.235442620 0.661008600 0.911854130 0.236910220 0.161268810 0.160800190 0.236815780 0.910776680 0.411296420 0.236579350 0.911304000 0.161335560 0.237053110 0.662153960 0.411135660 0.236563830 0.411317630 0.911939080 0.236660790 0.412039560 0.663057080 0.235017620 0.161549590 0.911832740 0.236839150 0.661353480 0.661649660 0.236590330 0.546341030 0.394339340 0.333208070 0.463824130 0.567864820 0.303508910 0.245051070 0.509852800 0.330602880 0.100319420 0.645290320 0.330460930 0.436720420 0.517539940 0.325953210 0.151089390 0.551858600 0.317519900 0.595725930 0.342297490 0.369131100 0.347930920 0.457223190 0.398294300 0.469136420 0.474273000 0.390252510 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) 0.030065516 -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 0.970587 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 11.086898920 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000 5.543449100 9.601536330 0.000000000 0.000000000 0.104149999 0.000000000 0.000000000 0.000000000 29.052412150 0.000000000 0.000000000 0.034420550 length of vectors 11.086898920 11.086898927 29.052412150 0.104149999 0.104149999 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) 0.66087254 0.66295970 0.00062332 0.41107853 0.91301708 0.00054999 0.41099729 0.66307858 0.00057982 0.16084109 0.91304363 0.00086922 0.91086244 0.41289013 0.00067267 0.91114966 0.16271680 0.00104173 0.66106822 0.41286867 0.00069463 0.16100141 0.16303220 0.00066993 0.91094298 0.91299119 0.00106636 0.91067245 0.66313674 0.00054981 0.66084930 0.91295822 0.00080211 0.16090003 0.66305068 0.00050513 0.66105444 0.16274417 0.00088158 0.41115291 0.41281628 0.00062444 0.41108708 0.16276838 0.00080489 0.16098180 0.41285766 0.00046007 0.74446017 0.74579450 0.07971212 0.74471543 0.49548668 0.07967054 0.49447432 0.74612831 0.07956246 0.99452725 0.49576153 0.07938117 0.49457062 0.99579478 0.07992547 0.24469448 0.24591187 0.07969887 0.24452128 0.99627546 0.07960001 0.99495709 0.24556699 0.07987265 0.49451403 0.49578343 0.07949961 0.24437005 0.74578534 0.07960952 0.24445555 0.49568349 0.07930591 0.99463670 0.74559751 0.07973009 0.74487107 0.24539847 0.07987456 0.74448899 0.99571468 0.08004522 0.49460030 0.24566496 0.07979518 0.99493688 0.99510639 0.08032784 0.32831924 0.32820498 0.15717046 0.07781157 0.57832757 0.15673376 0.07779775 0.32828647 0.15730925 0.82789982 0.57812483 0.15714960 0.57815088 0.07875111 0.15777888 0.57803367 0.82867160 0.15755645 0.32785522 0.07891232 0.15759712 0.82773025 0.82917003 0.15749828 0.57855767 0.57832744 0.15704440 0.57901210 0.32821344 0.15721837 0.32796841 0.57857161 0.15678017 0.82856460 0.32782305 0.15754285 0.32738659 0.83002665 0.15695202 0.07791053 0.07854514 0.15775591 0.07843223 0.82787120 0.15802010 0.82833324 0.07834765 0.15793205 0.41248803 0.40985729 0.23519854 0.41175912 0.16071700 0.23683031 0.16063473 0.40985947 0.23526742 0.66176617 0.16121809 0.23701337 0.16135542 0.66082318 0.23588923 0.91088803 0.91169013 0.23713135 0.90929141 0.66215471 0.23544262 0.66100860 0.91185413 0.23691022 0.16126881 0.16080019 0.23681578 0.91077668 0.41129642 0.23657935 0.91130400 0.16133556 0.23705311 0.66215396 0.41113566 0.23656383 0.41131763 0.91193908 0.23666079 0.41203956 0.66305708 0.23501762 0.16154959 0.91183274 0.23683915 0.66135348 0.66164966 0.23659033 0.54634103 0.39433934 0.33320807 0.46382413 0.56786482 0.30350891 0.24505107 0.50985280 0.33060288 0.10031942 0.64529032 0.33046093 0.43672042 0.51753994 0.32595321 0.15108939 0.55185860 0.31751990 0.59572593 0.34229749 0.36913110 0.34793092 0.45722319 0.39829430 0.46913642 0.47427300 0.39025251 position of ions in cartesian coordinates (Angst): 11.00211040 6.36543164 0.01810895 9.61884982 8.76636666 0.01597854 8.23242777 6.36657308 0.01684517 6.84463980 8.76662158 0.02525294 12.38747522 3.96437958 0.01954269 11.00383648 1.56233127 0.03026477 9.61791299 3.96417353 0.02018068 2.68876706 1.56535959 0.01946308 15.16065293 8.76611808 0.03098033 13.77259817 6.36713150 0.01597331 12.38770681 8.76580152 0.02330323 5.45947006 6.36630519 0.01467524 8.23120778 1.56259406 0.02561203 6.84683679 3.96367051 0.01814149 5.45997913 1.56282651 0.02338400 4.07344437 3.96406782 0.01336614 12.38802850 7.16077299 2.31582936 11.00328989 4.75743336 2.31462136 9.61831111 7.16397808 2.31148138 13.77445190 4.76007234 2.30621447 11.00339215 9.56115976 2.32202770 4.07610290 2.36113175 2.31544442 8.23378502 9.56577502 2.31257230 12.39227680 2.35782038 2.32049315 8.23097727 4.76028261 2.30965544 6.84352912 7.16068504 2.31284859 5.45805017 4.75932304 2.30402798 15.16061840 7.15888158 2.31635144 9.61866419 2.35620233 2.32054864 13.77376783 9.56039067 2.32550672 6.84541473 2.35876104 2.31824246 16.54708624 9.55455016 2.33371751 5.45942983 3.15127204 4.56618098 4.06861846 5.55283317 4.55349379 2.68237513 3.15205447 4.57021317 12.38364719 5.55088656 4.56557495 6.84645314 0.75613164 4.58385705 11.00229971 7.95652047 4.57739492 4.07234411 0.75767951 4.57857648 13.77342347 7.96130617 4.57570494 9.62033913 5.55283193 4.56251863 8.23888312 3.15135327 4.56757288 6.84343488 5.55517633 4.55484212 11.00348236 3.14760492 4.57699981 8.23091252 7.96953103 4.55983477 1.29919716 0.75415402 4.58318972 5.45883206 7.94883540 4.59086507 9.61796311 0.75225781 4.58830701 6.84523612 3.93525966 6.83308492 5.45605825 1.54313011 6.88049178 4.05297612 3.93528059 6.83508605 8.23063891 1.54794135 6.88581011 5.45217089 6.34491777 6.85315113 15.15283135 8.75362590 6.88923771 13.75184288 6.35770250 6.84017603 12.38335249 8.75520056 6.88281335 2.67935866 1.54392887 6.88006964 12.37768976 3.94907752 6.87320078 10.99789080 1.54906924 6.88696465 9.62034363 3.94753398 6.87274989 9.61552486 8.75601621 6.87556681 8.24386413 6.36636664 6.82782876 6.84578236 8.75499518 6.88074860 11.00018040 6.35285325 6.87351978 8.24322783 3.78626350 9.68049818 8.29030097 5.45237470 8.81766594 5.54319949 4.89537018 9.60481113 4.68936531 6.19577845 9.60068714 7.71083147 4.96917854 9.46972700 4.73431285 5.29869040 9.22471900 8.50226188 3.28658179 10.72414885 6.39206842 4.39004507 11.57141016 7.83037630 4.55374944 11.33777676 -------------------------------------------------------------------------------------------------------- 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 4617 (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) : 0.4227245E+04 (-0.2538491E+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 237, dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem Tr[quadrupol] -14397.251058 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006160 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65847309 Ewald energy TEWEN = 353745.42908714 -Hartree energ DENC = -404235.31730043 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.92839575 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00060451 eigenvalues EBANDS = 2475.74310793 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4227.24492499 eV energy without entropy = 4227.24432048 energy(sigma->0) = 4227.24472349 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10984 total energy-change (2. order) :-0.4329830E+04 (-0.3923912E+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 237, dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem Tr[quadrupol] -14397.251058 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006160 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65847309 Ewald energy TEWEN = 353745.42908714 -Hartree energ DENC = -404235.31730043 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.92839575 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00035212 eigenvalues EBANDS = -1854.08564037 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -102.58477994 eV energy without entropy = -102.58442782 energy(sigma->0) = -102.58466257 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10232 total energy-change (2. order) :-0.3229559E+03 (-0.3023742E+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 237, dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem Tr[quadrupol] -14397.251058 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006160 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65847309 Ewald energy TEWEN = 353745.42908714 -Hartree energ DENC = -404235.31730043 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.92839575 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00508769 eigenvalues EBANDS = -2177.04699091 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -425.54069068 eV energy without entropy = -425.54577836 energy(sigma->0) = -425.54238657 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10896 total energy-change (2. order) :-0.8621556E+01 (-0.8486028E+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 237, dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem Tr[quadrupol] -14397.251058 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006160 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65847309 Ewald energy TEWEN = 353745.42908714 -Hartree energ DENC = -404235.31730043 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.92839575 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00537892 eigenvalues EBANDS = -2185.66883822 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.16224675 eV energy without entropy = -434.16762567 energy(sigma->0) = -434.16403972 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11008 total energy-change (2. order) :-0.2942950E+00 (-0.2935115E+00) number of electron 674.0000009 magnetization 69.8563705 augmentation part 188.3941641 magnetization 53.8385539 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem Tr[quadrupol] -14397.251058 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006160 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98669E+01 rms(broyden)= 0.98665E+01 rms(prec ) = 0.99406E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65847309 Ewald energy TEWEN = 353745.42908714 -Hartree energ DENC = -404235.31730043 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.92839575 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00564641 eigenvalues EBANDS = -2185.96340071 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.45654175 eV energy without entropy = -434.46218816 energy(sigma->0) = -434.45842389 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9704 total energy-change (2. order) : 0.5063555E+02 (-0.1117946E+02) number of electron 674.0000010 magnetization 67.0552567 augmentation part 199.1533507 magnetization 49.7205796 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.624280 electrons x Angstroem Tr[quadrupol] -14385.357875 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011401 eV added-field ion interaction 5.362046 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71064E+01 rms(broyden)= 0.71060E+01 rms(prec ) = 0.75641E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9301 0.9301 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.00295842 Ewald energy TEWEN = 353745.42908714 -Hartree energ DENC = -403430.70460906 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.36838628 PAW double counting = 51991.62244636 -50283.33123388 entropy T*S EENTRO = 0.01477054 eigenvalues EBANDS = -2861.17342864 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.82098953 eV energy without entropy = -383.83576007 energy(sigma->0) = -383.82591304 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11128 total energy-change (2. order) :-0.3665403E+03 (-0.3829836E+02) number of electron 674.0000009 magnetization 65.5073190 augmentation part 182.7736907 magnetization 48.6132144 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -5.919140 electrons x Angstroem Tr[quadrupol] -14402.317043 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.024980 eV added-field ion interaction -103.821712 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15319E+02 rms(broyden)= 0.15319E+02 rms(prec ) = 0.19815E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6063 1.0776 0.1350 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.80562194 Ewald energy TEWEN = 353745.42908714 -Hartree energ DENC = -404191.10273285 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.91999428 PAW double counting = 55994.56169716 -54321.30635995 entropy T*S EENTRO = -0.00560739 eigenvalues EBANDS = -2312.61363875 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -750.36130510 eV energy without entropy = -750.35569771 energy(sigma->0) = -750.35943597 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9987 total energy-change (2. order) : 0.2600615E+03 (-0.9373229E+01) number of electron 674.0000010 magnetization 62.7620255 augmentation part 196.0278174 magnetization 50.8012011 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 1.697806 electrons x Angstroem Tr[quadrupol] -14400.733133 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.084328 eV added-field ion interaction 44.976285 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89341E+01 rms(broyden)= 0.89338E+01 rms(prec ) = 0.10020E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6311 1.4005 0.3238 0.1689 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1398.54427038 Ewald energy TEWEN = 353745.42908714 -Hartree energ DENC = -403973.78278814 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.29956466 PAW double counting = 58001.51736021 -56352.13147351 entropy T*S EENTRO = -0.00790122 eigenvalues EBANDS = -2396.11855834 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -490.29980550 eV energy without entropy = -490.29190428 energy(sigma->0) = -490.29717176 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10231 total energy-change (2. order) : 0.5269164E+02 (-0.6842667E+01) number of electron 674.0000010 magnetization 60.7847456 augmentation part 199.6420849 magnetization 49.9530217 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -1.021631 electrons x Angstroem Tr[quadrupol] -14381.795579 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.030534 eV added-field ion interaction -20.967547 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65403E+01 rms(broyden)= 0.65401E+01 rms(prec ) = 0.89200E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6839 1.6401 0.6142 0.3594 0.1220 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.65423202 Ewald energy TEWEN = 353745.42908714 -Hartree energ DENC = -403372.09658235 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.80408074 PAW double counting = 60554.77090632 -58933.18621349 entropy T*S EENTRO = -0.01285863 eigenvalues EBANDS = -2855.92145336 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -437.60816830 eV energy without entropy = -437.59530967 energy(sigma->0) = -437.60388209 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10228 total energy-change (2. order) : 0.6529938E+02 (-0.3052710E+01) number of electron 674.0000010 magnetization 58.7453936 augmentation part 199.8125144 magnetization 42.3971644 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -1.001806 electrons x Angstroem Tr[quadrupol] -14407.284033 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.029361 eV added-field ion interaction -26.538666 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23031E+01 rms(broyden)= 0.23025E+01 rms(prec ) = 0.25275E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7006 1.8622 0.5957 0.5957 0.3270 0.1224 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.08428672 Ewald energy TEWEN = 353745.42908714 -Hartree energ DENC = -403984.54802991 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.54501308 PAW double counting = 60628.79423618 -59002.05334610 entropy T*S EENTRO = -0.01962190 eigenvalues EBANDS = -2178.49104789 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.30878937 eV energy without entropy = -372.28916747 energy(sigma->0) = -372.30224873 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10240 total energy-change (2. order) :-0.1289586E+01 (-0.1756315E+01) number of electron 674.0000010 magnetization 57.2663187 augmentation part 201.2220514 magnetization 41.9033238 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.379234 electrons x Angstroem Tr[quadrupol] -14400.552822 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004207 eV added-field ion interaction -13.440688 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26088E+01 rms(broyden)= 0.26084E+01 rms(prec ) = 0.27555E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6755 2.0411 0.6377 0.4817 0.4817 0.1227 0.2881 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.20741839 Ewald energy TEWEN = 353745.42908714 -Hartree energ DENC = -403798.35462876 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.91031950 PAW double counting = 61237.24417821 -59615.36301160 entropy T*S EENTRO = -0.00469638 eigenvalues EBANDS = -2373.61767486 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.59837506 eV energy without entropy = -373.59367868 energy(sigma->0) = -373.59680960 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10186 total energy-change (2. order) :-0.7745168E-01 (-0.4770505E+00) number of electron 674.0000010 magnetization 55.3793404 augmentation part 201.2740830 magnetization 37.7483030 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.235284 electrons x Angstroem Tr[quadrupol] -14402.165657 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001620 eV added-field ion interaction 4.126885 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23931E+01 rms(broyden)= 0.23930E+01 rms(prec ) = 0.30906E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6767 2.2031 0.7677 0.5380 0.5380 0.1224 0.2840 0.2840 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.77757853 Ewald energy TEWEN = 353745.42908714 -Hartree energ DENC = -403829.27333059 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.49755615 PAW double counting = 61593.24112785 -59973.51915310 entropy T*S EENTRO = -0.00211559 eigenvalues EBANDS = -2358.77721043 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.67582674 eV energy without entropy = -373.67371115 energy(sigma->0) = -373.67512154 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10103 total energy-change (2. order) :-0.1378206E+01 (-0.2767846E+00) number of electron 674.0000010 magnetization 53.7899867 augmentation part 200.8301766 magnetization 37.9658811 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.153310 electrons x Angstroem Tr[quadrupol] -14400.017564 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000688 eV added-field ion interaction 4.061322 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13993E+01 rms(broyden)= 0.13992E+01 rms(prec ) = 0.14866E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6725 2.1424 0.6951 0.6951 0.5895 0.5895 0.1225 0.2731 0.2731 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.71294734 Ewald energy TEWEN = 353745.42908714 -Hartree energ DENC = -403825.47489384 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.93959860 PAW double counting = 62084.01604991 -60468.32262075 entropy T*S EENTRO = -0.00624814 eigenvalues EBANDS = -2356.29858618 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.05403260 eV energy without entropy = -375.04778446 energy(sigma->0) = -375.05194989 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10208 total energy-change (2. order) :-0.5371137E+01 (-0.1554515E+00) number of electron 674.0000010 magnetization 52.5317465 augmentation part 200.6523138 magnetization 36.8933978 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.018133 electrons x Angstroem Tr[quadrupol] -14398.505149 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000010 eV added-field ion interaction -0.480369 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16267E+01 rms(broyden)= 0.16266E+01 rms(prec ) = 0.19736E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6479 2.0316 0.9295 0.9295 0.5057 0.5057 0.1225 0.2716 0.2674 0.2674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.17193521 Ewald energy TEWEN = 353745.42908714 -Hartree energ DENC = -403809.61495187 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.07918713 PAW double counting = 62009.36365193 -60391.78277370 entropy T*S EENTRO = -0.00980484 eigenvalues EBANDS = -2372.01213429 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.42516998 eV energy without entropy = -380.41536515 energy(sigma->0) = -380.42190171 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10201 total energy-change (2. order) :-0.2027547E+01 (-0.9045702E-01) number of electron 674.0000010 magnetization 49.9643845 augmentation part 200.5084642 magnetization 34.0624466 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.074683 electrons x Angstroem Tr[quadrupol] -14398.571713 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000163 eV added-field ion interaction -1.532762 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14065E+01 rms(broyden)= 0.14064E+01 rms(prec ) = 0.17814E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6719 1.9026 1.2005 1.2005 0.4671 0.4671 0.5190 0.1225 0.3127 0.3127 0.2143 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.11938808 Ewald energy TEWEN = 353745.42908714 -Hartree energ DENC = -403821.15026515 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.19434492 PAW double counting = 61819.64666299 -60199.04043022 entropy T*S EENTRO = -0.00799298 eigenvalues EBANDS = -2363.59414506 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.45271698 eV energy without entropy = -382.44472400 energy(sigma->0) = -382.45005266 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11367 total energy-change (2. order) :-0.5755272E+01 (-0.1998892E+00) number of electron 674.0000010 magnetization 47.2858979 augmentation part 200.1913186 magnetization 31.8592480 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.058901 electrons x Angstroem Tr[quadrupol] -14398.888518 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000101 eV added-field ion interaction 1.033128 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12202E+01 rms(broyden)= 0.12202E+01 rms(prec ) = 0.14739E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7170 1.9550 1.9550 1.0688 0.6694 0.5077 0.5077 0.1225 0.3271 0.2840 0.2840 0.2055 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.68533975 Ewald energy TEWEN = 353745.42908714 -Hartree energ DENC = -403846.88919087 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.36860867 PAW double counting = 61777.34618939 -60154.96723843 entropy T*S EENTRO = -0.00561336 eigenvalues EBANDS = -2344.12580457 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.20798897 eV energy without entropy = -388.20237561 energy(sigma->0) = -388.20611785 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11054 total energy-change (2. order) :-0.3689084E+01 (-0.1377243E+00) number of electron 674.0000010 magnetization 45.6330203 augmentation part 200.0593742 magnetization 30.8955187 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.193151 electrons x Angstroem Tr[quadrupol] -14399.471457 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001091 eV added-field ion interaction 9.150726 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74837E+00 rms(broyden)= 0.74833E+00 rms(prec ) = 0.82717E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7098 2.0874 2.0874 0.9871 0.7299 0.5240 0.5240 0.1225 0.3798 0.2880 0.2880 0.2981 0.2012 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.80194805 Ewald energy TEWEN = 353745.42908714 -Hartree energ DENC = -403856.19704746 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.33718863 PAW double counting = 61772.33604958 -60149.41495447 entropy T*S EENTRO = -0.00506727 eigenvalues EBANDS = -2344.13491065 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.89707314 eV energy without entropy = -391.89200587 energy(sigma->0) = -391.89538405 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10217 total energy-change (2. order) :-0.2543381E+01 (-0.3257157E-01) number of electron 674.0000010 magnetization 44.0220282 augmentation part 200.1351850 magnetization 29.7909494 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.222915 electrons x Angstroem Tr[quadrupol] -14399.154624 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001454 eV added-field ion interaction 13.886281 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65908E+00 rms(broyden)= 0.65907E+00 rms(prec ) = 0.71812E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7003 2.1098 2.1098 0.8450 0.8450 0.5603 0.5603 0.4453 0.4453 0.1225 0.3012 0.3012 0.2567 0.2019 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.53714048 Ewald energy TEWEN = 353745.42908714 -Hartree energ DENC = -403840.64021070 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.20759964 PAW double counting = 61760.68236171 -60137.96919552 entropy T*S EENTRO = -0.00672419 eigenvalues EBANDS = -2364.63114551 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.44045364 eV energy without entropy = -394.43372945 energy(sigma->0) = -394.43821224 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10538 total energy-change (2. order) :-0.1628304E+01 (-0.2259439E-01) number of electron 674.0000010 magnetization 39.7677573 augmentation part 200.2259819 magnetization 26.1359205 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.245146 electrons x Angstroem Tr[quadrupol] -14398.724396 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001758 eV added-field ion interaction 15.271149 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63901E+00 rms(broyden)= 0.63901E+00 rms(prec ) = 0.70104E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7457 2.4289 1.9706 1.0918 1.0918 0.6711 0.6711 0.5134 0.5134 0.1225 0.2910 0.2910 0.3136 0.2682 0.2011 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.92170464 Ewald energy TEWEN = 353745.42908714 -Hartree energ DENC = -403825.55462419 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.97822435 PAW double counting = 61750.74079510 -60128.24957959 entropy T*S EENTRO = -0.01330822 eigenvalues EBANDS = -2381.27169004 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.06875749 eV energy without entropy = -396.05544927 energy(sigma->0) = -396.06432142 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12527 total energy-change (2. order) :-0.3773833E+01 (-0.1231324E+00) number of electron 674.0000010 magnetization 36.9528827 augmentation part 200.3476828 magnetization 25.0973227 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.314677 electrons x Angstroem Tr[quadrupol] -14398.242397 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002897 eV added-field ion interaction 18.663655 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64615E+00 rms(broyden)= 0.64614E+00 rms(prec ) = 0.68668E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7443 2.5853 1.9387 1.2597 1.2597 0.6718 0.6718 0.5140 0.5140 0.1225 0.3484 0.2866 0.2866 0.2832 0.2002 0.2218 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.31307138 Ewald energy TEWEN = 353745.42908714 -Hartree energ DENC = -403805.40781081 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.38540661 PAW double counting = 61708.24899839 -60085.74588544 entropy T*S EENTRO = -0.01424000 eigenvalues EBANDS = -2406.00185086 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.84259028 eV energy without entropy = -399.82835028 energy(sigma->0) = -399.83784361 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11638 total energy-change (2. order) :-0.2292885E+01 (-0.5085270E-01) number of electron 674.0000010 magnetization 31.1323255 augmentation part 200.3332881 magnetization 20.2107417 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.337570 electrons x Angstroem Tr[quadrupol] -14398.166524 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003334 eV added-field ion interaction 20.021492 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49134E+00 rms(broyden)= 0.49133E+00 rms(prec ) = 0.50211E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8326 2.9511 2.3845 1.6092 1.6092 0.7370 0.7370 0.5199 0.5199 0.5349 0.1225 0.3469 0.2947 0.2947 0.2617 0.2020 0.1958 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.67047126 Ewald energy TEWEN = 353745.42908714 -Hartree energ DENC = -403799.75585687 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.66068109 PAW double counting = 61665.99529066 -60043.19849362 entropy T*S EENTRO = -0.01592555 eigenvalues EBANDS = -2413.87136299 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.13547556 eV energy without entropy = -402.11955002 energy(sigma->0) = -402.13016705 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13095 total energy-change (2. order) :-0.4865663E+01 (-0.1691314E+00) number of electron 674.0000010 magnetization 25.4937153 augmentation part 200.1662549 magnetization 16.5813435 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.322742 electrons x Angstroem Tr[quadrupol] -14398.466254 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003047 eV added-field ion interaction 17.216123 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43043E+00 rms(broyden)= 0.43041E+00 rms(prec ) = 0.43911E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9115 4.4705 2.4609 1.6269 1.6269 0.7736 0.7736 0.5195 0.5195 0.5177 0.5177 0.1225 0.2943 0.2943 0.3162 0.2647 0.2016 0.1948 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.86538947 Ewald energy TEWEN = 353745.42908714 -Hartree energ DENC = -403802.30088582 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.88484870 PAW double counting = 61513.24918989 -59889.23962809 entropy T*S EENTRO = -0.01434806 eigenvalues EBANDS = -2410.82542527 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.00113873 eV energy without entropy = -406.98679067 energy(sigma->0) = -406.99635604 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13039 total energy-change (2. order) :-0.3304660E+01 (-0.1361075E+00) number of electron 674.0000010 magnetization 23.1362338 augmentation part 200.0399867 magnetization 16.6310915 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.255671 electrons x Angstroem Tr[quadrupol] -14398.901083 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001912 eV added-field ion interaction 11.349881 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49337E+00 rms(broyden)= 0.49335E+00 rms(prec ) = 0.51629E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8897 4.6293 2.5653 1.6446 1.6446 0.7937 0.7937 0.5191 0.5191 0.5337 0.5337 0.1225 0.2941 0.2941 0.3162 0.2657 0.2016 0.1943 0.1486 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.00028197 Ewald energy TEWEN = 353745.42908714 -Hartree energ DENC = -403806.07838793 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.31091129 PAW double counting = 61368.90160246 -59744.08750605 entropy T*S EENTRO = -0.02936281 eigenvalues EBANDS = -2402.70305846 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.30579909 eV energy without entropy = -410.27643627 energy(sigma->0) = -410.29601148 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11284 total energy-change (2. order) :-0.1012937E+01 (-0.2549448E-01) number of electron 674.0000010 magnetization 23.0754112 augmentation part 199.9997736 magnetization 17.7672586 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.174232 electrons x Angstroem Tr[quadrupol] -14399.413579 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000888 eV added-field ion interaction 5.655243 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50301E+00 rms(broyden)= 0.50300E+00 rms(prec ) = 0.52315E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8575 4.6219 2.4428 1.6180 1.6180 0.7881 0.7881 0.3671 0.5193 0.5193 0.5520 0.5520 0.1225 0.3208 0.2942 0.2942 0.2654 0.2141 0.2015 0.1929 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.30666860 Ewald energy TEWEN = 353745.42908714 -Hartree energ DENC = -403811.94823097 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.45170277 PAW double counting = 61310.10983595 -59685.16562731 entropy T*S EENTRO = -0.03061498 eigenvalues EBANDS = -2391.42219057 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.31873608 eV energy without entropy = -411.28812109 energy(sigma->0) = -411.30853108 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10812 total energy-change (2. order) :-0.1500748E+00 (-0.1505339E-02) number of electron 674.0000010 magnetization 23.4583874 augmentation part 200.0000620 magnetization 18.1829282 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.171692 electrons x Angstroem Tr[quadrupol] -14399.400400 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000862 eV added-field ion interaction 5.060533 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50075E+00 rms(broyden)= 0.50075E+00 rms(prec ) = 0.52088E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8262 4.6150 2.4067 1.6138 1.6138 0.5727 0.7894 0.7894 0.5193 0.5193 0.5554 0.5554 0.1225 0.3206 0.2941 0.2941 0.2659 0.2234 0.2016 0.1937 0.0588 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.71198365 Ewald energy TEWEN = 353745.42908714 -Hartree energ DENC = -403812.19294714 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.30313240 PAW double counting = 61308.79069087 -59683.85011327 entropy T*S EENTRO = -0.03076256 eigenvalues EBANDS = -2390.58051528 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.46881088 eV energy without entropy = -411.43804832 energy(sigma->0) = -411.45855669 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10195 total energy-change (2. order) : 0.9190199E-01 (-0.4053846E-03) number of electron 674.0000010 magnetization 27.3465928 augmentation part 200.0075229 magnetization 21.8300194 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.183396 electrons x Angstroem Tr[quadrupol] -14399.234628 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000984 eV added-field ion interaction 4.858316 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48832E+00 rms(broyden)= 0.48832E+00 rms(prec ) = 0.50770E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9088 4.9006 2.4323 2.1976 1.5479 1.5479 0.8312 0.8312 0.5190 0.5190 0.5941 0.5941 0.4261 0.1225 0.3437 0.2943 0.2943 0.2855 0.2644 0.2017 0.1946 0.1420 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.50964522 Ewald energy TEWEN = 353745.42908714 -Hartree energ DENC = -403810.60273359 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.39001559 PAW double counting = 61320.43329303 -59695.52734215 entropy T*S EENTRO = -0.03112976 eigenvalues EBANDS = -2391.92837767 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.37690889 eV energy without entropy = -411.34577913 energy(sigma->0) = -411.36653230 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15703 total energy-change (2. order) : 0.7706469E+00 (-0.2361768E-01) number of electron 674.0000010 magnetization 30.3331227 augmentation part 200.1111878 magnetization 22.3540284 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.277475 electrons x Angstroem Tr[quadrupol] -14398.012043 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002252 eV added-field ion interaction 8.178433 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45369E+00 rms(broyden)= 0.45368E+00 rms(prec ) = 0.48128E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9761 5.5056 3.7614 2.1610 1.5245 1.5245 0.8741 0.8741 0.5192 0.5192 0.5949 0.5949 0.5450 0.1225 0.3644 0.2957 0.2957 0.3195 0.2766 0.2648 0.2016 0.1947 0.1396 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.82849393 Ewald energy TEWEN = 353745.42908714 -Hartree energ DENC = -403792.26741075 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.28249044 PAW double counting = 61419.01932989 -59794.45075796 entropy T*S EENTRO = -0.01430960 eigenvalues EBANDS = -2413.38381836 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.60626196 eV energy without entropy = -410.59195236 energy(sigma->0) = -410.60149209 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15171 total energy-change (2. order) : 0.3920822E+00 (-0.1558739E-01) number of electron 674.0000010 magnetization 36.3484375 augmentation part 200.1591103 magnetization 27.0673379 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.345607 electrons x Angstroem Tr[quadrupol] -14397.090009 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003494 eV added-field ion interaction 10.186583 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52693E+00 rms(broyden)= 0.52692E+00 rms(prec ) = 0.56355E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0861 6.3691 5.6946 2.2528 1.5418 1.5418 0.9595 0.9595 0.5197 0.5197 0.6148 0.6148 0.5079 0.5079 0.1225 0.2951 0.2951 0.3166 0.3166 0.2627 0.2325 0.2015 0.1942 0.1386 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.83540214 Ewald energy TEWEN = 353745.42908714 -Hartree energ DENC = -403776.23073544 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.97460863 PAW double counting = 61465.59518293 -59841.09224274 entropy T*S EENTRO = -0.00970578 eigenvalues EBANDS = -2431.66640991 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.21417974 eV energy without entropy = -410.20447396 energy(sigma->0) = -410.21094448 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16279 total energy-change (2. order) : 0.1293404E+01 (-0.2755048E-01) number of electron 674.0000010 magnetization 29.6006728 augmentation part 200.1758925 magnetization 18.9755117 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.471874 electrons x Angstroem Tr[quadrupol] -14395.292809 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006514 eV added-field ion interaction 13.908231 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78849E+00 rms(broyden)= 0.78848E+00 rms(prec ) = 0.83941E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9825 7.0998 2.7107 2.2734 1.5925 1.5925 0.6970 0.9359 0.9359 0.5196 0.5196 0.6175 0.6175 0.5595 0.5013 0.1225 0.2949 0.2949 0.3279 0.3279 0.2632 0.2416 0.2016 0.1943 0.1387 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.55403016 Ewald energy TEWEN = 353745.42908714 -Hartree energ DENC = -403748.77936889 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.84609698 PAW double counting = 61553.12610032 -59928.56354563 entropy T*S EENTRO = 0.00188479 eigenvalues EBANDS = -2463.48569397 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.92077578 eV energy without entropy = -408.92266057 energy(sigma->0) = -408.92140405 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16164 total energy-change (2. order) :-0.1077535E+01 (-0.4271326E-01) number of electron 674.0000010 magnetization 20.8105880 augmentation part 200.1407416 magnetization 11.6384413 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.295682 electrons x Angstroem Tr[quadrupol] -14397.311196 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002558 eV added-field ion interaction 6.950656 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62505E+00 rms(broyden)= 0.62505E+00 rms(prec ) = 0.68506E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0560 9.6066 2.3051 1.5694 1.5694 1.6959 1.6959 0.9612 0.9612 0.5196 0.5196 0.6399 0.5926 0.5926 0.5061 0.1225 0.3370 0.3370 0.2939 0.2939 0.2624 0.2016 0.1944 0.2463 0.2367 0.1387 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.60041141 Ewald energy TEWEN = 353745.42908714 -Hartree energ DENC = -403777.26317313 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.49124459 PAW double counting = 61433.41355088 -59808.74110902 entropy T*S EENTRO = -0.00952361 eigenvalues EBANDS = -2427.86943238 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.99831080 eV energy without entropy = -409.98878719 energy(sigma->0) = -409.99513626 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17174 total energy-change (2. order) :-0.8286523E+00 (-0.9132598E-01) number of electron 674.0000010 magnetization 16.7152935 augmentation part 200.0704622 magnetization 10.8977887 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.012076 electrons x Angstroem Tr[quadrupol] -14400.404889 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000004 eV added-field ion interaction 0.283878 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57897E+00 rms(broyden)= 0.57894E+00 rms(prec ) = 0.63879E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1569 12.1974 1.6946 1.6946 2.2103 1.8330 1.8330 1.0627 1.0627 0.5193 0.5193 0.6283 0.6283 0.5513 0.5513 0.4544 0.1225 0.3704 0.2948 0.2948 0.3175 0.2627 0.2467 0.2016 0.1953 0.1935 0.1387 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.93618739 Ewald energy TEWEN = 353745.42908714 -Hartree energ DENC = -403814.32564157 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.38480675 PAW double counting = 61286.00631833 -59661.40105744 entropy T*S EENTRO = -0.02521339 eigenvalues EBANDS = -2383.78208361 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.82696309 eV energy without entropy = -410.80174969 energy(sigma->0) = -410.81855862 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15766 total energy-change (2. order) :-0.9995983E+00 (-0.2078765E-01) number of electron 674.0000010 magnetization 11.3084473 augmentation part 200.0014177 magnetization 7.4507763 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.167910 electrons x Angstroem Tr[quadrupol] -14402.332010 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000825 eV added-field ion interaction -2.945147 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55364E+00 rms(broyden)= 0.55363E+00 rms(prec ) = 0.58528E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2436 15.0536 2.0082 1.9990 1.9990 1.6259 1.6259 1.1640 1.1640 0.6696 0.6696 0.5191 0.5191 0.5427 0.5427 0.4713 0.4420 0.1225 0.3309 0.2951 0.2951 0.2855 0.2658 0.2449 0.2016 0.1943 0.1855 0.1387 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.70634117 Ewald energy TEWEN = 353745.42908714 -Hartree energ DENC = -403834.85395700 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.14764277 PAW double counting = 61276.61690272 -59652.73230569 entropy T*S EENTRO = -0.02644833 eigenvalues EBANDS = -2359.06445750 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.82656140 eV energy without entropy = -411.80011308 energy(sigma->0) = -411.81774529 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15539 total energy-change (2. order) :-0.1126426E+01 (-0.2026127E-01) number of electron 674.0000010 magnetization 8.1828544 augmentation part 199.9710395 magnetization 6.4863775 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.359689 electrons x Angstroem Tr[quadrupol] -14404.551520 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003785 eV added-field ion interaction -5.235776 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49457E+00 rms(broyden)= 0.49456E+00 rms(prec ) = 0.50741E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2787 16.8635 2.0630 2.0630 1.9273 1.5160 1.5160 1.2043 1.2043 0.7158 0.7158 0.5192 0.5192 0.5194 0.5194 0.5406 0.5406 0.1225 0.3306 0.2947 0.2947 0.2954 0.2954 0.2616 0.2444 0.2016 0.1943 0.1823 0.1387 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.41275266 Ewald energy TEWEN = 353745.42908714 -Hartree energ DENC = -403855.29434286 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.75001593 PAW double counting = 61268.89233800 -59645.95468971 entropy T*S EENTRO = 0.00049287 eigenvalues EBANDS = -2335.13927499 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.95298765 eV energy without entropy = -412.95348052 energy(sigma->0) = -412.95315194 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13289 total energy-change (2. order) :-0.1048603E+01 (-0.4178400E-02) number of electron 674.0000010 magnetization 7.0253329 augmentation part 199.9963484 magnetization 5.9385324 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.396502 electrons x Angstroem Tr[quadrupol] -14404.671136 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004599 eV added-field ion interaction -19.967754 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40503E+00 rms(broyden)= 0.40503E+00 rms(prec ) = 0.42980E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2589 17.3568 2.0968 2.0968 1.9113 1.4576 1.4576 1.1964 1.1964 0.7321 0.7321 0.5193 0.5193 0.5930 0.5049 0.5049 0.5237 0.1225 0.3271 0.3078 0.3078 0.2951 0.2951 0.2581 0.2502 0.2266 0.2016 0.1942 0.1844 0.1387 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.67995966 Ewald energy TEWEN = 353745.42908714 -Hartree energ DENC = -403859.58582434 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.59934120 PAW double counting = 61248.07080825 -59625.40970662 entropy T*S EENTRO = 0.01621867 eigenvalues EBANDS = -2315.75210752 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.00159025 eV energy without entropy = -414.01780892 energy(sigma->0) = -414.00699647 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10714 total energy-change (2. order) :-0.2275698E+00 (-0.7830938E-03) number of electron 674.0000010 magnetization 6.2002844 augmentation part 200.0088956 magnetization 5.2098681 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.389841 electrons x Angstroem Tr[quadrupol] -14404.472397 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004446 eV added-field ion interaction -26.611068 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35196E+00 rms(broyden)= 0.35196E+00 rms(prec ) = 0.38107E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2480 17.7494 2.1652 2.1652 1.8990 1.3986 1.3986 1.1356 1.1356 0.6841 0.6841 0.6223 0.6223 0.6641 0.5195 0.5195 0.4779 0.4209 0.4209 0.1225 0.3302 0.2952 0.2952 0.2710 0.2710 0.2437 0.2016 0.2117 0.1944 0.1387 0.1813 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.03679951 Ewald energy TEWEN = 353745.42908714 -Hartree energ DENC = -403858.63020237 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.32880097 PAW double counting = 61242.85714575 -59620.28830725 entropy T*S EENTRO = 0.01761977 eigenvalues EBANDS = -2309.93073686 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.22916002 eV energy without entropy = -414.24677979 energy(sigma->0) = -414.23503328 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10537 total energy-change (2. order) :-0.1006248E+00 (-0.7508790E-03) number of electron 674.0000010 magnetization 5.0057927 augmentation part 200.0206071 magnetization 4.0704861 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.446172 electrons x Angstroem Tr[quadrupol] -14405.074164 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005824 eV added-field ion interaction -17.144289 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28609E+00 rms(broyden)= 0.28609E+00 rms(prec ) = 0.29520E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3201 19.3570 2.3310 2.3310 1.9292 1.4910 1.4910 1.1315 1.1315 1.1086 1.1086 0.7023 0.6586 0.6586 0.5193 0.5193 0.4989 0.4989 0.4010 0.1225 0.3514 0.2949 0.2949 0.3008 0.2902 0.2626 0.2442 0.2016 0.1943 0.1387 0.1838 0.1746 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.50220024 Ewald energy TEWEN = 353745.42908714 -Hartree energ DENC = -403855.11189425 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.17054769 PAW double counting = 61245.93601489 -59623.49592527 entropy T*S EENTRO = 0.01560085 eigenvalues EBANDS = -2322.72604945 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.32978486 eV energy without entropy = -414.34538571 energy(sigma->0) = -414.33498514 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11780 total energy-change (2. order) :-0.4384985E+00 (-0.1777207E-02) number of electron 674.0000010 magnetization 4.0179447 augmentation part 200.0414574 magnetization 3.2360307 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.445320 electrons x Angstroem Tr[quadrupol] -14405.168314 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005802 eV added-field ion interaction -10.468239 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23912E+00 rms(broyden)= 0.23912E+00 rms(prec ) = 0.25505E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3750 20.9914 2.5148 2.5148 1.8618 1.8618 1.6541 1.1531 1.1531 1.1407 1.1407 0.6908 0.6908 0.5193 0.5193 0.6054 0.6054 0.5273 0.4681 0.1225 0.3589 0.3504 0.2948 0.2948 0.2992 0.2715 0.2629 0.2432 0.2016 0.1943 0.1387 0.1837 0.1723 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.17827326 Ewald energy TEWEN = 353745.42908714 -Hartree energ DENC = -403842.79770935 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.65450669 PAW double counting = 61254.08375970 -59631.82195385 entropy T*S EENTRO = 0.00922815 eigenvalues EBANDS = -2341.45410841 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.76828336 eV energy without entropy = -414.77751151 energy(sigma->0) = -414.77135941 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12025 total energy-change (2. order) :-0.3233093E+00 (-0.1725484E-02) number of electron 674.0000010 magnetization 3.5740867 augmentation part 200.0922008 magnetization 2.9631413 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.372308 electrons x Angstroem Tr[quadrupol] -14404.163628 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004055 eV added-field ion interaction -18.749344 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22740E+00 rms(broyden)= 0.22740E+00 rms(prec ) = 0.27285E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3635 21.2525 2.7771 2.7771 1.8724 1.8724 1.4536 1.1615 1.1615 1.1163 1.1163 0.7143 0.7143 0.6408 0.6408 0.5193 0.5193 0.4737 0.4737 0.3787 0.3787 0.1225 0.2951 0.2951 0.3153 0.2878 0.2668 0.2616 0.2450 0.2016 0.1943 0.1387 0.1838 0.1721 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.89891410 Ewald energy TEWEN = 353745.42908714 -Hartree energ DENC = -403820.96017103 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.19383236 PAW double counting = 61281.05100024 -59659.15957167 entropy T*S EENTRO = 0.00558643 eigenvalues EBANDS = -2354.50090350 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.09159262 eV energy without entropy = -415.09717906 energy(sigma->0) = -415.09345477 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11069 total energy-change (2. order) : 0.2722335E-01 (-0.9201660E-03) number of electron 674.0000010 magnetization 3.2670349 augmentation part 200.1176548 magnetization 2.7396541 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.349583 electrons x Angstroem Tr[quadrupol] -14403.581141 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003575 eV added-field ion interaction -19.690953 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14711E+00 rms(broyden)= 0.14711E+00 rms(prec ) = 0.16356E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3755 21.9009 2.8323 2.8323 1.9115 1.9115 1.6847 1.1724 1.1724 1.0714 1.0714 0.7804 0.7804 0.6872 0.6872 0.5193 0.5193 0.5421 0.5421 0.4594 0.1225 0.3794 0.3520 0.2950 0.2950 0.2977 0.2977 0.2626 0.2544 0.2426 0.2016 0.1943 0.1387 0.1837 0.1717 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.95778552 Ewald energy TEWEN = 353745.42908714 -Hartree energ DENC = -403805.73978967 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.09592817 PAW double counting = 61307.79302529 -59686.20129521 entropy T*S EENTRO = 0.00361894 eigenvalues EBANDS = -2368.35336276 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.06436927 eV energy without entropy = -415.06798821 energy(sigma->0) = -415.06557558 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10804 total energy-change (2. order) :-0.3215105E+00 (-0.5469635E-03) number of electron 674.0000010 magnetization 2.8616816 augmentation part 200.1279512 magnetization 2.3701781 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.325094 electrons x Angstroem Tr[quadrupol] -14402.917338 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003092 eV added-field ion interaction -20.251482 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11499E+00 rms(broyden)= 0.11498E+00 rms(prec ) = 0.11905E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3775 22.4726 2.9097 2.9097 1.9570 1.8666 1.8666 1.1834 1.1834 1.0444 1.0444 0.8531 0.8531 0.6786 0.6786 0.5193 0.5193 0.5354 0.5354 0.5307 0.1225 0.3794 0.3794 0.2950 0.2950 0.3387 0.3215 0.2910 0.2641 0.2492 0.2442 0.2016 0.1943 0.1387 0.1837 0.1717 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.39773987 Ewald energy TEWEN = 353745.42908714 -Hartree energ DENC = -403790.17507283 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.71378383 PAW double counting = 61312.18447455 -59690.56663119 entropy T*S EENTRO = 0.00290113 eigenvalues EBANDS = -2383.32279559 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.38587979 eV energy without entropy = -415.38878091 energy(sigma->0) = -415.38684683 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10517 total energy-change (2. order) :-0.1518528E+00 (-0.2711794E-03) number of electron 674.0000010 magnetization 2.2013963 augmentation part 200.1342130 magnetization 1.7738435 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.307457 electrons x Angstroem Tr[quadrupol] -14402.614537 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002765 eV added-field ion interaction -19.152755 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10208E+00 rms(broyden)= 0.10208E+00 rms(prec ) = 0.10706E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3838 22.9759 3.1179 3.1179 2.1605 1.8078 1.8078 1.1926 1.1926 0.9529 0.9529 0.9906 0.9906 0.5193 0.5193 0.6505 0.6505 0.6400 0.6400 0.5345 0.4239 0.4239 0.1225 0.3593 0.2950 0.2950 0.3154 0.2930 0.2636 0.2563 0.2441 0.1387 0.2016 0.1943 0.2199 0.1837 0.1717 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.49679261 Ewald energy TEWEN = 353745.42908714 -Hartree energ DENC = -403780.69336795 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.53219135 PAW double counting = 61308.64713642 -59686.96549220 entropy T*S EENTRO = 0.00172597 eigenvalues EBANDS = -2393.93643925 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.53773261 eV energy without entropy = -415.53945858 energy(sigma->0) = -415.53830794 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11319 total energy-change (2. order) :-0.6343165E-01 (-0.4448139E-03) number of electron 674.0000010 magnetization 1.3476005 augmentation part 200.1433814 magnetization 1.0395395 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.274616 electrons x Angstroem Tr[quadrupol] -14402.144703 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002206 eV added-field ion interaction -17.106954 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86617E-01 rms(broyden)= 0.86616E-01 rms(prec ) = 0.94020E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3857 23.3276 3.3647 3.3647 2.2540 1.7774 1.7774 1.1951 1.1951 1.0456 1.0456 0.8983 0.8768 0.8768 0.6908 0.6577 0.6577 0.5193 0.5193 0.4938 0.4938 0.3910 0.3910 0.1225 0.2950 0.2950 0.3271 0.2948 0.2948 0.2640 0.2504 0.2431 0.1387 0.2016 0.1943 0.1838 0.1718 0.1804 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.54315345 Ewald energy TEWEN = 353745.42908714 -Hartree energ DENC = -403765.84131590 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.41859062 PAW double counting = 61308.32244843 -59686.60386630 entropy T*S EENTRO = 0.00013512 eigenvalues EBANDS = -2410.82003013 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.60116427 eV energy without entropy = -415.60129938 energy(sigma->0) = -415.60120930 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12152 total energy-change (2. order) :-0.6090814E-01 (-0.7968894E-03) number of electron 674.0000010 magnetization 0.7167768 augmentation part 200.1573715 magnetization 0.5704872 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.226254 electrons x Angstroem Tr[quadrupol] -14401.437439 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001498 eV added-field ion interaction -12.744187 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52562E-01 rms(broyden)= 0.52559E-01 rms(prec ) = 0.57026E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4036 23.7389 3.6258 3.6258 2.4296 1.7738 1.7738 1.1935 1.1935 1.1853 1.1853 1.0545 0.8920 0.8920 0.7081 0.6723 0.6723 0.5193 0.5193 0.5453 0.5453 0.4127 0.4127 0.1225 0.3569 0.2950 0.2950 0.3150 0.2929 0.2775 0.2638 0.2454 0.2437 0.2016 0.1943 0.1387 0.1837 0.1718 0.1690 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.90662877 Ewald energy TEWEN = 353745.42908714 -Hartree energ DENC = -403742.69464907 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.28200703 PAW double counting = 61315.72867827 -59694.02112665 entropy T*S EENTRO = -0.00160956 eigenvalues EBANDS = -2438.24172164 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.66207241 eV energy without entropy = -415.66046284 energy(sigma->0) = -415.66153588 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12435 total energy-change (2. order) :-0.1008400E+00 (-0.9364626E-03) number of electron 674.0000010 magnetization 0.3170493 augmentation part 200.1727229 magnetization 0.2857445 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.159750 electrons x Angstroem Tr[quadrupol] -14400.341298 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000747 eV added-field ion interaction -8.044987 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43216E-01 rms(broyden)= 0.43211E-01 rms(prec ) = 0.45268E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4073 24.1368 3.5829 3.5829 2.8579 1.7725 1.7725 1.1925 1.1925 1.2520 1.2520 1.1185 0.9291 0.9291 0.7414 0.6883 0.6883 0.5193 0.5193 0.5728 0.5728 0.4776 0.3961 0.3961 0.1225 0.3412 0.2950 0.2950 0.3125 0.2982 0.2674 0.2645 0.2437 0.2437 0.2016 0.1943 0.1387 0.1837 0.1718 0.1687 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.60657995 Ewald energy TEWEN = 353745.42908714 -Hartree energ DENC = -403712.11802616 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.10777840 PAW double counting = 61330.97467479 -59709.28295783 entropy T*S EENTRO = -0.00189101 eigenvalues EBANDS = -2473.42879098 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.76291239 eV energy without entropy = -415.76102139 energy(sigma->0) = -415.76228206 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12165 total energy-change (2. order) :-0.5603587E-01 (-0.8225252E-03) number of electron 674.0000010 magnetization 0.1890997 augmentation part 200.1898615 magnetization 0.2136586 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.094924 electrons x Angstroem Tr[quadrupol] -14399.195361 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000264 eV added-field ion interaction -4.213905 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40642E-01 rms(broyden)= 0.40638E-01 rms(prec ) = 0.41854E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4181 24.4283 4.9273 2.8119 2.8119 1.7684 1.6987 1.6987 1.1923 1.1923 1.1396 1.1396 1.0030 1.0030 0.7296 0.7296 0.6973 0.6973 0.5193 0.5193 0.5485 0.5485 0.4188 0.4188 0.1225 0.3684 0.3319 0.2950 0.2950 0.2975 0.2975 0.2667 0.2633 0.2449 0.2424 0.2016 0.1943 0.1387 0.1837 0.1718 0.1685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.43814506 Ewald energy TEWEN = 353745.42908714 -Hartree energ DENC = -403682.91122226 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.99627070 PAW double counting = 61342.22643342 -59720.53049178 entropy T*S EENTRO = -0.00140537 eigenvalues EBANDS = -2506.41639846 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.81894826 eV energy without entropy = -415.81754289 energy(sigma->0) = -415.81847980 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11825 total energy-change (2. order) :-0.6164211E-01 (-0.6180959E-03) number of electron 674.0000010 magnetization 0.1902851 augmentation part 200.2038194 magnetization 0.2106975 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.047885 electrons x Angstroem Tr[quadrupol] -14398.229621 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000067 eV added-field ion interaction -1.840010 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43989E-01 rms(broyden)= 0.43987E-01 rms(prec ) = 0.47210E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4347 24.5121 5.9186 2.8033 2.8033 2.2638 1.6653 1.6653 1.1924 1.1924 1.0582 1.0582 1.0408 1.0408 0.8693 0.8693 0.5193 0.5193 0.6461 0.6461 0.5626 0.5626 0.5379 0.4328 0.4000 0.1225 0.3556 0.2950 0.2950 0.3200 0.2936 0.2936 0.2639 0.2599 0.2440 0.2427 0.2016 0.1943 0.1387 0.1837 0.1718 0.1685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.81223645 Ewald energy TEWEN = 353745.42908714 -Hartree energ DENC = -403660.96655021 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.89901026 PAW double counting = 61352.46516108 -59730.82136853 entropy T*S EENTRO = -0.00149335 eigenvalues EBANDS = -2530.64730652 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.88059037 eV energy without entropy = -415.87909702 energy(sigma->0) = -415.88009259 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11418 total energy-change (2. order) :-0.4697065E-01 (-0.3623812E-03) number of electron 674.0000010 magnetization 0.0900345 augmentation part 200.2069703 magnetization 0.0892719 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.024411 electrons x Angstroem Tr[quadrupol] -14397.677487 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000017 eV added-field ion interaction -0.792329 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44309E-01 rms(broyden)= 0.44308E-01 rms(prec ) = 0.49278E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4651 24.6221 7.3425 3.0426 3.0426 2.1420 1.6964 1.6964 1.1924 1.1924 1.1252 1.1252 0.9932 0.9932 0.9767 0.9767 0.6721 0.6721 0.5193 0.5193 0.6872 0.5578 0.5578 0.4271 0.3886 0.3886 0.1225 0.3333 0.2950 0.2950 0.3082 0.2967 0.2743 0.2633 0.2506 0.2452 0.2414 0.1387 0.2016 0.1943 0.1837 0.1718 0.1685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.85996745 Ewald energy TEWEN = 353745.42908714 -Hartree energ DENC = -403649.56026935 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.84269438 PAW double counting = 61356.08141626 -59734.46032296 entropy T*S EENTRO = -0.00153093 eigenvalues EBANDS = -2543.06923633 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.92756102 eV energy without entropy = -415.92603009 energy(sigma->0) = -415.92705071 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11596 total energy-change (2. order) :-0.6522328E-01 (-0.3686444E-03) number of electron 674.0000010 magnetization -0.0665818 augmentation part 200.2039444 magnetization -0.0612124 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.013888 electrons x Angstroem Tr[quadrupol] -14397.265244 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000006 eV added-field ion interaction -0.948013 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28307E-01 rms(broyden)= 0.28307E-01 rms(prec ) = 0.30052E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4825 24.7940 8.2520 3.2106 3.2106 2.1108 1.7005 1.7005 1.1925 1.1925 1.1531 1.1531 1.1420 0.9528 0.9528 0.9196 0.8053 0.5193 0.5193 0.6650 0.6650 0.6871 0.5395 0.5395 0.4125 0.4125 0.1225 0.3755 0.2950 0.2950 0.3308 0.2999 0.2999 0.1387 0.2707 0.2641 0.2482 0.2437 0.2416 0.2016 0.1943 0.1837 0.1718 0.1685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.70429519 Ewald energy TEWEN = 353745.42908714 -Hartree energ DENC = -403643.10723075 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.77908488 PAW double counting = 61351.39228472 -59729.75455118 entropy T*S EENTRO = -0.00148959 eigenvalues EBANDS = -2549.38489802 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.99278430 eV energy without entropy = -415.99129471 energy(sigma->0) = -415.99228777 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11257 total energy-change (2. order) :-0.5241779E-01 (-0.2070472E-03) number of electron 674.0000010 magnetization -0.2209104 augmentation part 200.1987715 magnetization -0.1858537 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.026663 electrons x Angstroem Tr[quadrupol] -14397.181556 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000021 eV added-field ion interaction -2.217780 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20127E-01 rms(broyden)= 0.20126E-01 rms(prec ) = 0.21687E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4953 24.9188 8.9993 3.3079 3.3079 2.2167 1.6919 1.6919 1.1925 1.1925 1.3161 1.2541 1.2541 0.9372 0.9372 0.8735 0.8735 0.8144 0.6676 0.6676 0.5193 0.5193 0.5439 0.5439 0.4415 0.3985 0.3985 0.1225 0.3467 0.3315 0.2950 0.2950 0.2992 0.2992 0.1387 0.2700 0.2638 0.2456 0.2456 0.2412 0.2016 0.1943 0.1837 0.1718 0.1685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.43451286 Ewald energy TEWEN = 353745.42908714 -Hartree energ DENC = -403643.37654028 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.73234563 PAW double counting = 61344.44105705 -59722.78818276 entropy T*S EENTRO = -0.00138532 eigenvalues EBANDS = -2547.86672972 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.04520209 eV energy without entropy = -416.04381677 energy(sigma->0) = -416.04474031 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11547 total energy-change (2. order) :-0.4968984E-01 (-0.1928403E-03) number of electron 674.0000010 magnetization -0.3380177 augmentation part 200.1938445 magnetization -0.2712241 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.039573 electrons x Angstroem Tr[quadrupol] -14397.224543 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000046 eV added-field ion interaction -2.347073 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16379E-01 rms(broyden)= 0.16378E-01 rms(prec ) = 0.17738E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5174 25.3687 8.5493 3.0541 2.3576 1.7383 1.7383 1.1542 1.1542 1.2159 1.2159 1.1978 1.1978 0.8992 0.8992 0.8630 0.6706 0.6706 0.5954 0.5126 0.4977 0.0907 0.4025 0.4025 0.1394 0.3473 0.3473 0.3161 0.3161 0.3002 0.3002 0.1724 0.1686 0.1840 0.2008 0.1946 0.2701 0.2606 0.2412 0.2456 0.2456 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.30519412 Ewald energy TEWEN = 353745.42908714 -Hartree energ DENC = -403644.90682576 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.68923502 PAW double counting = 61339.61970781 -59717.96650913 entropy T*S EENTRO = -0.00130035 eigenvalues EBANDS = -2546.21411408 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.09489192 eV energy without entropy = -416.09359157 energy(sigma->0) = -416.09445847 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11572 total energy-change (2. order) :-0.3254232E-01 (-0.1260258E-03) number of electron 674.0000010 magnetization -0.2145502 augmentation part 200.1887130 magnetization -0.1218366 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.065718 electrons x Angstroem Tr[quadrupol] -14397.423914 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000126 eV added-field ion interaction -3.309546 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18343E-01 rms(broyden)= 0.18342E-01 rms(prec ) = 0.20293E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5104 25.2162 9.0881 3.0991 2.3994 1.9095 1.9095 1.1753 1.1753 1.2172 1.2172 1.1122 1.1122 1.0342 0.8554 0.8554 0.6751 0.6751 0.6475 0.5518 0.5003 0.0938 0.4029 0.4029 0.4061 0.1393 0.3452 0.3250 0.3250 0.1725 0.1686 0.1840 0.2008 0.1947 0.2977 0.2977 0.2808 0.2707 0.2583 0.2456 0.2456 0.2411 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.34264086 Ewald energy TEWEN = 353745.42908714 -Hartree energ DENC = -403650.24044782 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.66512572 PAW double counting = 61334.15614049 -59712.50926906 entropy T*S EENTRO = -0.00123991 eigenvalues EBANDS = -2539.92010497 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.12743424 eV energy without entropy = -416.12619432 energy(sigma->0) = -416.12702093 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10963 total energy-change (2. order) :-0.3326241E-01 (-0.5510116E-04) number of electron 674.0000010 magnetization -0.1109866 augmentation part 200.1845859 magnetization -0.0448470 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.070987 electrons x Angstroem Tr[quadrupol] -14397.412700 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000147 eV added-field ion interaction -3.151294 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12157E-01 rms(broyden)= 0.12156E-01 rms(prec ) = 0.15362E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5338 24.9783 10.4977 3.0845 2.6585 1.9321 1.9321 1.1740 1.1740 1.2504 1.2504 1.1583 1.1583 1.1179 0.9549 0.8568 0.8568 0.6677 0.6677 0.5671 0.5671 0.0835 0.4458 0.4458 0.4022 0.1397 0.3476 0.3476 0.3255 0.3255 0.1720 0.1686 0.1840 0.2008 0.1946 0.2990 0.2990 0.2771 0.2684 0.2578 0.2411 0.2454 0.2454 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.50087233 Ewald energy TEWEN = 353745.42908714 -Hartree energ DENC = -403650.76381337 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.64081500 PAW double counting = 61336.80604721 -59715.15756976 entropy T*S EENTRO = -0.00140133 eigenvalues EBANDS = -2539.56536718 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.16069664 eV energy without entropy = -416.15929531 energy(sigma->0) = -416.16022953 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11637 total energy-change (2. order) :-0.3304040E-01 (-0.6956769E-04) number of electron 674.0000010 magnetization -0.1314531 augmentation part 200.1796444 magnetization -0.0904905 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.079639 electrons x Angstroem Tr[quadrupol] -14397.439230 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000186 eV added-field ion interaction -4.010603 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68041E-02 rms(broyden)= 0.68034E-02 rms(prec ) = 0.77679E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5180 25.0369 10.8468 2.9985 2.8608 1.8690 1.8690 1.1874 1.1874 1.2926 1.2926 1.1381 1.1381 1.0129 1.0129 0.8637 0.8637 0.6685 0.6685 0.5556 0.5556 0.0655 0.4891 0.4891 0.1398 0.3917 0.3917 0.1720 0.1686 0.1840 0.2010 0.1945 0.3479 0.3479 0.3200 0.3200 0.3032 0.3032 0.2724 0.2645 0.2570 0.2411 0.2454 0.2454 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.64152462 Ewald energy TEWEN = 353745.42908714 -Hartree energ DENC = -403653.07097577 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.61720693 PAW double counting = 61337.32246627 -59715.67393138 entropy T*S EENTRO = -0.00152558 eigenvalues EBANDS = -2536.40822257 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.19373704 eV energy without entropy = -416.19221146 energy(sigma->0) = -416.19322851 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9324 total energy-change (2. order) :-0.6066795E-02 (-0.8346742E-05) number of electron 674.0000010 magnetization -0.1592575 augmentation part 200.1798113 magnetization -0.1158961 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.082818 electrons x Angstroem Tr[quadrupol] -14397.425202 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000201 eV added-field ion interaction -4.911992 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59640E-02 rms(broyden)= 0.59638E-02 rms(prec ) = 0.64571E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5207 25.1654 11.1655 3.0101 3.0101 2.0990 1.1843 1.1843 1.6966 1.2958 1.2958 1.1437 1.1437 1.1027 0.9968 0.9968 0.8544 0.8544 0.6665 0.6665 0.5844 0.5844 0.0728 0.4522 0.4522 0.1394 0.3963 0.3726 0.1720 0.1686 0.1840 0.2010 0.1945 0.3428 0.3311 0.3005 0.3005 0.3099 0.3021 0.2721 0.2598 0.2537 0.2411 0.2452 0.2452 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.74012033 Ewald energy TEWEN = 353745.42908714 -Hartree energ DENC = -403653.70303114 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.61105943 PAW double counting = 61336.19023653 -59714.54107095 entropy T*S EENTRO = -0.00151234 eigenvalues EBANDS = -2534.87532615 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.19980384 eV energy without entropy = -416.19829150 energy(sigma->0) = -416.19929973 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9309 total energy-change (2. order) :-0.5007804E-02 (-0.9067258E-05) number of electron 674.0000010 magnetization -0.1297782 augmentation part 200.1818721 magnetization -0.0838376 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.089193 electrons x Angstroem Tr[quadrupol] -14397.559113 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000233 eV added-field ion interaction -2.895020 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83631E-02 rms(broyden)= 0.83629E-02 rms(prec ) = 0.10131E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3119 17.0263 8.8493 2.9273 2.2248 1.3305 1.3305 1.8050 1.4351 1.4351 1.2076 1.2076 1.0455 1.0455 0.9019 0.7500 0.6343 0.6343 0.6081 0.5070 0.5070 0.0571 0.4043 0.3916 0.1361 0.3602 0.1710 0.1684 0.1838 0.1934 0.3245 0.3054 0.2990 0.2929 0.2929 0.2694 0.2320 0.2499 0.2438 0.2438 0.2457 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.75706110 Ewald energy TEWEN = 353745.42908714 -Hartree energ DENC = -403654.05438155 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.60378795 PAW double counting = 61334.65039935 -59712.99927998 entropy T*S EENTRO = -0.00151227 eigenvalues EBANDS = -2536.54060669 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.20481164 eV energy without entropy = -416.20329937 energy(sigma->0) = -416.20430755 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8973 total energy-change (2. order) :-0.2739566E-02 (-0.6795149E-05) number of electron 674.0000010 magnetization -0.0824349 augmentation part 200.1834360 magnetization -0.0460621 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.091839 electrons x Angstroem Tr[quadrupol] -14397.611468 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000247 eV added-field ion interaction -2.158870 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65840E-02 rms(broyden)= 0.65838E-02 rms(prec ) = 0.80422E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3001 16.7825 8.8437 3.2520 2.1407 1.4674 1.4674 1.8058 1.4946 1.4946 1.0834 1.0834 1.1418 1.1418 1.0162 0.7087 0.6262 0.6262 0.5976 0.5976 0.5316 0.0589 0.4160 0.1361 0.3810 0.1710 0.1684 0.1838 0.1933 0.3600 0.3343 0.3154 0.3154 0.3116 0.2933 0.2324 0.2812 0.2684 0.2437 0.2437 0.2470 0.2470 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.49319622 Ewald energy TEWEN = 353745.42908714 -Hartree energ DENC = -403654.46597199 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.60121112 PAW double counting = 61334.27473488 -59712.62202515 entropy T*S EENTRO = -0.00152267 eigenvalues EBANDS = -2536.86689407 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.20755121 eV energy without entropy = -416.20602854 energy(sigma->0) = -416.20704365 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7614 total energy-change (2. order) :-0.8609554E-03 (-0.2748243E-05) number of electron 674.0000010 magnetization -0.0525766 augmentation part 200.1829202 magnetization -0.0278706 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.093762 electrons x Angstroem Tr[quadrupol] -14397.639531 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000257 eV added-field ion interaction -2.204092 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39517E-02 rms(broyden)= 0.39516E-02 rms(prec ) = 0.48297E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2894 16.5992 8.7970 3.4346 1.4929 1.4929 2.0440 1.7593 1.6209 1.6209 1.0542 1.0542 1.1467 1.1467 1.1317 0.8292 0.6469 0.6469 0.6324 0.5292 0.5292 0.0561 0.4554 0.4554 0.1364 0.3879 0.3500 0.3500 0.1711 0.1684 0.1937 0.1839 0.3380 0.3349 0.3087 0.2955 0.2329 0.2767 0.2684 0.2435 0.2435 0.2466 0.2476 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.44796463 Ewald energy TEWEN = 353745.42908714 -Hartree energ DENC = -403655.31608833 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.60314359 PAW double counting = 61334.56349249 -59712.90993227 entropy T*S EENTRO = -0.00154374 eigenvalues EBANDS = -2535.97516897 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.20841216 eV energy without entropy = -416.20686842 energy(sigma->0) = -416.20789758 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6960 total energy-change (2. order) :-0.1915224E-03 (-0.1539062E-05) number of electron 674.0000010 magnetization -0.0317409 augmentation part 200.1824083 magnetization -0.0147750 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.095603 electrons x Angstroem Tr[quadrupol] -14397.652545 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000267 eV added-field ion interaction -2.532605 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27994E-02 rms(broyden)= 0.27992E-02 rms(prec ) = 0.35024E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2970 16.7452 8.9897 3.6808 2.0028 2.0028 1.4147 1.4147 1.7215 1.5548 1.2799 1.2799 1.0652 1.0652 0.9033 0.9033 0.7837 0.7837 0.5989 0.5989 0.6296 0.0554 0.5096 0.4282 0.4282 0.1361 0.3746 0.3758 0.1684 0.1711 0.1839 0.1939 0.3365 0.3154 0.3154 0.3110 0.2914 0.2764 0.2685 0.2330 0.2435 0.2435 0.2467 0.2467 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.11944073 Ewald energy TEWEN = 353745.42908714 -Hartree energ DENC = -403656.06556509 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.60562696 PAW double counting = 61334.72703134 -59713.07121379 entropy T*S EENTRO = -0.00154999 eigenvalues EBANDS = -2534.90209429 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.20860369 eV energy without entropy = -416.20705370 energy(sigma->0) = -416.20808702 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6923 total energy-change (2. order) :-0.3537553E-03 (-0.1486059E-05) number of electron 674.0000010 magnetization -0.0236688 augmentation part 200.1820014 magnetization -0.0129051 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.097894 electrons x Angstroem Tr[quadrupol] -14397.666820 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000280 eV added-field ion interaction -2.885386 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20904E-02 rms(broyden)= 0.20901E-02 rms(prec ) = 0.26984E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3120 16.8374 9.4557 3.9757 2.1009 2.1009 1.3590 1.3590 1.7313 1.7313 1.3459 1.3459 1.1545 1.1545 0.9306 0.9306 0.7839 0.7839 0.6154 0.6154 0.6211 0.6211 0.0558 0.4356 0.4356 0.1358 0.3871 0.3713 0.1684 0.1711 0.1839 0.1939 0.3478 0.3128 0.3128 0.3180 0.2902 0.2978 0.2331 0.2745 0.2437 0.2437 0.2466 0.2466 0.2684 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.76664750 Ewald energy TEWEN = 353745.42908714 -Hartree energ DENC = -403656.82858278 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.60750440 PAW double counting = 61334.68478798 -59713.02579498 entropy T*S EENTRO = -0.00155425 eigenvalues EBANDS = -2533.79168576 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.20895744 eV energy without entropy = -416.20740319 energy(sigma->0) = -416.20843936 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6698 total energy-change (2. order) :-0.4149995E-03 (-0.9750111E-06) number of electron 674.0000010 magnetization -0.0109451 augmentation part 200.1819484 magnetization -0.0032808 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.099724 electrons x Angstroem Tr[quadrupol] -14397.656455 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000291 eV added-field ion interaction -3.534368 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16318E-02 rms(broyden)= 0.16315E-02 rms(prec ) = 0.21253E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2552 12.5644 9.1377 3.7336 1.7206 1.7206 2.0718 2.0718 1.8302 1.4828 1.0263 1.0263 1.1797 0.9388 0.9388 0.7916 0.6517 0.5951 0.5951 0.5593 0.0535 0.4335 0.4335 0.1340 0.3781 0.3654 0.1684 0.1721 0.1842 0.2108 0.3353 0.3080 0.3080 0.2870 0.2796 0.2721 0.2653 0.2414 0.2482 0.2482 0.2469 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.11765411 Ewald energy TEWEN = 353745.42908714 -Hartree energ DENC = -403657.30711287 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.60790043 PAW double counting = 61334.56425801 -59712.90386760 entropy T*S EENTRO = -0.00156211 eigenvalues EBANDS = -2532.66636286 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.20937244 eV energy without entropy = -416.20781033 energy(sigma->0) = -416.20885174 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6296 total energy-change (2. order) :-0.1375864E-03 (-0.3828126E-06) number of electron 674.0000010 magnetization -0.0047557 augmentation part 200.1820124 magnetization -0.0004799 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.100492 electrons x Angstroem Tr[quadrupol] -14397.651455 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000295 eV added-field ion interaction -3.861446 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10491E-02 rms(broyden)= 0.10487E-02 rms(prec ) = 0.13445E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2614 12.2069 10.0358 3.9127 2.2172 2.2172 1.6924 1.6924 1.8710 1.4244 1.0261 1.0261 1.1715 0.9678 0.9678 0.8210 0.7794 0.5868 0.5868 0.5924 0.0512 0.4564 0.4564 0.1344 0.3851 0.1684 0.1720 0.3641 0.3505 0.1842 0.2106 0.3100 0.3100 0.3044 0.2796 0.2744 0.2675 0.2594 0.2412 0.2476 0.2476 0.2469 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.79057185 Ewald energy TEWEN = 353745.42908714 -Hartree energ DENC = -403657.56167097 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.60814773 PAW double counting = 61334.62629211 -59712.96628715 entropy T*S EENTRO = -0.00156351 eigenvalues EBANDS = -2532.08472053 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.20951003 eV energy without entropy = -416.20794651 energy(sigma->0) = -416.20898886 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5046 total energy-change (2. order) :-0.2102254E-03 (-0.2808255E-06) number of electron 674.0000010 magnetization -0.0018374 augmentation part 200.1820895 magnetization 0.0005768 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.101648 electrons x Angstroem Tr[quadrupol] -14397.633256 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000302 eV added-field ion interaction -4.512411 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86404E-03 rms(broyden)= 0.86349E-03 rms(prec ) = 0.10859E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2634 12.1347 10.6076 3.9287 2.2736 2.2736 1.6631 1.6631 1.9206 1.5109 1.2548 1.0317 1.0317 1.0191 1.0191 0.9117 0.7868 0.6165 0.5775 0.5775 0.0511 0.4959 0.4304 0.4304 0.1348 0.3672 0.3672 0.1684 0.1722 0.1843 0.3173 0.3173 0.2065 0.3069 0.2158 0.2822 0.2822 0.2742 0.2679 0.2435 0.2474 0.2474 0.2477 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.13959970 Ewald energy TEWEN = 353745.42908714 -Hartree energ DENC = -403657.84770134 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.60822109 PAW double counting = 61334.73279460 -59713.07421930 entropy T*S EENTRO = -0.00156338 eigenvalues EBANDS = -2531.14657207 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.20972025 eV energy without entropy = -416.20815687 energy(sigma->0) = -416.20919912 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5085 total energy-change (2. order) :-0.1814720E-03 (-0.2152828E-06) number of electron 674.0000010 magnetization -0.0000705 augmentation part 200.1822449 magnetization 0.0013112 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.102383 electrons x Angstroem Tr[quadrupol] -14397.610704 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000307 eV added-field ion interaction -5.155963 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50569E-03 rms(broyden)= 0.50477E-03 rms(prec ) = 0.60667E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2684 12.1683 10.8994 3.9901 2.4146 2.4146 1.6496 1.6496 1.9171 1.4828 1.4828 1.0165 1.0165 1.0138 1.0138 1.0226 0.8093 0.6716 0.5776 0.5776 0.5933 0.0531 0.4656 0.4656 0.1349 0.3768 0.3688 0.1685 0.1721 0.1899 0.1843 0.2122 0.3433 0.3223 0.3223 0.3060 0.2873 0.2684 0.2522 0.2522 0.2428 0.2471 0.2460 0.2772 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.49604407 Ewald energy TEWEN = 353745.42908714 -Hartree energ DENC = -403658.03236831 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.60810320 PAW double counting = 61334.79772120 -59713.14009144 entropy T*S EENTRO = -0.00156137 eigenvalues EBANDS = -2530.31746952 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.20990172 eV energy without entropy = -416.20834035 energy(sigma->0) = -416.20938127 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3985 total energy-change (2. order) :-0.1175485E-03 (-0.1040715E-06) number of electron 674.0000010 magnetization -0.0008850 augmentation part 200.1822452 magnetization -0.0000580 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.103030 electrons x Angstroem Tr[quadrupol] -14397.585698 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000311 eV added-field ion interaction -5.803384 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41145E-03 rms(broyden)= 0.41035E-03 rms(prec ) = 0.52819E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2647 12.1775 10.9078 4.0092 2.5489 2.5489 1.6449 1.6449 1.8924 1.7175 1.5325 1.0091 1.0091 1.0185 1.0185 0.9525 0.8991 0.7617 0.6137 0.5791 0.5791 0.0540 0.5037 0.4404 0.4404 0.1352 0.3768 0.3683 0.1684 0.1722 0.1788 0.1841 0.2123 0.3379 0.3192 0.3192 0.3021 0.2870 0.2763 0.2684 0.2523 0.2427 0.2486 0.2458 0.2458 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.84861927 Ewald energy TEWEN = 353745.42908714 -Hartree energ DENC = -403658.18595116 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.60819510 PAW double counting = 61334.84892973 -59713.19173609 entropy T*S EENTRO = -0.00156163 eigenvalues EBANDS = -2529.51623495 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.21001927 eV energy without entropy = -416.20845765 energy(sigma->0) = -416.20949873 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4365 total energy-change (2. order) :-0.1224391E-03 (-0.1170368E-06) number of electron 674.0000010 magnetization -0.0027387 augmentation part 200.1822413 magnetization -0.0018770 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.102025 electrons x Angstroem Tr[quadrupol] -14397.776136 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000305 eV added-field ion interaction -2.093926 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10752E-02 rms(broyden)= 0.10747E-02 rms(prec ) = 0.15571E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1691 9.5008 9.5008 3.7448 2.9101 1.8280 1.7076 1.2300 1.2300 1.3216 1.3216 0.9553 0.9553 0.8141 0.8141 0.6957 0.6750 0.6750 0.5458 0.5458 0.0132 0.5623 0.4919 0.4105 0.3742 0.3452 0.1711 0.1685 0.1880 0.1880 0.1806 0.3211 0.3058 0.3009 0.2747 0.2689 0.2405 0.2439 0.2473 0.2473 0.2493 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.55808292 Ewald energy TEWEN = 353745.42908714 -Hartree energ DENC = -403658.31008078 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.60824175 PAW double counting = 61334.84099437 -59713.18372198 entropy T*S EENTRO = -0.00156025 eigenvalues EBANDS = -2533.10181819 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.21014171 eV energy without entropy = -416.20858146 energy(sigma->0) = -416.20962163 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2582 total energy-change (2. order) :-0.5652077E-04 (-0.1190765E-07) number of electron 674.0000010 magnetization -0.0024577 augmentation part 200.1822180 magnetization -0.0010926 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 -0.101697 electrons x Angstroem Tr[quadrupol] -14397.868179 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000303 eV added-field ion interaction -0.266643 eV (added to PSCEN) Broyden mixing: rms(total) = 0.94867E-03 rms(broyden)= 0.94820E-03 rms(prec ) = 0.13710E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1679 9.5293 9.5293 3.9178 2.8834 1.8325 1.6763 1.2265 1.2265 1.3751 1.3751 0.9848 0.9848 0.7940 0.7940 0.8467 0.7238 0.7238 0.5608 0.5608 0.5980 0.0176 0.5291 0.4714 0.4097 0.3727 0.3455 0.1685 0.1712 0.1803 0.1882 0.1882 0.3199 0.3065 0.3008 0.2747 0.2691 0.2390 0.2497 0.2467 0.2467 0.2452 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.38536812 Ewald energy TEWEN = 353745.42908714 -Hartree energ DENC = -403658.29298136 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.60813569 PAW double counting = 61334.84986317 -59713.19278879 entropy T*S EENTRO = -0.00156081 eigenvalues EBANDS = -2534.94595471 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.21019823 eV energy without entropy = -416.20863743 energy(sigma->0) = -416.20967796 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2590 total energy-change (2. order) :-0.3316447E-04 (-0.1159630E-07) number of electron 674.0000010 magnetization -0.0020570 augmentation part 200.1821677 magnetization -0.0009096 DIPCOR: dipole corrections for dipol direction 3 min pos 241, dipolmoment 0.000000 0.000000 -0.102423 electrons x Angstroem Tr[quadrupol] -14397.920071 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000307 eV added-field ion interaction 0.648226 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25646E-03 rms(broyden)= 0.25457E-03 rms(prec ) = 0.26700E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1784 9.5236 9.5236 4.3436 2.9094 1.9438 1.8015 1.2614 1.2614 1.4001 1.4001 1.1061 0.9653 0.9653 0.7920 0.7920 0.8134 0.7626 0.0137 0.5594 0.5594 0.5802 0.5802 0.4799 0.4799 0.3841 0.1685 0.1713 0.1860 0.1860 0.1773 0.3628 0.3450 0.3185 0.3077 0.2997 0.2750 0.2691 0.2384 0.2500 0.2438 0.2466 0.2466 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.30023301 Ewald energy TEWEN = 353745.42908714 -Hartree energ DENC = -403658.38647957 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.60828108 PAW double counting = 61334.81934418 -59713.16195383 entropy T*S EENTRO = -0.00156168 eigenvalues EBANDS = -2535.76781503 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.21023140 eV energy without entropy = -416.20866972 energy(sigma->0) = -416.20971084 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4256 total energy-change (2. order) :-0.9163952E-04 (-0.1207435E-06) number of electron 674.0000010 magnetization -0.0009476 augmentation part 200.1820884 magnetization -0.0001266 DIPCOR: dipole corrections for dipol direction 3 min pos 241, dipolmoment 0.000000 0.000000 -0.103699 electrons x Angstroem Tr[quadrupol] -14397.927077 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000315 eV added-field ion interaction 0.656303 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10829E-02 rms(broyden)= 0.10825E-02 rms(prec ) = 0.15692E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1827 9.5318 9.5318 4.8308 2.9164 2.0362 1.8369 1.2718 1.2718 1.3925 1.3925 1.2186 0.9723 0.9723 0.8265 0.8265 0.8661 0.7507 0.0076 0.5496 0.5496 0.5936 0.5936 0.5544 0.5253 0.4073 0.3755 0.1685 0.1713 0.1763 0.1858 0.1968 0.3446 0.3203 0.3181 0.3036 0.3002 0.2750 0.2688 0.2388 0.2502 0.2438 0.2470 0.2470 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.30830168 Ewald energy TEWEN = 353745.42908714 -Hartree energ DENC = -403658.50397224 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.60835840 PAW double counting = 61334.78853132 -59713.13097751 entropy T*S EENTRO = -0.00156521 eigenvalues EBANDS = -2535.65871991 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.21032304 eV energy without entropy = -416.20875782 energy(sigma->0) = -416.20980130 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2813 total energy-change (2. order) :-0.2849659E-04 (-0.2321674E-07) number of electron 674.0000010 magnetization -0.0012710 augmentation part 200.1820851 magnetization -0.0007617 DIPCOR: dipole corrections for dipol direction 3 min pos 242, dipolmoment 0.000000 0.000000 -0.104050 electrons x Angstroem Tr[quadrupol] -14397.914380 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000317 eV added-field ion interaction 0.348076 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89776E-03 rms(broyden)= 0.89726E-03 rms(prec ) = 0.13101E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1928 9.5982 9.5982 5.4832 2.9209 2.1621 1.8352 1.2855 1.2855 1.4137 1.4137 1.2244 0.9857 0.9857 0.8688 0.8688 0.8627 0.0075 0.7498 0.5673 0.5673 0.6271 0.6271 0.5921 0.5222 0.4160 0.3875 0.1685 0.1713 0.1790 0.1851 0.2063 0.3517 0.3328 0.3328 0.3188 0.3101 0.2992 0.2753 0.2692 0.2381 0.2524 0.2433 0.2477 0.2469 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.00007288 Ewald energy TEWEN = 353745.42908714 -Hartree energ DENC = -403658.56001955 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.60844014 PAW double counting = 61334.77967376 -59713.12207311 entropy T*S EENTRO = -0.00156483 eigenvalues EBANDS = -2535.29460128 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.21035153 eV energy without entropy = -416.20878671 energy(sigma->0) = -416.20982992 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2422 total energy-change (2. order) :-0.1838616E-04 (-0.7354189E-08) number of electron 674.0000010 magnetization -0.0001364 augmentation part 200.1820992 magnetization 0.0003993 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 -0.104231 electrons x Angstroem Tr[quadrupol] -14397.900540 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000318 eV added-field ion interaction 0.037698 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71828E-03 rms(broyden)= 0.71765E-03 rms(prec ) = 0.10411E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0628 10.4761 4.9431 2.7930 2.7930 2.0720 1.6153 1.4379 1.3535 1.2150 1.2150 1.0271 1.0271 0.8425 0.8425 0.8152 0.7095 0.0078 0.6046 0.5490 0.5490 0.4676 0.3918 0.3689 0.3689 0.1684 0.1718 0.1800 0.3472 0.2044 0.2136 0.3224 0.2996 0.2996 0.2994 0.2692 0.2692 0.2423 0.2470 0.2470 0.2471 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.68969317 Ewald energy TEWEN = 353745.42908714 -Hartree energ DENC = -403658.58935320 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.60845276 PAW double counting = 61334.76641713 -59713.10881842 entropy T*S EENTRO = -0.00156408 eigenvalues EBANDS = -2534.95491772 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.21036992 eV energy without entropy = -416.20880584 energy(sigma->0) = -416.20984856 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2510 total energy-change (2. order) :-0.1680521E-04 (-0.1039575E-07) number of electron 674.0000010 magnetization -0.0007507 augmentation part 200.1820787 magnetization -0.0004793 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 -0.104526 electrons x Angstroem Tr[quadrupol] -14397.886148 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000320 eV added-field ion interaction -0.274062 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70007E-03 rms(broyden)= 0.69943E-03 rms(prec ) = 0.10254E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0777 10.4785 5.3331 3.0603 2.8391 1.8706 1.8706 1.5348 1.3564 1.2202 1.2202 1.1435 1.1435 0.9574 0.8078 0.8078 0.7166 0.0098 0.6484 0.5553 0.5553 0.5408 0.4304 0.3946 0.3651 0.3651 0.1682 0.1717 0.1783 0.1887 0.2038 0.3337 0.3087 0.2938 0.2938 0.2996 0.2691 0.2691 0.2410 0.2474 0.2474 0.2464 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.37793196 Ewald energy TEWEN = 353745.42908714 -Hartree energ DENC = -403658.61603342 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.60853580 PAW double counting = 61334.77741776 -59713.11983623 entropy T*S EENTRO = -0.00156529 eigenvalues EBANDS = -2534.61655775 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.21038672 eV energy without entropy = -416.20882143 energy(sigma->0) = -416.20986496 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2713 total energy-change (2. order) :-0.3730314E-04 (-0.1967539E-07) number of electron 674.0000010 magnetization -0.0008327 augmentation part 200.1821006 magnetization -0.0004750 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -0.104805 electrons x Angstroem Tr[quadrupol] -14397.872643 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000321 eV added-field ion interaction -0.587491 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38069E-03 rms(broyden)= 0.37949E-03 rms(prec ) = 0.56122E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0945 10.5035 5.9850 2.9391 2.8912 2.0721 2.0721 1.5445 1.4303 1.2676 1.2676 1.2355 1.0413 1.0413 0.8193 0.8193 0.7852 0.6919 0.0103 0.5992 0.5354 0.5354 0.4442 0.4087 0.3739 0.3739 0.1681 0.1812 0.1726 0.1758 0.2028 0.3558 0.3286 0.2939 0.2939 0.2984 0.2984 0.2649 0.2649 0.2409 0.2458 0.2473 0.2473 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.06450133 Ewald energy TEWEN = 353745.42908714 -Hartree energ DENC = -403658.64648780 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.60851572 PAW double counting = 61334.77442694 -59713.11702210 entropy T*S EENTRO = -0.00156393 eigenvalues EBANDS = -2534.27251464 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.21042403 eV energy without entropy = -416.20886010 energy(sigma->0) = -416.20990272 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 73) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2550 total energy-change (2. order) :-0.2299828E-04 (-0.1242124E-07) number of electron 674.0000010 magnetization -0.0010098 augmentation part 200.1821078 magnetization -0.0006589 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.105003 electrons x Angstroem Tr[quadrupol] -14397.858117 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000323 eV added-field ion interaction -0.901886 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15534E-03 rms(broyden)= 0.15239E-03 rms(prec ) = 0.21978E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1043 10.5153 6.3846 3.0082 2.4858 2.4858 2.2715 1.5353 1.5353 1.2976 1.2976 1.2747 1.0628 1.0628 0.8738 0.8738 0.7852 0.6936 0.0101 0.5989 0.5580 0.5498 0.4490 0.4467 0.4063 0.3761 0.3761 0.1682 0.1805 0.1760 0.1723 0.2022 0.3547 0.3237 0.2959 0.2959 0.2984 0.2900 0.2649 0.2649 0.2416 0.2454 0.2478 0.2466 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.75010521 Ewald energy TEWEN = 353745.42908714 -Hartree energ DENC = -403658.66442196 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.60852779 PAW double counting = 61334.77000721 -59713.11261561 entropy T*S EENTRO = -0.00156384 eigenvalues EBANDS = -2533.94020628 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.21044703 eV energy without entropy = -416.20888318 energy(sigma->0) = -416.20992574 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 74) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2482 total energy-change (2. order) :-0.1623316E-04 (-0.9960508E-08) number of electron 674.0000010 magnetization -0.0009247 augmentation part 200.1821043 magnetization -0.0005682 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.105170 electrons x Angstroem Tr[quadrupol] -14397.826640 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000324 eV added-field ion interaction -1.530891 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10936E-03 rms(broyden)= 0.10515E-03 rms(prec ) = 0.14722E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1182 10.6498 6.6513 3.0075 2.8336 2.8336 1.8277 1.8277 1.5439 1.3947 1.2592 1.2592 1.1360 1.1360 0.8800 0.8800 0.7838 0.7022 0.0099 0.6166 0.5877 0.5877 0.4918 0.4918 0.4385 0.4059 0.1682 0.1733 0.1746 0.1780 0.1998 0.3590 0.3590 0.3522 0.3242 0.2968 0.2968 0.2982 0.2765 0.2637 0.2637 0.2415 0.2451 0.2475 0.2475 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.12109840 Ewald energy TEWEN = 353745.42908714 -Hartree energ DENC = -403658.66718553 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.60852823 PAW double counting = 61334.76370894 -59713.10624116 entropy T*S EENTRO = -0.00156361 eigenvalues EBANDS = -2533.30852898 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.21046326 eV energy without entropy = -416.20889965 energy(sigma->0) = -416.20994206 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 75) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2432 total energy-change (2. order) :-0.1224251E-04 (-0.6948167E-08) number of electron 674.0000010 magnetization -0.0000886 augmentation part 200.1820997 magnetization 0.0002042 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.105326 electrons x Angstroem Tr[quadrupol] -14397.810776 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000325 eV added-field ion interaction -1.847423 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11453E-03 rms(broyden)= 0.11052E-03 rms(prec ) = 0.15824E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0740 8.6290 5.5481 3.0693 2.9884 2.1823 1.4348 1.4348 1.5043 1.4212 1.4212 1.1324 0.9961 0.9118 0.9118 0.0087 0.7305 0.7305 0.6525 0.6157 0.6157 0.5439 0.4432 0.4168 0.1685 0.1900 0.1779 0.3738 0.3738 0.2156 0.3439 0.3191 0.3179 0.2987 0.2848 0.2848 0.2729 0.2430 0.2468 0.2549 0.2512 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.80456564 Ewald energy TEWEN = 353745.42908714 -Hartree energ DENC = -403658.66243974 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.60851555 PAW double counting = 61334.75790789 -59713.10035822 entropy T*S EENTRO = -0.00156384 eigenvalues EBANDS = -2532.99682323 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.21047550 eV energy without entropy = -416.20891166 energy(sigma->0) = -416.20995422 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 76) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2334 total energy-change (2. order) :-0.6432463E-05 (-0.8048170E-08) number of electron 674.0000010 magnetization -0.0000886 augmentation part 200.1820997 magnetization 0.0002042 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.105478 electrons x Angstroem Tr[quadrupol] -14397.795904 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000325 eV added-field ion interaction -2.164786 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.48720148 Ewald energy TEWEN = 353745.42908714 -Hartree energ DENC = -403658.67953848 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.60855102 PAW double counting = 61334.75126878 -59713.09370368 entropy T*S EENTRO = -0.00156367 eigenvalues EBANDS = -2532.66241783 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.21048193 eV energy without entropy = -416.20891826 energy(sigma->0) = -416.20996071 -------------------------------------------------------------------------------------------------------- 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 -73.8584 2 -73.8509 3 -73.8515 4 -73.8616 5 -73.8592 6 -73.8620 7 -73.8553 8 -73.8630 9 -73.8685 10 -73.8491 11 -73.8603 12 -73.8477 13 -73.8646 14 -73.8577 15 -73.8628 16 -73.8528 17 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-1.7229 1.00000 264 -1.7213 1.00000 265 -1.7174 1.00000 266 -1.7143 1.00000 267 -1.7131 1.00000 268 -1.7077 1.00000 269 -1.5513 1.00000 270 -1.5461 1.00000 271 -1.5410 1.00000 272 -1.5364 1.00000 273 -1.5327 1.00000 274 -1.5314 1.00000 275 -1.4930 1.00000 276 -1.4762 1.00000 277 -1.4744 1.00000 278 -1.4687 1.00000 279 -1.4621 1.00000 280 -1.4346 1.00000 281 -1.4301 1.00000 282 -1.4204 1.00000 283 -1.4187 1.00000 284 -1.4150 1.00000 285 -1.4015 1.00000 286 -1.3934 1.00000 287 -1.3858 1.00000 288 -1.2944 1.00000 289 -1.2705 1.00000 290 -1.2669 1.00000 291 -1.2627 1.00000 292 -1.2586 1.00000 293 -1.2511 1.00000 294 -1.2478 1.00000 295 -1.1524 1.00000 296 -1.1499 1.00000 297 -1.1461 1.00000 298 -0.9727 1.00000 299 -0.9636 1.00000 300 -0.9439 1.00000 301 -0.7483 1.00000 302 -0.7435 1.00000 303 -0.7401 1.00000 304 -0.7397 1.00000 305 -0.7360 1.00000 306 -0.7352 1.00000 307 -0.6762 1.00000 308 -0.6719 1.00000 309 -0.5978 1.00000 310 -0.5503 1.00000 311 -0.5436 1.00000 312 -0.5401 1.00000 313 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| W W A A R R N N II N N GGGG !!! | | | | Specifying the vdW parameters | | VDW_A1 = 0.429 | | VDW_A2 = 4.441 | | VDW_S8 = 0.787 | | in the INCAR file will overwrite the defaults for pbe. 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) -37.71723 E6 (eV) : -19.9422 E8 (eV) : -17.7751 % E8 : 47.13 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65231 1353.65231 1353.65231 Ewald 389222.38032388647.86390************ -371.92259 -188.46698 -31.67053 Hartree399491.97484399032.62016************ -266.71415 -168.01541 15.50500 E(xc) -2990.84363 -2991.06504 -3009.45233 -0.44538 -0.29665 -0.18670 Local ************************806827.49607 622.93550 353.67486 8.59487 n-local 308.51796 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-.396E-04 -.760E-04 -.632E-03 ----------------------------------------------------------------------------------------------- -.686E+02 -.539E+02 -.203E+00 -.227E-12 0.284E-13 -.157E-10 0.686E+02 0.539E+02 0.151E+00 -.637E-04 -.123E-03 0.582E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00211 6.36543 0.01811 0.001954 -0.000790 -0.008615 9.61885 8.76637 0.01598 0.002081 -0.001757 -0.004683 8.23243 6.36657 0.01685 0.001536 -0.000675 -0.008966 6.84464 8.76662 0.02525 0.000874 -0.001610 -0.006254 12.38748 3.96438 0.01954 0.002174 -0.000355 -0.007182 11.00384 1.56233 0.03026 0.001304 -0.000362 -0.004244 9.61791 3.96417 0.02018 0.001418 -0.000296 -0.009077 2.68877 1.56536 0.01946 0.001023 0.000978 -0.008537 15.16065 8.76612 0.03098 0.002024 -0.001119 -0.004525 13.77260 6.36713 0.01597 0.002988 -0.000702 -0.004939 12.38771 8.76580 0.02330 0.002312 -0.000900 -0.004925 5.45947 6.36631 0.01468 0.002023 0.000402 -0.007597 8.23121 1.56259 0.02561 0.001853 -0.000726 -0.006422 6.84684 3.96367 0.01814 0.001381 -0.000300 -0.012553 5.45998 1.56283 0.02338 0.001182 -0.000648 -0.009602 4.07344 3.96407 0.01337 0.000599 -0.000913 -0.011645 12.38803 7.16077 2.31583 0.001953 -0.000674 -0.007399 11.00329 4.75743 2.31462 0.000845 -0.000856 -0.012580 9.61831 7.16398 2.31148 -0.000658 -0.003456 -0.004460 13.77445 4.76007 2.30621 -0.000488 -0.000434 -0.008211 11.00339 9.56116 2.32203 0.001659 0.000823 -0.007595 4.07610 2.36113 2.31544 -0.002245 -0.000185 -0.011930 8.23379 9.56578 2.31257 -0.001575 -0.001029 -0.010332 12.39228 2.35782 2.32049 -0.006786 0.003355 -0.004472 8.23098 4.76028 2.30966 -0.001754 -0.000233 -0.008855 6.84353 7.16069 2.31285 0.001256 -0.000656 -0.003836 5.45805 4.75932 2.30403 -0.002313 -0.000602 -0.016093 15.16062 7.15888 2.31635 0.000616 0.000212 -0.003768 9.61866 2.35620 2.32055 -0.000609 0.002467 -0.008321 13.77377 9.56039 2.32551 0.001750 -0.000268 -0.006358 6.84541 2.35876 2.31824 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1.54313 6.88049 -0.000721 -0.002748 -0.011707 4.05298 3.93528 6.83509 -0.004981 -0.009044 -0.020839 8.23064 1.54794 6.88581 -0.000180 -0.003683 -0.026888 5.45217 6.34492 6.85315 0.004098 0.000908 -0.010840 15.15283 8.75363 6.88924 -0.001105 -0.002915 -0.006154 13.75184 6.35770 6.84018 0.000062 -0.003493 -0.003896 12.38335 8.75520 6.88281 -0.001171 -0.002138 -0.007872 2.67936 1.54393 6.88007 -0.001713 -0.001069 -0.013259 12.37769 3.94908 6.87320 0.000425 0.000003 -0.007507 10.99789 1.54907 6.88696 -0.005003 0.000894 -0.009224 9.62034 3.94753 6.87275 0.027472 -0.004578 -0.086489 9.61552 8.75602 6.87557 -0.009534 -0.013322 -0.010946 8.24386 6.36637 6.82783 -0.006672 0.034204 -0.042319 6.84578 8.75500 6.88075 0.003570 -0.014316 -0.009527 11.00018 6.35285 6.87352 -0.012056 -0.004240 -0.002759 8.24323 3.78626 9.68050 0.069716 -0.377051 0.165465 8.29030 5.45237 8.81767 0.410449 0.615350 0.092073 5.54320 4.89537 9.60481 0.073598 0.054258 0.048017 4.68937 6.19578 9.60069 -0.083229 0.061157 0.132884 7.71083 4.96918 9.46973 -0.525759 -0.365502 -0.099261 4.73431 5.29869 9.22472 -0.018275 0.089790 0.029093 8.50226 3.28658 10.72415 -0.119351 -0.091880 0.087348 6.39207 4.39005 11.57141 0.753893 -0.021877 0.125095 7.83038 4.55375 11.33778 -0.522223 0.085134 0.073092 ----------------------------------------------------------------------------------- total drift: -0.000425 0.000156 0.006342 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -453.9277071154 eV energy without entropy= -453.9261434458 energy(sigma->0) = -453.92718589 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.214 7.202 7.791 3 0.374 0.214 7.203 7.791 4 0.375 0.214 7.202 7.791 5 0.375 0.214 7.202 7.792 6 0.376 0.214 7.202 7.792 7 0.375 0.214 7.203 7.792 8 0.375 0.214 7.202 7.791 9 0.376 0.215 7.201 7.792 10 0.374 0.213 7.203 7.791 11 0.375 0.214 7.202 7.791 12 0.375 0.213 7.203 7.791 13 0.375 0.214 7.202 7.791 14 0.375 0.214 7.202 7.791 15 0.375 0.215 7.202 7.791 16 0.375 0.214 7.203 7.791 17 0.365 0.273 7.197 7.835 18 0.366 0.274 7.196 7.836 19 0.365 0.273 7.198 7.836 20 0.365 0.274 7.198 7.837 21 0.365 0.273 7.198 7.836 22 0.366 0.274 7.197 7.837 23 0.365 0.273 7.198 7.837 24 0.366 0.274 7.196 7.835 25 0.366 0.274 7.198 7.837 26 0.365 0.273 7.198 7.836 27 0.366 0.274 7.198 7.838 28 0.365 0.273 7.198 7.837 29 0.365 0.273 7.196 7.835 30 0.366 0.273 7.197 7.835 31 0.366 0.274 7.197 7.837 32 0.366 0.273 7.196 7.835 33 0.366 0.275 7.195 7.837 34 0.366 0.274 7.199 7.840 35 0.366 0.275 7.195 7.836 36 0.366 0.274 7.198 7.837 37 0.365 0.273 7.198 7.835 38 0.365 0.272 7.198 7.835 39 0.365 0.273 7.198 7.836 40 0.365 0.273 7.198 7.836 41 0.366 0.273 7.198 7.837 42 0.366 0.274 7.198 7.838 43 0.366 0.274 7.198 7.839 44 0.366 0.274 7.198 7.838 45 0.366 0.273 7.202 7.840 46 0.365 0.273 7.198 7.837 47 0.365 0.274 7.192 7.832 48 0.365 0.273 7.198 7.836 49 0.372 0.215 7.216 7.803 50 0.375 0.214 7.205 7.793 51 0.368 0.213 7.211 7.791 52 0.375 0.214 7.203 7.792 53 0.362 0.215 7.206 7.784 54 0.374 0.213 7.206 7.793 55 0.376 0.215 7.209 7.800 56 0.375 0.215 7.202 7.792 57 0.375 0.214 7.202 7.792 58 0.375 0.214 7.204 7.793 59 0.375 0.214 7.202 7.791 60 0.376 0.216 7.210 7.802 61 0.376 0.216 7.201 7.793 62 0.383 0.225 7.216 7.825 63 0.374 0.213 7.205 7.793 64 0.375 0.216 7.203 7.794 65 1.000 0.785 0.352 2.137 66 1.145 0.676 0.337 2.158 67 1.159 0.641 0.350 2.150 68 1.179 0.629 0.353 2.161 69 0.152 0.631 0.000 0.783 70 0.147 0.639 0.000 0.787 71 0.153 0.628 0.000 0.781 72 0.154 0.623 0.000 0.778 73 0.528 0.673 0.093 1.294 -------------------------------------------------- tot 29.31 21.54 462.34 513.19 magnetization (x) # of ion s p d tot ------------------------------------------ 1 -0.000 0.000 -0.000 -0.000 2 -0.000 0.000 -0.000 -0.000 3 -0.000 0.000 -0.000 -0.000 4 0.000 0.000 -0.000 -0.000 5 -0.000 0.000 -0.000 -0.000 6 0.000 0.000 -0.000 -0.000 7 -0.000 0.000 -0.000 -0.000 8 0.000 0.000 -0.000 -0.000 9 0.000 0.000 -0.000 -0.000 10 -0.000 0.000 -0.000 -0.000 11 -0.000 0.000 -0.000 -0.000 12 -0.000 0.000 -0.000 -0.000 13 0.000 0.000 -0.000 -0.000 14 -0.000 0.000 -0.000 -0.000 15 -0.000 0.000 -0.000 -0.000 16 -0.000 0.000 -0.000 -0.000 17 -0.000 0.000 -0.000 -0.000 18 -0.000 0.000 -0.000 -0.000 19 -0.000 0.000 -0.000 -0.000 20 -0.000 0.000 -0.000 -0.000 21 -0.000 0.000 -0.000 -0.000 22 -0.000 0.000 -0.000 -0.000 23 -0.000 0.000 -0.000 -0.000 24 -0.000 0.000 -0.000 -0.000 25 -0.000 0.000 -0.000 -0.000 26 -0.000 0.000 -0.000 -0.000 27 -0.000 0.000 -0.000 -0.000 28 -0.000 0.000 -0.000 -0.000 29 -0.000 0.000 -0.000 -0.000 30 -0.000 0.000 -0.000 -0.000 31 -0.000 0.000 -0.000 -0.000 32 -0.000 0.000 -0.000 -0.000 33 -0.000 0.000 -0.000 -0.000 34 -0.000 0.000 -0.000 -0.000 35 -0.000 0.000 -0.000 -0.000 36 -0.000 0.000 -0.000 -0.000 37 -0.000 0.000 -0.000 -0.000 38 -0.000 0.000 -0.000 -0.000 39 -0.000 0.000 -0.000 -0.000 40 -0.000 0.000 -0.000 -0.000 41 -0.000 0.000 -0.000 -0.000 42 -0.000 0.000 -0.000 -0.000 43 -0.000 0.000 -0.000 -0.000 44 -0.000 0.000 -0.000 -0.000 45 -0.000 0.000 -0.000 -0.000 46 -0.000 0.000 -0.000 -0.000 47 -0.000 0.000 -0.000 -0.000 48 -0.000 0.000 -0.000 -0.000 49 -0.000 0.000 -0.000 -0.000 50 -0.000 0.000 -0.000 -0.000 51 -0.000 0.000 -0.000 -0.000 52 -0.000 0.000 -0.000 -0.000 53 -0.000 0.000 -0.000 -0.000 54 -0.000 0.000 -0.000 -0.000 55 -0.000 0.000 -0.000 -0.000 56 -0.000 0.000 -0.000 -0.000 57 0.000 0.000 -0.000 -0.000 58 -0.000 0.000 -0.000 -0.000 59 -0.000 0.000 -0.000 -0.000 60 -0.000 0.000 -0.000 -0.000 61 0.000 0.000 -0.000 -0.000 62 0.000 0.000 -0.000 -0.000 63 0.000 0.000 -0.000 -0.000 64 0.000 0.000 -0.000 -0.000 65 0.000 -0.000 -0.000 0.000 66 0.000 0.000 0.000 0.000 67 0.000 0.000 0.000 0.000 68 -0.000 0.000 0.000 -0.000 69 0.000 0.000 0.000 0.000 70 -0.000 0.000 0.000 0.000 71 -0.000 -0.000 0.000 -0.000 72 -0.000 -0.000 0.000 -0.000 73 0.000 0.000 -0.000 0.000 -------------------------------------------------- tot -0.00 0.00 -0.00 -0.00 total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 6652.618 User time (sec): 5093.498 System time (sec): 1559.120 Elapsed time (sec): 6658.007 Maximum memory used (kb): 218544. Average memory used (kb): N/A Minor page faults: 220185 Major page faults: 7 Voluntary context switches: 3728