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 2024.10.01 18:28:11 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 2.79 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 8 2.77 3 2.77 2 2.77 23 2.79 26 2.79 32 2.80 5 0.911 0.413 0.001- 7 2.77 8 2.77 6 2.77 1 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 2.78 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 2.80 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 13 2.77 8 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 12 2.77 14 2.77 10 2.78 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 21 2.77 30 2.77 20 2.77 28 2.77 18 2.77 1 2.80 11 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 44 2.78 19 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 2.79 3 2.80 2 2.80 20 0.995 0.496 0.079- 34 2.75 36 2.77 28 2.77 27 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 2.76 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 0.080- 43 2.76 41 2.76 18 2.77 26 2.77 42 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 2.79 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 12 2.80 10 2.80 29 0.745 0.245 0.080- 42 2.75 44 2.76 30 2.77 18 2.77 31 2.77 32 2.77 24 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 21 2.77 29 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 27 2.77 25 2.77 29 2.77 37 2.77 13 2.80 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 29 2.77 23 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 2.78 33 2.78 40 2.78 51 2.80 53 2.80 55 2.80 35 0.078 0.328 0.157- 24 2.76 51 2.76 44 2.77 22 2.77 39 2.77 46 2.77 36 2.77 34 2.77 33 2.78 20 2.78 58 2.81 57 2.81 36 0.828 0.578 0.157- 18 2.76 41 2.76 17 2.77 20 2.77 35 2.77 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 2.77 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 39 2.77 36 2.77 64 2.80 61 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 37 2.77 38 2.77 50 2.80 61 2.80 57 2.80 40 0.828 0.829 0.158- 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 62 2.77 19 2.77 42 2.77 38 2.77 44 2.78 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 2.77 48 2.77 37 2.77 41 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 2.78 41 2.78 42 2.78 62 2.78 45 2.79 49 2.80 53 2.80 44 0.829 0.328 0.158- 29 2.76 46 2.76 24 2.76 42 2.77 35 2.77 48 2.77 36 2.77 41 2.78 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 19 2.76 26 2.76 39 2.76 62 2.77 38 2.77 47 2.77 43 2.79 41 2.79 61 2.81 63 2.82 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 53 2.77 45 2.77 40 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 0.413 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 2.81 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 63 2.78 49 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 63 2.77 54 2.77 48 2.80 46 2.80 44 2.81 60 0.662 0.411 0.237- 66 2.76 58 2.76 59 2.77 52 2.77 64 2.77 49 2.78 62 2.79 44 2.80 42 2.80 41 2.81 61 0.411 0.912 0.237- 62 2.75 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 0.664 0.235- 66 2.15 61 2.75 64 2.76 63 2.76 41 2.77 45 2.77 43 2.78 60 2.79 53 2.79 49 2.81 63 0.162 0.912 0.237- 57 2.76 62 2.76 59 2.77 61 2.77 54 2.78 53 2.78 47 2.80 46 2.80 45 2.82 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 0.544 0.400 0.330- 69 1.25 71 1.39 66 1.80 73 1.97 66 0.465 0.568 0.302- 69 1.08 65 1.80 62 2.15 60 2.76 67 0.246 0.509 0.331- 70 0.99 68 1.56 68 0.101 0.645 0.330- 70 0.98 67 1.56 69 0.436 0.516 0.327- 66 1.08 65 1.25 70 0.151 0.551 0.317- 68 0.98 67 0.99 71 0.596 0.341 0.372- 65 1.39 72 0.347 0.458 0.397- 73 0.471 0.471 0.392- 65 1.97 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 11.086898940 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000 5.543449110 9.601536340 0.000000000 0.000000000 0.104149999 0.000000000 0.000000000 0.000000000 29.052412120 0.000000000 0.000000000 0.034420550 length of vectors 11.086898940 11.086898941 29.052412120 0.104149999 0.104149999 0.034420550 position of ions in fractional coordinates (direct lattice) 0.660858350 0.662972550 0.000640580 0.411067290 0.913023100 0.000559980 0.410987980 0.663080880 0.000596430 0.160826820 0.913054330 0.000877810 0.910853550 0.412892580 0.000684000 0.911145460 0.162714050 0.001048850 0.661060240 0.412870770 0.000710560 0.160991280 0.163027960 0.000688870 0.910926130 0.912997540 0.001071980 0.910652270 0.663144380 0.000557370 0.660835610 0.912962200 0.000807700 0.160887280 0.663049210 0.000519340 0.661042310 0.162745680 0.000893540 0.411140870 0.412817430 0.000646190 0.411082140 0.162776240 0.000826240 0.160973340 0.412864790 0.000483170 0.744450800 0.745796400 0.079727280 0.744713440 0.495487930 0.079689200 0.494472940 0.746122400 0.079579450 0.994521560 0.495761860 0.079397070 0.494574640 0.995786020 0.079939480 0.244704250 0.245928570 0.079724000 0.244540110 0.996252430 0.079625350 0.994969640 0.245575510 0.079892160 0.494521670 0.495794200 0.079515690 0.244370730 0.745790360 0.079615490 0.244476430 0.495686970 0.079339430 0.994627400 0.745598040 0.079735070 0.744882350 0.245387400 0.079885570 0.744481260 0.995715500 0.080055740 0.494595880 0.245672730 0.079823390 0.994933120 0.995116050 0.080337680 0.328337650 0.328227140 0.157213740 0.077820380 0.578334000 0.156740180 0.077835210 0.328298130 0.157342220 0.827915050 0.578117460 0.157165730 0.578144520 0.078750140 0.157798380 0.578025290 0.828692840 0.157577210 0.327857530 0.078936290 0.157623120 0.827732600 0.829173220 0.157508440 0.578581570 0.578343500 0.157041450 0.578998160 0.328206550 0.157234970 0.328013050 0.578556430 0.156782720 0.828645530 0.327778750 0.157535480 0.327357600 0.830080900 0.156947600 0.077913460 0.078562800 0.157779010 0.078421550 0.827904600 0.158015490 0.828337440 0.078349140 0.157945920 0.412508710 0.409900280 0.235236540 0.411750700 0.160741560 0.236860570 0.160618240 0.409920730 0.235298930 0.661759700 0.161236750 0.237041700 0.161349150 0.660918280 0.235840270 0.910905840 0.911696500 0.237150490 0.909306130 0.662183540 0.235455530 0.661010270 0.911870240 0.236931190 0.161272900 0.160820470 0.236846240 0.910793600 0.411308390 0.236603960 0.911346000 0.161303130 0.237082530 0.662248410 0.411084590 0.236535150 0.411332760 0.911951100 0.236693280 0.411823240 0.663546380 0.234677250 0.161538880 0.911867660 0.236870010 0.661343750 0.661668140 0.236601330 0.543888680 0.399883360 0.329604900 0.464584950 0.567572430 0.301660710 0.245543580 0.509090440 0.330586000 0.100910090 0.645127950 0.330203140 0.435727050 0.516034730 0.327284740 0.150971900 0.551179140 0.317373030 0.595825180 0.341412950 0.372387430 0.347284740 0.458413570 0.397417290 0.471415950 0.470809220 0.391792850 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 11.086898940 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000 5.543449110 9.601536340 0.000000000 0.000000000 0.104149999 0.000000000 0.000000000 0.000000000 29.052412120 0.000000000 0.000000000 0.034420550 length of vectors 11.086898940 11.086898941 29.052412120 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) 0.66085835 0.66297255 0.00064058 0.41106729 0.91302310 0.00055998 0.41098798 0.66308088 0.00059643 0.16082682 0.91305433 0.00087781 0.91085355 0.41289258 0.00068400 0.91114546 0.16271405 0.00104885 0.66106024 0.41287077 0.00071056 0.16099128 0.16302796 0.00068887 0.91092613 0.91299754 0.00107198 0.91065227 0.66314438 0.00055737 0.66083561 0.91296220 0.00080770 0.16088728 0.66304921 0.00051934 0.66104231 0.16274568 0.00089354 0.41114087 0.41281743 0.00064619 0.41108214 0.16277624 0.00082624 0.16097334 0.41286479 0.00048317 0.74445080 0.74579640 0.07972728 0.74471344 0.49548793 0.07968920 0.49447294 0.74612240 0.07957945 0.99452156 0.49576186 0.07939707 0.49457464 0.99578602 0.07993948 0.24470425 0.24592857 0.07972400 0.24454011 0.99625243 0.07962535 0.99496964 0.24557551 0.07989216 0.49452167 0.49579420 0.07951569 0.24437073 0.74579036 0.07961549 0.24447643 0.49568697 0.07933943 0.99462740 0.74559804 0.07973507 0.74488235 0.24538740 0.07988557 0.74448126 0.99571550 0.08005574 0.49459588 0.24567273 0.07982339 0.99493312 0.99511605 0.08033768 0.32833765 0.32822714 0.15721374 0.07782038 0.57833400 0.15674018 0.07783521 0.32829813 0.15734222 0.82791505 0.57811746 0.15716573 0.57814452 0.07875014 0.15779838 0.57802529 0.82869284 0.15757721 0.32785753 0.07893629 0.15762312 0.82773260 0.82917322 0.15750844 0.57858157 0.57834350 0.15704145 0.57899816 0.32820655 0.15723497 0.32801305 0.57855643 0.15678272 0.82864553 0.32777875 0.15753548 0.32735760 0.83008090 0.15694760 0.07791346 0.07856280 0.15777901 0.07842155 0.82790460 0.15801549 0.82833744 0.07834914 0.15794592 0.41250871 0.40990028 0.23523654 0.41175070 0.16074156 0.23686057 0.16061824 0.40992073 0.23529893 0.66175970 0.16123675 0.23704170 0.16134915 0.66091828 0.23584027 0.91090584 0.91169650 0.23715049 0.90930613 0.66218354 0.23545553 0.66101027 0.91187024 0.23693119 0.16127290 0.16082047 0.23684624 0.91079360 0.41130839 0.23660396 0.91134600 0.16130313 0.23708253 0.66224841 0.41108459 0.23653515 0.41133276 0.91195110 0.23669328 0.41182324 0.66354638 0.23467725 0.16153888 0.91186766 0.23687001 0.66134375 0.66166814 0.23660133 0.54388868 0.39988336 0.32960490 0.46458495 0.56757243 0.30166071 0.24554358 0.50909044 0.33058600 0.10091009 0.64512795 0.33020314 0.43572705 0.51603473 0.32728474 0.15097190 0.55117914 0.31737303 0.59582518 0.34141295 0.37238743 0.34728474 0.45841357 0.39741729 0.47141595 0.47080922 0.39179285 position of ions in cartesian coordinates (Angst): 11.00202433 6.36555503 0.01861039 9.61875859 8.76642447 0.01626877 8.23233731 6.36659517 0.01732773 6.84454091 8.76672433 0.02550250 12.38739026 3.96440311 0.01987185 11.00377469 1.56230486 0.03047162 9.61783618 3.96419370 0.02064348 2.68863125 1.56531888 0.02001334 15.16050135 8.76617906 0.03114360 13.77241681 6.36720486 0.01619294 12.38757712 8.76583974 0.02346563 5.45932057 6.36629109 0.01508808 8.23108168 1.56260856 0.02595949 6.84670969 3.96368156 0.01877338 5.45996794 1.56290198 0.02400426 4.07339011 3.96413628 0.01403725 12.38793518 7.16079124 2.31626980 11.00327477 4.75744537 2.31516348 9.61826307 7.16392134 2.31197498 13.77439067 4.76007551 2.30667640 11.00338818 9.56107566 2.32243472 4.07630380 2.36129210 2.31617450 8.23386613 9.56555391 2.31330848 12.39246319 2.35790218 2.32105996 8.23112170 4.76038603 2.31012260 6.84356449 7.16073324 2.31302203 5.45830097 4.75935646 2.30500182 15.16051826 7.15888668 2.31649611 9.61872790 2.35609604 2.32086850 13.77368669 9.56039856 2.32581235 6.84540881 2.35883564 2.31906202 16.54709814 9.55464292 2.33400339 5.45975679 3.15148481 4.56743837 4.06875179 5.55289492 4.55368031 2.68285508 3.15216643 4.57117102 12.38377521 5.55081580 4.56604356 6.84637726 0.75612233 4.58442357 11.00232456 7.95672442 4.57799805 4.07250261 0.75790966 4.57933184 13.77346723 7.96133680 4.57600011 9.62069316 5.55298613 4.56243293 8.23869039 3.15128712 4.56805515 6.84384566 5.55503059 4.55491619 11.00413407 3.14717958 4.57678569 8.23089185 7.97005193 4.55970636 1.29932754 0.75432358 4.58386082 5.45889882 7.94915610 4.59073114 9.61801796 0.75227211 4.58870996 6.84570372 3.93567243 6.83418891 5.45610106 1.54336593 6.88137089 4.05313290 3.93586879 6.83600149 8.23067063 1.54812051 6.88663316 5.45262857 6.34583088 6.85172872 15.15306414 8.75368708 6.88979377 13.75216592 6.35797932 6.84055109 12.38346033 8.75535525 6.88342258 2.67951644 1.54412359 6.88095457 12.37794373 3.94919245 6.87391576 10.99817669 1.54875786 6.88781937 9.62110770 3.94704363 6.87191666 9.61575925 8.75613163 6.87651072 8.24417823 6.37106468 6.81794018 6.84585721 8.75533047 6.88164515 11.00017498 6.35303069 6.87383935 8.24677189 3.83949461 9.57581739 8.29711527 5.44956731 8.76397127 5.54443380 4.88805036 9.60432071 4.69501393 6.19421946 9.59319771 7.69147403 4.95472621 9.50841115 4.72924371 5.29216654 9.22045206 8.49845887 3.27808885 10.81875308 6.39150311 4.40147455 11.54593089 7.83644795 4.52049184 11.38252734 -------------------------------------------------------------------------------------------------------- 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 4618 (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) : 0.4225699E+04 (-0.2538266E+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] -14397.581065 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006169 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65847953 Ewald energy TEWEN = 353570.71206728 -Hartree energ DENC = -404063.88361627 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.80109336 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00295352 eigenvalues EBANDS = 2477.60559574 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4225.69913017 eV energy without entropy = 4225.69617665 energy(sigma->0) = 4225.69814566 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10992 total energy-change (2. order) :-0.4328283E+04 (-0.3925198E+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] -14397.581065 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006169 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65847953 Ewald energy TEWEN = 353570.71206728 -Hartree energ DENC = -404063.88361627 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.80109336 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00362180 eigenvalues EBANDS = -1850.67792064 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -102.58371793 eV energy without entropy = -102.58733972 energy(sigma->0) = -102.58492519 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10216 total energy-change (2. order) :-0.3229507E+03 (-0.3023520E+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] -14397.581065 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006169 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65847953 Ewald energy TEWEN = 353570.71206728 -Hartree energ DENC = -404063.88361627 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.80109336 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00506501 eigenvalues EBANDS = -2173.63005042 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -425.53440449 eV energy without entropy = -425.53946950 energy(sigma->0) = -425.53609283 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10872 total energy-change (2. order) :-0.8658841E+01 (-0.8533994E+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] -14397.581065 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006169 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65847953 Ewald energy TEWEN = 353570.71206728 -Hartree energ DENC = -404063.88361627 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.80109336 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00322000 eigenvalues EBANDS = -2182.28704596 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.19324504 eV energy without entropy = -434.19646504 energy(sigma->0) = -434.19431837 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11256 total energy-change (2. order) :-0.2984658E+00 (-0.2976045E+00) number of electron 674.0000009 magnetization 69.8450605 augmentation part 188.4029131 magnetization 53.9673215 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem Tr[quadrupol] -14397.581065 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006169 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99192E+01 rms(broyden)= 0.99189E+01 rms(prec ) = 0.99919E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65847953 Ewald energy TEWEN = 353570.71206728 -Hartree energ DENC = -404063.88361627 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.80109336 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00339457 eigenvalues EBANDS = -2182.58568634 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.49171086 eV energy without entropy = -434.49510543 energy(sigma->0) = -434.49284238 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9678 total energy-change (2. order) : 0.5176492E+02 (-0.1112948E+02) number of electron 674.0000010 magnetization 66.9640090 augmentation part 199.0589487 magnetization 49.5379865 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.576485 electrons x Angstroem Tr[quadrupol] -14385.887286 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009723 eV added-field ion interaction 4.921049 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70772E+01 rms(broyden)= 0.70768E+01 rms(prec ) = 0.75004E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9494 0.9494 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.56363751 Ewald energy TEWEN = 353570.71206728 -Hartree energ DENC = -403264.42723862 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.33754395 PAW double counting = 52030.36319378 -50322.02221487 entropy T*S EENTRO = 0.01131946 eigenvalues EBANDS = -2851.21572856 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.72678676 eV energy without entropy = -382.73810622 energy(sigma->0) = -382.73055991 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11038 total energy-change (2. order) :-0.3487598E+03 (-0.3633263E+02) number of electron 674.0000009 magnetization 65.3389481 augmentation part 183.2273940 magnetization 48.1201037 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -5.727374 electrons x Angstroem Tr[quadrupol] -14403.422404 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.959653 eV added-field ion interaction -100.155594 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14589E+02 rms(broyden)= 0.14588E+02 rms(prec ) = 0.18977E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6342 1.1146 0.1538 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1252.53706366 Ewald energy TEWEN = 353570.71206728 -Hartree energ DENC = -404036.03616578 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.16949853 PAW double counting = 56211.30505720 -54539.25781306 entropy T*S EENTRO = -0.00417032 eigenvalues EBANDS = -2275.86275751 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -731.48658670 eV energy without entropy = -731.48241638 energy(sigma->0) = -731.48519659 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10059 total energy-change (2. order) : 0.2358360E+03 (-0.1019618E+02) number of electron 674.0000010 magnetization 62.6866509 augmentation part 196.4139945 magnetization 50.3602144 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 2.282960 electrons x Angstroem Tr[quadrupol] -14401.593358 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.152475 eV added-field ion interaction 60.356999 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90329E+01 rms(broyden)= 0.90326E+01 rms(prec ) = 0.10252E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6452 1.4355 0.3318 0.1683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1413.85683439 Ewald energy TEWEN = 353570.71206728 -Hartree energ DENC = -403781.44043585 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.51598650 PAW double counting = 58301.80092279 -56654.79989068 entropy T*S EENTRO = -0.01050831 eigenvalues EBANDS = -2431.23620234 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -495.65059291 eV energy without entropy = -495.64008459 energy(sigma->0) = -495.64709014 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10237 total energy-change (2. order) : 0.7536703E+02 (-0.6784880E+01) number of electron 674.0000010 magnetization 60.5762511 augmentation part 200.6046179 magnetization 49.4830184 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.392550 electrons x Angstroem Tr[quadrupol] -14381.281125 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004508 eV added-field ion interaction -8.035806 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57511E+01 rms(broyden)= 0.57510E+01 rms(prec ) = 0.76059E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6928 1.6577 0.6059 0.3817 0.1257 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.61199725 Ewald energy TEWEN = 353570.71206728 -Hartree energ DENC = -403166.15742236 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.72812073 PAW double counting = 60833.26592266 -59213.43741226 entropy T*S EENTRO = -0.01995977 eigenvalues EBANDS = -2879.93751152 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -420.28356468 eV energy without entropy = -420.26360491 energy(sigma->0) = -420.27691142 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10211 total energy-change (2. order) : 0.4911821E+02 (-0.3191929E+01) number of electron 674.0000010 magnetization 58.3717781 augmentation part 200.0702623 magnetization 41.5247296 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -1.081382 electrons x Angstroem Tr[quadrupol] -14402.264649 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.034211 eV added-field ion interaction -28.589640 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20688E+01 rms(broyden)= 0.20683E+01 rms(prec ) = 0.25867E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7303 1.9177 0.6290 0.6290 0.3486 0.1271 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.02845988 Ewald energy TEWEN = 353570.71206728 -Hartree energ DENC = -403694.47345216 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.23600258 PAW double counting = 60929.70432223 -59302.53757227 entropy T*S EENTRO = -0.03391526 eigenvalues EBANDS = -2290.75189645 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -371.16535087 eV energy without entropy = -371.13143561 energy(sigma->0) = -371.15404578 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10378 total energy-change (2. order) :-0.9164545E+01 (-0.1120146E+01) number of electron 674.0000010 magnetization 56.9464693 augmentation part 201.2845653 magnetization 40.1547036 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.589053 electrons x Angstroem Tr[quadrupol] -14400.935216 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010151 eV added-field ion interaction 17.330928 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33637E+01 rms(broyden)= 0.33633E+01 rms(prec ) = 0.44363E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7146 2.1350 0.7578 0.4803 0.4803 0.3062 0.1276 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.97308747 Ewald energy TEWEN = 353570.71206728 -Hartree energ DENC = -403616.41480482 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.10978269 PAW double counting = 61561.92006835 -59939.60387846 entropy T*S EENTRO = 0.00274653 eigenvalues EBANDS = -2417.97959787 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.32989553 eV energy without entropy = -380.33264206 energy(sigma->0) = -380.33081104 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9903 total energy-change (2. order) : 0.7078510E+01 (-0.4115915E+00) number of electron 674.0000010 magnetization 55.6551580 augmentation part 200.9815607 magnetization 39.6081435 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.290327 electrons x Angstroem Tr[quadrupol] -14397.185047 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002466 eV added-field ion interaction 6.809444 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15906E+01 rms(broyden)= 0.15905E+01 rms(prec ) = 0.16897E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6819 2.1469 0.7399 0.5626 0.5626 0.1276 0.3783 0.2556 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.45928871 Ewald energy TEWEN = 353570.71206728 -Hartree energ DENC = -403565.44129801 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.09026537 PAW double counting = 62035.55721247 -60417.53230562 entropy T*S EENTRO = -0.00840308 eigenvalues EBANDS = -2446.03884630 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.25138586 eV energy without entropy = -373.24298278 energy(sigma->0) = -373.24858483 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10026 total energy-change (2. order) :-0.1682786E+01 (-0.8150780E-01) number of electron 674.0000010 magnetization 54.3393678 augmentation part 200.8506770 magnetization 37.9824456 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.346921 electrons x Angstroem Tr[quadrupol] -14396.543635 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003521 eV added-field ion interaction 10.207004 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11057E+01 rms(broyden)= 0.11057E+01 rms(prec ) = 0.11324E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6582 2.1096 0.7103 0.7103 0.1276 0.4383 0.4383 0.4271 0.3044 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.85579410 Ewald energy TEWEN = 353570.71206728 -Hartree energ DENC = -403564.83670567 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.24363058 PAW double counting = 62089.42165326 -60471.11321872 entropy T*S EENTRO = 0.00038609 eigenvalues EBANDS = -2450.16841259 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.93417235 eV energy without entropy = -374.93455845 energy(sigma->0) = -374.93430105 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10346 total energy-change (2. order) :-0.3776958E+01 (-0.8779020E-01) number of electron 674.0000010 magnetization 50.9705763 augmentation part 200.7754816 magnetization 34.8637558 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.339947 electrons x Angstroem Tr[quadrupol] -14395.824098 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003381 eV added-field ion interaction 8.987529 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11938E+01 rms(broyden)= 0.11938E+01 rms(prec ) = 0.12765E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7100 2.0378 1.0931 1.0931 0.5801 0.4664 0.4664 0.1276 0.3090 0.2170 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.63645876 Ewald energy TEWEN = 353570.71206728 -Hartree energ DENC = -403554.24077983 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.07806991 PAW double counting = 62002.82155137 -60383.03984965 entropy T*S EENTRO = 0.00173148 eigenvalues EBANDS = -2462.63101285 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.71113023 eV energy without entropy = -378.71286171 energy(sigma->0) = -378.71170739 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11490 total energy-change (2. order) :-0.7444487E+01 (-0.1926067E+00) number of electron 674.0000010 magnetization 48.6496201 augmentation part 200.6202436 magnetization 32.7726882 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.329522 electrons x Angstroem Tr[quadrupol] -14394.384848 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003177 eV added-field ion interaction 5.762411 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12366E+01 rms(broyden)= 0.12365E+01 rms(prec ) = 0.15033E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7042 2.0203 1.2617 0.9225 0.9225 0.4950 0.4950 0.1276 0.3306 0.2336 0.2336 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.41154567 Ewald energy TEWEN = 353570.71206728 -Hartree energ DENC = -403546.62895820 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.72775305 PAW double counting = 61958.86467402 -60337.33120701 entropy T*S EENTRO = 0.00128152 eigenvalues EBANDS = -2471.86340736 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.15561771 eV energy without entropy = -386.15689924 energy(sigma->0) = -386.15604489 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10862 total energy-change (2. order) :-0.1919666E+01 (-0.1189781E+00) number of electron 674.0000010 magnetization 46.7865126 augmentation part 200.2585554 magnetization 31.6650023 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.489022 electrons x Angstroem Tr[quadrupol] -14395.504427 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006996 eV added-field ion interaction 7.092554 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73601E+00 rms(broyden)= 0.73598E+00 rms(prec ) = 0.79323E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7186 1.8561 1.8561 0.9181 0.9181 0.5119 0.5119 0.1276 0.3644 0.3644 0.2662 0.2094 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.73786928 Ewald energy TEWEN = 353570.71206728 -Hartree energ DENC = -403588.35139697 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 360.41542107 PAW double counting = 61981.63534966 -60359.39513314 entropy T*S EENTRO = 0.00286211 eigenvalues EBANDS = -2432.78295638 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.07528377 eV energy without entropy = -388.07814588 energy(sigma->0) = -388.07623781 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10385 total energy-change (2. order) :-0.3655162E+01 (-0.4905482E-01) number of electron 674.0000010 magnetization 44.5095639 augmentation part 200.2536664 magnetization 29.8572663 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.512106 electrons x Angstroem Tr[quadrupol] -14396.364929 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007672 eV added-field ion interaction 24.234612 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62053E+00 rms(broyden)= 0.62051E+00 rms(prec ) = 0.64590E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7179 2.0221 2.0221 0.8481 0.8481 0.5212 0.5212 0.4712 0.4712 0.1276 0.3017 0.2462 0.2145 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1377.87925062 Ewald energy TEWEN = 353570.71206728 -Hartree energ DENC = -403590.05030520 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.45421460 PAW double counting = 61943.54416002 -60321.14107622 entropy T*S EENTRO = -0.00807712 eigenvalues EBANDS = -2449.07131330 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.73044602 eV energy without entropy = -391.72236890 energy(sigma->0) = -391.72775364 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10980 total energy-change (2. order) :-0.2926522E+01 (-0.5327652E-01) number of electron 674.0000010 magnetization 40.2232375 augmentation part 200.3538336 magnetization 26.5695348 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.507049 electrons x Angstroem Tr[quadrupol] -14396.234112 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007521 eV added-field ion interaction 28.533838 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61182E+00 rms(broyden)= 0.61181E+00 rms(prec ) = 0.64233E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7710 2.1707 2.1707 1.0609 1.0609 0.6815 0.6815 0.5061 0.5061 0.1276 0.3303 0.2667 0.2504 0.2090 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1382.17862726 Ewald energy TEWEN = 353570.71206728 -Hartree energ DENC = -403576.76430007 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.39342462 PAW double counting = 61875.78828167 -60253.25763003 entropy T*S EENTRO = -0.01791870 eigenvalues EBANDS = -2467.64015338 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.65696803 eV energy without entropy = -394.63904933 energy(sigma->0) = -394.65099513 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12099 total energy-change (2. order) :-0.3686853E+01 (-0.1346487E+00) number of electron 674.0000010 magnetization 36.2188243 augmentation part 200.4147760 magnetization 24.2731508 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.551763 electrons x Angstroem Tr[quadrupol] -14396.464630 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008907 eV added-field ion interaction 31.050091 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60179E+00 rms(broyden)= 0.60178E+00 rms(prec ) = 0.61692E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7907 2.3323 2.3323 1.2664 1.2664 0.6667 0.6667 0.5061 0.5061 0.1276 0.3373 0.3373 0.2660 0.2486 0.2095 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1384.69349502 Ewald energy TEWEN = 353570.71206728 -Hartree energ DENC = -403574.51101515 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.03656372 PAW double counting = 61806.41093933 -60183.78881017 entropy T*S EENTRO = -0.02038544 eigenvalues EBANDS = -2473.82730912 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.34382123 eV energy without entropy = -398.32343578 energy(sigma->0) = -398.33702608 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11900 total energy-change (2. order) :-0.3461787E+01 (-0.1007219E+00) number of electron 674.0000010 magnetization 30.8431217 augmentation part 200.3787178 magnetization 20.1916972 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.540500 electrons x Angstroem Tr[quadrupol] -14396.502182 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008547 eV added-field ion interaction 27.190931 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55613E+00 rms(broyden)= 0.55612E+00 rms(prec ) = 0.57387E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8840 3.6834 2.2694 1.4507 1.4507 0.6752 0.6752 0.5092 0.5092 0.6116 0.1276 0.3398 0.2775 0.2575 0.2141 0.2094 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1380.83469567 Ewald energy TEWEN = 353570.71206728 -Hartree energ DENC = -403578.24464995 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.56385097 PAW double counting = 61747.82443224 -60124.94526917 entropy T*S EENTRO = -0.01429710 eigenvalues EBANDS = -2467.48707155 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.80560831 eV energy without entropy = -401.79131121 energy(sigma->0) = -401.80084261 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12679 total energy-change (2. order) :-0.4331358E+01 (-0.1616570E+00) number of electron 674.0000010 magnetization 24.7874790 augmentation part 200.1964487 magnetization 15.9006184 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.462958 electrons x Angstroem Tr[quadrupol] -14397.215774 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006270 eV added-field ion interaction 21.908750 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54817E+00 rms(broyden)= 0.54815E+00 rms(prec ) = 0.57165E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0020 5.8271 2.3187 1.4963 1.4963 0.7260 0.7260 0.6743 0.5071 0.5071 0.1276 0.3599 0.3417 0.2679 0.2491 0.2098 0.1962 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.55479092 Ewald energy TEWEN = 353570.71206728 -Hartree energ DENC = -403595.94806780 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.41691587 PAW double counting = 61638.73696530 -60015.04491717 entropy T*S EENTRO = -0.01533460 eigenvalues EBANDS = -2446.50001916 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.13696604 eV energy without entropy = -406.12163145 energy(sigma->0) = -406.13185451 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12821 total energy-change (2. order) :-0.3645032E+01 (-0.1814146E+00) number of electron 674.0000010 magnetization 21.3764137 augmentation part 199.9655828 magnetization 15.1566309 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.313975 electrons x Angstroem Tr[quadrupol] -14398.787491 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002884 eV added-field ion interaction 12.984793 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55178E+00 rms(broyden)= 0.55177E+00 rms(prec ) = 0.55696E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0135 6.5710 2.4425 1.5114 1.5114 0.7355 0.7355 0.6957 0.5051 0.5051 0.4038 0.1276 0.3346 0.2665 0.2488 0.2383 0.2096 0.1870 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.63422049 Ewald energy TEWEN = 353570.71206728 -Hartree energ DENC = -403627.22974470 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.68044489 PAW double counting = 61481.86126747 -59857.08185756 entropy T*S EENTRO = -0.03101261 eigenvalues EBANDS = -2408.27801682 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.78199827 eV energy without entropy = -409.75098565 energy(sigma->0) = -409.77166073 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11532 total energy-change (2. order) :-0.1643012E+01 (-0.4663167E-01) number of electron 674.0000010 magnetization 19.1178239 augmentation part 199.9313032 magnetization 14.3950729 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.175692 electrons x Angstroem Tr[quadrupol] -14399.885692 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000903 eV added-field ion interaction 5.693357 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56659E+00 rms(broyden)= 0.56659E+00 rms(prec ) = 0.57490E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9847 6.7993 2.4621 1.5236 1.5236 0.7346 0.7346 0.6896 0.5042 0.5042 0.3812 0.1276 0.3307 0.2457 0.2457 0.2647 0.2492 0.2097 0.1941 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.34476490 Ewald energy TEWEN = 353570.71206728 -Hartree energ DENC = -403641.99972736 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.34452671 PAW double counting = 61365.98753564 -59740.61068294 entropy T*S EENTRO = -0.03078052 eigenvalues EBANDS = -2387.12334697 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.42500996 eV energy without entropy = -411.39422944 energy(sigma->0) = -411.41474979 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10926 total energy-change (2. order) :-0.4963610E+00 (-0.1596077E-01) number of electron 674.0000010 magnetization 17.8060985 augmentation part 199.9075175 magnetization 14.1523202 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.085351 electrons x Angstroem Tr[quadrupol] -14400.644395 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000213 eV added-field ion interaction 1.747211 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59619E+00 rms(broyden)= 0.59618E+00 rms(prec ) = 0.60868E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9575 6.9219 2.4658 1.5312 1.5312 0.7325 0.7325 0.6862 0.5041 0.5041 0.3103 0.3103 0.1276 0.3808 0.3328 0.2655 0.2493 0.2123 0.2091 0.1843 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.39930871 Ewald energy TEWEN = 353570.71206728 -Hartree energ DENC = -403653.13986041 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.95463361 PAW double counting = 61320.58508869 -59695.08795373 entropy T*S EENTRO = -0.02618964 eigenvalues EBANDS = -2372.26909872 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.92137092 eV energy without entropy = -411.89518128 energy(sigma->0) = -411.91264104 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10550 total energy-change (2. order) :-0.3399686E+00 (-0.5256910E-02) number of electron 674.0000010 magnetization 17.4234754 augmentation part 199.8911980 magnetization 14.3861780 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.039921 electrons x Angstroem Tr[quadrupol] -14401.141323 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000047 eV added-field ion interaction 0.579003 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60851E+00 rms(broyden)= 0.60851E+00 rms(prec ) = 0.62136E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9277 6.8640 2.4661 1.5282 1.5282 0.7332 0.7332 0.6853 0.5031 0.5031 0.3214 0.3672 0.3672 0.1276 0.3724 0.3304 0.2651 0.2494 0.2118 0.2086 0.1876 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.23126733 Ewald energy TEWEN = 353570.71206728 -Hartree energ DENC = -403660.05513296 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.64833864 PAW double counting = 61305.63572233 -59680.14329508 entropy T*S EENTRO = -0.02094626 eigenvalues EBANDS = -2364.21999410 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.26133950 eV energy without entropy = -412.24039324 energy(sigma->0) = -412.25435742 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10889 total energy-change (2. order) :-0.1380972E+00 (-0.1153274E-02) number of electron 674.0000010 magnetization 19.4507630 augmentation part 199.8857275 magnetization 16.5868937 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.028773 electrons x Angstroem Tr[quadrupol] -14401.265981 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000024 eV added-field ion interaction 0.331460 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60716E+00 rms(broyden)= 0.60716E+00 rms(prec ) = 0.61932E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9523 6.7367 2.4685 1.5264 1.5264 1.2984 0.7209 0.7209 0.6755 0.5760 0.5760 0.5111 0.5111 0.1276 0.3646 0.3335 0.2702 0.2510 0.2510 0.2096 0.1908 0.1515 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.98374680 Ewald energy TEWEN = 353570.71206728 -Hartree energ DENC = -403661.84200167 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.51546428 PAW double counting = 61302.10981800 -59676.62150593 entropy T*S EENTRO = -0.01922927 eigenvalues EBANDS = -2362.18842953 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.39943673 eV energy without entropy = -412.38020746 energy(sigma->0) = -412.39302697 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11085 total energy-change (2. order) : 0.2988944E+00 (-0.3138236E-02) number of electron 674.0000010 magnetization 24.8700074 augmentation part 199.9078882 magnetization 20.9819482 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.081357 electrons x Angstroem Tr[quadrupol] -14400.608681 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000194 eV added-field ion interaction 0.937232 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59975E+00 rms(broyden)= 0.59975E+00 rms(prec ) = 0.61452E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0272 6.4015 3.4340 2.4839 1.5378 1.5378 0.8125 0.8125 0.6882 0.6882 0.6786 0.5074 0.5074 0.3962 0.1276 0.3379 0.2869 0.2869 0.2618 0.2494 0.2096 0.1917 0.1603 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.58934968 Ewald energy TEWEN = 353570.71206728 -Hartree energ DENC = -403654.27212097 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.83168891 PAW double counting = 61323.37016388 -59697.88203074 entropy T*S EENTRO = -0.02686630 eigenvalues EBANDS = -2370.37342740 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.10054234 eV energy without entropy = -412.07367604 energy(sigma->0) = -412.09158691 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14194 total energy-change (2. order) : 0.6514043E+00 (-0.1831148E-01) number of electron 674.0000010 magnetization 30.2007025 augmentation part 199.9633525 magnetization 23.2532017 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.195311 electrons x Angstroem Tr[quadrupol] -14399.066079 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001116 eV added-field ion interaction 3.415436 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53550E+00 rms(broyden)= 0.53549E+00 rms(prec ) = 0.55118E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1597 6.6540 6.5160 2.4374 1.5836 1.5836 0.8725 0.8725 0.7118 0.7118 0.7247 0.5069 0.5069 0.4950 0.1276 0.3769 0.3458 0.3187 0.2680 0.2500 0.2500 0.2096 0.1914 0.1583 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.06663130 Ewald energy TEWEN = 353570.71206728 -Hartree energ DENC = -403636.13942518 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.64955832 PAW double counting = 61376.93166223 -59751.45363550 entropy T*S EENTRO = -0.02513735 eigenvalues EBANDS = -2391.14149242 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.44913801 eV energy without entropy = -411.42400066 energy(sigma->0) = -411.44075890 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14261 total energy-change (2. order) : 0.4145701E+00 (-0.1579612E-01) number of electron 674.0000010 magnetization 32.5185425 augmentation part 199.9687105 magnetization 23.3374277 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.245368 electrons x Angstroem Tr[quadrupol] -14398.257997 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001761 eV added-field ion interaction 5.022887 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59402E+00 rms(broyden)= 0.59401E+00 rms(prec ) = 0.61251E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1736 7.7589 6.6173 2.4505 1.5769 1.5769 0.8709 0.8709 0.7421 0.7421 0.6973 0.5066 0.5066 0.4623 0.4623 0.1276 0.3396 0.3346 0.2732 0.2516 0.2516 0.2095 0.1914 0.1865 0.1589 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.67343626 Ewald energy TEWEN = 353570.71206728 -Hartree energ DENC = -403627.41879170 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.42878234 PAW double counting = 61442.62839091 -59817.40357710 entropy T*S EENTRO = -0.01017314 eigenvalues EBANDS = -2401.59533603 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.03456787 eV energy without entropy = -411.02439473 energy(sigma->0) = -411.03117683 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11567 total energy-change (2. order) : 0.4008986E+00 (-0.3363877E-02) number of electron 674.0000010 magnetization 27.9424660 augmentation part 199.9697474 magnetization 18.1486230 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.278409 electrons x Angstroem Tr[quadrupol] -14397.776136 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002268 eV added-field ion interaction 5.699252 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64976E+00 rms(broyden)= 0.64975E+00 rms(prec ) = 0.66722E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0748 7.1434 5.3796 2.4126 1.5964 1.5964 0.5363 0.8626 0.8626 0.7433 0.7089 0.7089 0.5068 0.5068 0.4758 0.4758 0.1276 0.3374 0.3296 0.2766 0.2528 0.2528 0.2096 0.1914 0.2169 0.1584 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.34929521 Ewald energy TEWEN = 353570.71206728 -Hartree energ DENC = -403621.56447113 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.01683386 PAW double counting = 61458.49583233 -59833.24314524 entropy T*S EENTRO = -0.01125564 eigenvalues EBANDS = -2408.33945925 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.63366927 eV energy without entropy = -410.62241363 energy(sigma->0) = -410.62991739 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12756 total energy-change (2. order) :-0.6679185E+00 (-0.8121157E-02) number of electron 674.0000010 magnetization 16.2469941 augmentation part 199.9679652 magnetization 7.7343210 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.191437 electrons x Angstroem Tr[quadrupol] -14399.060625 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001072 eV added-field ion interaction 4.490040 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55703E+00 rms(broyden)= 0.55703E+00 rms(prec ) = 0.57935E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1615 10.6992 2.4564 2.4564 2.3386 1.7093 1.7093 0.8856 0.8856 0.7294 0.7294 0.6917 0.6917 0.5073 0.5073 0.5716 0.1276 0.3445 0.3445 0.2982 0.2573 0.2573 0.2447 0.2096 0.1913 0.1971 0.1584 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.14127902 Ewald energy TEWEN = 353570.71206728 -Hartree energ DENC = -403636.52880393 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.03028927 PAW double counting = 61427.66289156 -59802.51379229 entropy T*S EENTRO = -0.01082392 eigenvalues EBANDS = -2391.74532812 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.30158782 eV energy without entropy = -411.29076389 energy(sigma->0) = -411.29797984 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16140 total energy-change (2. order) :-0.8266108E+00 (-0.6110191E-01) number of electron 674.0000010 magnetization 6.8608311 augmentation part 199.9083284 magnetization 3.6609120 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.112123 electrons x Angstroem Tr[quadrupol] -14402.715468 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000368 eV added-field ion interaction -1.960721 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63540E+00 rms(broyden)= 0.63536E+00 rms(prec ) = 0.66120E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3108 14.7010 2.6717 2.6717 2.3037 1.8303 1.8303 0.9823 0.9823 0.7313 0.7313 0.5076 0.5076 0.6501 0.6501 0.6238 0.1276 0.3963 0.3560 0.3295 0.2960 0.2660 0.2467 0.2467 0.2096 0.1912 0.1935 0.1584 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.69122225 Ewald energy TEWEN = 353570.71206728 -Hartree energ DENC = -403674.61218429 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.75674892 PAW double counting = 61352.41258859 -59727.83814709 entropy T*S EENTRO = -0.01768478 eigenvalues EBANDS = -2346.18344283 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.12819864 eV energy without entropy = -412.11051386 energy(sigma->0) = -412.12230372 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15288 total energy-change (2. order) :-0.8287856E+00 (-0.3203437E-01) number of electron 674.0000010 magnetization 0.6382472 augmentation part 199.9239800 magnetization -0.4144864 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.340738 electrons x Angstroem Tr[quadrupol] -14405.317892 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003397 eV added-field ion interaction -4.941907 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44300E+00 rms(broyden)= 0.44298E+00 rms(prec ) = 0.46707E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3736 17.6229 2.4898 2.4898 2.2186 1.9333 1.9333 0.9846 0.9846 0.7611 0.7611 0.6974 0.6444 0.6444 0.5075 0.5075 0.4257 0.1276 0.3514 0.3327 0.2982 0.2699 0.2467 0.2467 0.2096 0.2313 0.1584 0.1909 0.1918 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.70700778 Ewald energy TEWEN = 353570.71206728 -Hartree energ DENC = -403692.29152794 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.69435836 PAW double counting = 61304.71879571 -59680.77304146 entropy T*S EENTRO = 0.01499347 eigenvalues EBANDS = -2324.69027071 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.95698421 eV energy without entropy = -412.97197767 energy(sigma->0) = -412.96198203 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13464 total energy-change (2. order) :-0.2219335E+00 (-0.1011240E-01) number of electron 674.0000010 magnetization 0.0601071 augmentation part 199.9724178 magnetization 0.1599977 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.445995 electrons x Angstroem Tr[quadrupol] -14406.713363 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005819 eV added-field ion interaction -5.137828 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39576E+00 rms(broyden)= 0.39575E+00 rms(prec ) = 0.41330E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3409 17.8937 2.4370 2.4370 2.1973 1.9461 1.9461 0.9616 0.9616 0.7873 0.7873 0.7188 0.6306 0.6306 0.5076 0.5076 0.4006 0.1276 0.3533 0.3284 0.2599 0.2599 0.2938 0.2670 0.2460 0.2460 0.2096 0.1912 0.1935 0.1584 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.50866342 Ewald energy TEWEN = 353570.71206728 -Hartree energ DENC = -403697.53096315 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.26375336 PAW double counting = 61302.73890735 -59679.43775628 entropy T*S EENTRO = 0.00342999 eigenvalues EBANDS = -2318.38765297 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.17891769 eV energy without entropy = -413.18234769 energy(sigma->0) = -413.18006103 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10342 total energy-change (2. order) :-0.6486859E-01 (-0.6190868E-03) number of electron 674.0000010 magnetization 0.4538991 augmentation part 199.9825297 magnetization 0.7412390 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.452152 electrons x Angstroem Tr[quadrupol] -14406.744538 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005981 eV added-field ion interaction -5.208758 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38253E+00 rms(broyden)= 0.38253E+00 rms(prec ) = 0.39921E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3452 18.3311 2.3387 2.3387 2.1023 1.9950 1.9950 1.0141 1.0141 0.9024 0.9024 0.7165 0.6301 0.6301 0.5744 0.5744 0.5076 0.5076 0.4168 0.1276 0.3417 0.3413 0.2972 0.2667 0.2497 0.2497 0.2379 0.2096 0.1584 0.1911 0.1925 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.43757218 Ewald energy TEWEN = 353570.71206728 -Hartree energ DENC = -403695.26631327 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.17437141 PAW double counting = 61311.56308568 -59688.40575274 entropy T*S EENTRO = 0.00398785 eigenvalues EBANDS = -2320.41343799 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.24378629 eV energy without entropy = -413.24777414 energy(sigma->0) = -413.24511557 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11123 total energy-change (2. order) :-0.3818365E+00 (-0.1361209E-02) number of electron 674.0000010 magnetization 2.1581496 augmentation part 200.0030167 magnetization 2.4627128 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.437215 electrons x Angstroem Tr[quadrupol] -14406.423263 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005592 eV added-field ion interaction -5.036688 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34517E+00 rms(broyden)= 0.34517E+00 rms(prec ) = 0.36681E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3805 19.3203 2.4712 2.4712 2.2601 2.2601 1.7213 1.2510 1.2510 0.9680 0.9680 0.6809 0.6809 0.6367 0.6367 0.6248 0.5074 0.5074 0.4913 0.3451 0.3451 0.1276 0.3028 0.2782 0.2633 0.2485 0.2449 0.2096 0.1584 0.1910 0.1922 0.1798 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.61003047 Ewald energy TEWEN = 353570.71206728 -Hartree energ DENC = -403685.87067756 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.74640093 PAW double counting = 61342.93684682 -59720.06242911 entropy T*S EENTRO = 0.00487837 eigenvalues EBANDS = -2329.65337333 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.62562281 eV energy without entropy = -413.63050118 energy(sigma->0) = -413.62724893 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12909 total energy-change (2. order) :-0.8201675E+00 (-0.4110662E-02) number of electron 674.0000010 magnetization 2.7848728 augmentation part 200.0354289 magnetization 2.7380506 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.394599 electrons x Angstroem Tr[quadrupol] -14405.621584 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004555 eV added-field ion interaction -4.545757 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25594E+00 rms(broyden)= 0.25593E+00 rms(prec ) = 0.27863E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3719 19.7531 2.5461 2.5461 2.4084 2.4084 1.4800 1.2133 1.2133 1.0651 1.0651 0.6537 0.6537 0.6672 0.6672 0.6415 0.5074 0.5074 0.4841 0.1276 0.3577 0.3577 0.3215 0.3051 0.2718 0.2636 0.2462 0.2462 0.2096 0.1911 0.1929 0.1584 0.1686 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.10199914 Ewald energy TEWEN = 353570.71206728 -Hartree energ DENC = -403664.16172242 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.75490809 PAW double counting = 61409.40684574 -59787.12435670 entropy T*S EENTRO = 0.00095944 eigenvalues EBANDS = -2351.08712416 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.44579027 eV energy without entropy = -414.44674971 energy(sigma->0) = -414.44611009 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11086 total energy-change (2. order) :-0.3479636E+00 (-0.1448981E-02) number of electron 674.0000010 magnetization 3.5002699 augmentation part 200.0538268 magnetization 3.2614277 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.373808 electrons x Angstroem Tr[quadrupol] -14405.169143 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004088 eV added-field ion interaction -4.306245 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19792E+00 rms(broyden)= 0.19792E+00 rms(prec ) = 0.21312E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3656 19.8724 2.6435 2.6435 2.3430 2.3430 1.4608 1.2067 1.2067 1.2031 1.2031 0.6951 0.6951 0.6589 0.6589 0.6788 0.5071 0.5071 0.5839 0.5839 0.1276 0.3509 0.3509 0.3191 0.2919 0.2658 0.2506 0.2506 0.2425 0.2096 0.1911 0.1928 0.1584 0.1665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.34197767 Ewald energy TEWEN = 353570.71206728 -Hartree energ DENC = -403650.23433520 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.26899430 PAW double counting = 61438.32109330 -59816.36835116 entropy T*S EENTRO = 0.00050185 eigenvalues EBANDS = -2364.78633526 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.79375392 eV energy without entropy = -414.79425577 energy(sigma->0) = -414.79392120 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10951 total energy-change (2. order) :-0.2698704E+00 (-0.1189268E-02) number of electron 674.0000010 magnetization 3.7395579 augmentation part 200.0734085 magnetization 3.2938204 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.323434 electrons x Angstroem Tr[quadrupol] -14404.494395 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003060 eV added-field ion interaction -3.725934 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18653E+00 rms(broyden)= 0.18653E+00 rms(prec ) = 0.20400E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3551 20.1898 2.5496 2.5496 2.3188 2.3188 1.5777 1.3653 1.3653 1.1687 1.1687 0.7891 0.7891 0.6552 0.6552 0.5072 0.5072 0.6405 0.6405 0.6046 0.1276 0.3929 0.3427 0.3427 0.3017 0.2843 0.2637 0.2498 0.2486 0.2414 0.2096 0.1911 0.1928 0.1584 0.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.92331632 Ewald energy TEWEN = 353570.71206728 -Hartree energ DENC = -403632.98428437 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.91256407 PAW double counting = 61443.01996595 -59821.12328189 entropy T*S EENTRO = 0.00228548 eigenvalues EBANDS = -2382.47689044 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.06362428 eV energy without entropy = -415.06590976 energy(sigma->0) = -415.06438611 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11145 total energy-change (2. order) :-0.1097231E+00 (-0.1052121E-02) number of electron 674.0000010 magnetization 3.1430112 augmentation part 200.0916918 magnetization 2.6234418 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.263810 electrons x Angstroem Tr[quadrupol] -14403.378015 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002036 eV added-field ion interaction -11.697267 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16431E+00 rms(broyden)= 0.16431E+00 rms(prec ) = 0.17959E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3593 20.8200 2.3866 2.3866 2.4054 2.4054 1.9429 1.4139 1.4139 1.1091 1.1091 0.8899 0.8899 0.6800 0.6800 0.6582 0.6582 0.5073 0.5073 0.5835 0.5003 0.1276 0.3485 0.3485 0.3154 0.2979 0.2734 0.2652 0.2470 0.2470 0.2388 0.2096 0.1911 0.1928 0.1584 0.1660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.95300744 Ewald energy TEWEN = 353570.71206728 -Hartree energ DENC = -403613.12653134 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.70261904 PAW double counting = 61453.59204960 -59831.80438723 entropy T*S EENTRO = 0.00365446 eigenvalues EBANDS = -2394.15645997 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.17334742 eV energy without entropy = -415.17700188 energy(sigma->0) = -415.17456557 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11151 total energy-change (2. order) :-0.9939485E-01 (-0.8996947E-03) number of electron 674.0000010 magnetization 2.5373738 augmentation part 200.1071755 magnetization 2.0977740 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.232038 electrons x Angstroem Tr[quadrupol] -14402.881888 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001575 eV added-field ion interaction -6.826952 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11899E+00 rms(broyden)= 0.11899E+00 rms(prec ) = 0.12620E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3582 21.2409 2.3182 2.3182 2.5018 2.5018 2.2498 1.4692 1.4692 1.0552 1.0552 0.9692 0.9692 0.6896 0.6896 0.6639 0.6639 0.5073 0.5073 0.5888 0.5182 0.1276 0.3744 0.3507 0.3491 0.3058 0.2904 0.2651 0.2508 0.2508 0.2428 0.2096 0.2238 0.1911 0.1928 0.1584 0.1660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.82378338 Ewald energy TEWEN = 353570.71206728 -Hartree energ DENC = -403593.36289023 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.50747812 PAW double counting = 61459.19486070 -59837.47959309 entropy T*S EENTRO = 0.00203814 eigenvalues EBANDS = -2418.62111987 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.27274227 eV energy without entropy = -415.27478040 energy(sigma->0) = -415.27342164 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11008 total energy-change (2. order) :-0.1320734E+00 (-0.6889189E-03) number of electron 674.0000010 magnetization 1.8743775 augmentation part 200.1181849 magnetization 1.5285365 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.180738 electrons x Angstroem Tr[quadrupol] -14402.101766 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000956 eV added-field ion interaction -8.553137 eV (added to PSCEN) Broyden mixing: rms(total) = 0.95976E-01 rms(broyden)= 0.95974E-01 rms(prec ) = 0.10598E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3670 21.6725 2.7023 2.7023 2.4887 2.2852 2.2852 1.5326 1.5326 1.0592 1.0592 1.0221 1.0221 0.6855 0.6855 0.6843 0.6843 0.5073 0.5073 0.5734 0.5392 0.5392 0.1276 0.3496 0.3496 0.3150 0.2968 0.2752 0.2639 0.2476 0.2476 0.2402 0.2096 0.1911 0.1928 0.1584 0.1660 0.1792 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.09821830 Ewald energy TEWEN = 353570.71206728 -Hartree energ DENC = -403574.95020549 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.30805359 PAW double counting = 61461.96642925 -59840.24877119 entropy T*S EENTRO = 0.00057924 eigenvalues EBANDS = -2435.24181993 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.40481565 eV energy without entropy = -415.40539489 energy(sigma->0) = -415.40500873 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11585 total energy-change (2. order) :-0.1051691E+00 (-0.8980209E-03) number of electron 674.0000010 magnetization 1.3697068 augmentation part 200.1344014 magnetization 1.1381232 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.120799 electrons x Angstroem Tr[quadrupol] -14401.195827 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000427 eV added-field ion interaction -6.437444 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72857E-01 rms(broyden)= 0.72855E-01 rms(prec ) = 0.85910E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3887 22.1066 3.2029 3.2029 2.2870 2.2870 2.4365 1.5618 1.5618 1.0949 1.0949 1.0552 1.0552 0.7201 0.7201 0.6778 0.6778 0.6554 0.6554 0.5073 0.5073 0.5204 0.4025 0.1276 0.3472 0.3472 0.3096 0.2945 0.2669 0.2669 0.2096 0.2466 0.2466 0.2392 0.1911 0.1928 0.1584 0.1660 0.1694 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.21443975 Ewald energy TEWEN = 353570.71206728 -Hartree energ DENC = -403549.99044544 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.12834808 PAW double counting = 61468.49413541 -59846.76665599 entropy T*S EENTRO = -0.00085270 eigenvalues EBANDS = -2462.25165446 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.50998476 eV energy without entropy = -415.50913206 energy(sigma->0) = -415.50970053 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12522 total energy-change (2. order) :-0.1253035E+00 (-0.1683340E-02) number of electron 674.0000010 magnetization 1.0142517 augmentation part 200.1621074 magnetization 0.8631878 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.027660 electrons x Angstroem Tr[quadrupol] -14399.660463 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000022 eV added-field ion interaction -1.391488 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50582E-01 rms(broyden)= 0.50575E-01 rms(prec ) = 0.56227E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4098 22.6217 3.7023 3.7023 2.3055 2.3055 2.1818 1.4904 1.4904 1.4062 1.1139 1.1139 0.9389 0.9389 0.6775 0.6775 0.7086 0.7086 0.7210 0.5073 0.5073 0.5232 0.5232 0.1276 0.3571 0.3425 0.3425 0.3072 0.2941 0.2658 0.2620 0.2463 0.2463 0.2390 0.2096 0.1911 0.1928 0.1584 0.1660 0.1689 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.26080086 Ewald energy TEWEN = 353570.71206728 -Hartree energ DENC = -403509.05444767 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.90031754 PAW double counting = 61490.73947437 -59869.06344470 entropy T*S EENTRO = -0.00125474 eigenvalues EBANDS = -2508.07943456 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.63528829 eV energy without entropy = -415.63403356 energy(sigma->0) = -415.63487005 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11982 total energy-change (2. order) :-0.7723157E-01 (-0.1065012E-02) number of electron 674.0000010 magnetization 0.6470669 augmentation part 200.1805070 magnetization 0.5396106 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.042365 electrons x Angstroem Tr[quadrupol] -14398.407137 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000053 eV added-field ion interaction 1.878470 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47057E-01 rms(broyden)= 0.47052E-01 rms(prec ) = 0.49159E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4310 23.0054 5.1514 3.1080 2.3137 2.3137 2.1753 2.1753 1.3220 1.3220 1.1118 1.1118 1.0277 1.0277 0.6799 0.6799 0.7056 0.7056 0.7021 0.5073 0.5073 0.5560 0.5560 0.4034 0.1276 0.3478 0.3478 0.3067 0.3067 0.2923 0.2096 0.2630 0.2630 0.2462 0.2462 0.2391 0.1911 0.1928 0.1584 0.1660 0.1688 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.53072812 Ewald energy TEWEN = 353570.71206728 -Hartree energ DENC = -403477.73105017 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.75302450 PAW double counting = 61509.64134460 -59888.02754894 entropy T*S EENTRO = -0.00161590 eigenvalues EBANDS = -2542.54010266 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.71251986 eV energy without entropy = -415.71090396 energy(sigma->0) = -415.71198123 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11546 total energy-change (2. order) :-0.4333662E-01 (-0.7000694E-03) number of electron 674.0000010 magnetization 0.2952489 augmentation part 200.1917972 magnetization 0.2334510 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.094232 electrons x Angstroem Tr[quadrupol] -14397.369987 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000260 eV added-field ion interaction 3.897056 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44394E-01 rms(broyden)= 0.44392E-01 rms(prec ) = 0.46693E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4647 23.2887 6.7001 2.6575 2.4904 2.4904 2.3172 2.3172 1.3980 1.3980 1.1042 1.1042 1.0202 1.0202 0.7910 0.6779 0.6779 0.7188 0.7188 0.6538 0.5073 0.5073 0.5375 0.5375 0.1276 0.3726 0.3475 0.3475 0.3133 0.2946 0.2733 0.2672 0.2096 0.2550 0.2468 0.2456 0.2388 0.1911 0.1928 0.1584 0.1660 0.1688 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.54910689 Ewald energy TEWEN = 353570.71206728 -Hartree energ DENC = -403453.35989886 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.66356763 PAW double counting = 61521.62023891 -59900.03893189 entropy T*S EENTRO = -0.00164783 eigenvalues EBANDS = -2568.85099193 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.75585648 eV energy without entropy = -415.75420865 energy(sigma->0) = -415.75530720 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11280 total energy-change (2. order) :-0.5260073E-01 (-0.4558659E-03) number of electron 674.0000010 magnetization -0.0778958 augmentation part 200.1943525 magnetization -0.0944478 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.122116 electrons x Angstroem Tr[quadrupol] -14396.675742 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000436 eV added-field ion interaction 4.321565 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39130E-01 rms(broyden)= 0.39129E-01 rms(prec ) = 0.42335E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4944 23.5387 8.1187 2.6365 2.6128 2.6128 2.3189 2.3189 1.4922 1.4922 1.1045 1.1045 1.0636 1.0636 0.8436 0.6776 0.6776 0.7186 0.7186 0.7297 0.5073 0.5073 0.5808 0.5310 0.4258 0.1276 0.3438 0.3438 0.3538 0.3051 0.2936 0.2096 0.2704 0.2635 0.2509 0.2453 0.2453 0.2392 0.1911 0.1928 0.1584 0.1660 0.1688 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.97343997 Ewald energy TEWEN = 353570.71206728 -Hartree energ DENC = -403438.77369686 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.59291797 PAW double counting = 61523.05681000 -59901.45468522 entropy T*S EENTRO = -0.00164861 eigenvalues EBANDS = -2583.86429505 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.80845721 eV energy without entropy = -415.80680860 energy(sigma->0) = -415.80790767 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11424 total energy-change (2. order) :-0.6773950E-01 (-0.4068241E-03) number of electron 674.0000010 magnetization -0.2586934 augmentation part 200.1942285 magnetization -0.2118072 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.127888 electrons x Angstroem Tr[quadrupol] -14396.205147 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000478 eV added-field ion interaction 4.144252 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32849E-01 rms(broyden)= 0.32848E-01 rms(prec ) = 0.35082E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5101 23.7028 8.8682 2.9103 2.9103 2.3165 2.3165 2.3868 1.4924 1.4924 1.1059 1.1059 1.1993 1.1993 0.8460 0.8460 0.6785 0.6785 0.7153 0.7153 0.5073 0.5073 0.5846 0.5846 0.5334 0.1276 0.3879 0.3481 0.3481 0.3182 0.3091 0.2927 0.2096 0.2659 0.2659 0.2480 0.2480 0.2438 0.2389 0.1911 0.1928 0.1584 0.1660 0.1688 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.79608429 Ewald energy TEWEN = 353570.71206728 -Hartree energ DENC = -403430.01758183 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.51575254 PAW double counting = 61521.52901111 -59899.92714769 entropy T*S EENTRO = -0.00142290 eigenvalues EBANDS = -2592.43359283 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.87619671 eV energy without entropy = -415.87477380 energy(sigma->0) = -415.87572240 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11098 total energy-change (2. order) :-0.5342265E-01 (-0.2176076E-03) number of electron 674.0000010 magnetization -0.2476396 augmentation part 200.1881443 magnetization -0.1626004 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.111354 electrons x Angstroem Tr[quadrupol] -14396.164027 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000363 eV added-field ion interaction 3.608469 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27225E-01 rms(broyden)= 0.27224E-01 rms(prec ) = 0.29149E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5030 23.6194 9.1587 3.1405 3.1405 2.3147 2.3147 2.0732 1.4802 1.4802 1.3591 1.3591 1.1056 1.1056 0.8913 0.8913 0.6781 0.6781 0.7111 0.7111 0.5073 0.5073 0.6055 0.6055 0.5294 0.4472 0.1276 0.3806 0.3493 0.3493 0.3199 0.3039 0.2918 0.2661 0.2658 0.2096 0.2486 0.2462 0.2449 0.2389 0.1911 0.1928 0.1584 0.1660 0.1688 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.26041701 Ewald energy TEWEN = 353570.71206728 -Hartree energ DENC = -403430.91388714 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.46699955 PAW double counting = 61517.24669041 -59895.64484828 entropy T*S EENTRO = -0.00130271 eigenvalues EBANDS = -2591.00638878 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.92961935 eV energy without entropy = -415.92831664 energy(sigma->0) = -415.92918512 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10993 total energy-change (2. order) :-0.4055024E-01 (-0.1236880E-03) number of electron 674.0000010 magnetization -0.0353625 augmentation part 200.1814126 magnetization 0.0499521 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.094423 electrons x Angstroem Tr[quadrupol] -14396.224716 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000261 eV added-field ion interaction 3.059808 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20126E-01 rms(broyden)= 0.20126E-01 rms(prec ) = 0.21676E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5124 23.2306 8.6218 2.8518 2.2222 2.2222 2.2347 1.8927 1.8927 1.0640 1.0640 1.2022 1.2022 0.8488 0.8488 0.6701 0.6701 0.6288 0.6288 0.6198 0.6198 0.4827 0.3988 0.1388 0.3476 0.3476 0.3293 0.1588 0.1658 0.1696 0.1909 0.1925 0.2097 0.2990 0.2915 0.2931 0.2663 0.2519 0.2384 0.2471 0.2424 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.71185848 Ewald energy TEWEN = 353570.71206728 -Hartree energ DENC = -403433.80895005 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.43632833 PAW double counting = 61513.51009343 -59891.89610915 entropy T*S EENTRO = -0.00124470 eigenvalues EBANDS = -2587.58484651 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.97016959 eV energy without entropy = -415.96892489 energy(sigma->0) = -415.96975469 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12106 total energy-change (2. order) :-0.2896457E-01 (-0.2338541E-03) number of electron 674.0000010 magnetization 0.0900993 augmentation part 200.1687028 magnetization 0.1296870 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.059283 electrons x Angstroem Tr[quadrupol] -14396.546461 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000103 eV added-field ion interaction 2.274836 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11440E-01 rms(broyden)= 0.11436E-01 rms(prec ) = 0.12059E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5260 23.0368 9.7710 2.2340 2.2340 2.8792 2.3279 2.3279 1.5794 1.5794 1.0533 1.0533 1.0140 1.0140 0.6744 0.6744 0.7563 0.7563 0.7579 0.6007 0.6007 0.4919 0.4553 0.1158 0.3805 0.3393 0.3393 0.1584 0.1692 0.1660 0.1910 0.1925 0.2103 0.3254 0.2925 0.2925 0.2780 0.2663 0.2385 0.2510 0.2471 0.2422 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.92704375 Ewald energy TEWEN = 353570.71206728 -Hartree energ DENC = -403443.73214574 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.43981480 PAW double counting = 61503.64594425 -59881.97645189 entropy T*S EENTRO = -0.00132236 eigenvalues EBANDS = -2576.96471756 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.99913416 eV energy without entropy = -415.99781180 energy(sigma->0) = -415.99869337 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11293 total energy-change (2. order) :-0.4800737E-01 (-0.9654545E-04) number of electron 674.0000010 magnetization 0.0893713 augmentation part 200.1630326 magnetization 0.0909174 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.046148 electrons x Angstroem Tr[quadrupol] -14396.554871 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000062 eV added-field ion interaction 1.908509 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10606E-01 rms(broyden)= 0.10604E-01 rms(prec ) = 0.12734E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5500 23.1245 10.8863 3.1305 2.2610 2.2610 2.4444 2.4444 1.6058 1.6058 1.0556 1.0556 1.0705 1.0705 0.8629 0.8629 0.6561 0.6561 0.6303 0.6303 0.6083 0.6083 0.4948 0.1183 0.3930 0.3654 0.1585 0.1659 0.1692 0.3416 0.3406 0.1909 0.1926 0.2102 0.3214 0.2927 0.2927 0.2754 0.2653 0.2512 0.2385 0.2468 0.2421 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.56075749 Ewald energy TEWEN = 353570.71206728 -Hartree energ DENC = -403445.33173218 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.40194950 PAW double counting = 61502.08869671 -59880.41118706 entropy T*S EENTRO = -0.00144307 eigenvalues EBANDS = -2575.01688351 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.04714153 eV energy without entropy = -416.04569846 energy(sigma->0) = -416.04666050 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10805 total energy-change (2. order) :-0.3372624E-01 (-0.4256681E-04) number of electron 674.0000010 magnetization 0.0511529 augmentation part 200.1623202 magnetization 0.0403605 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.037770 electrons x Angstroem Tr[quadrupol] -14396.579281 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000042 eV added-field ion interaction 1.900091 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77007E-02 rms(broyden)= 0.77000E-02 rms(prec ) = 0.10011E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5531 23.3100 11.3299 3.4407 2.2377 2.2377 2.5921 2.1125 1.5971 1.5971 1.3979 1.0548 1.0548 0.9621 0.9188 0.9188 0.7012 0.7012 0.6752 0.6752 0.5984 0.5984 0.5210 0.5022 0.1224 0.3807 0.1586 0.1659 0.1694 0.3488 0.3488 0.3403 0.1909 0.1927 0.2101 0.3190 0.2938 0.2938 0.2702 0.2650 0.2384 0.2512 0.2470 0.2425 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.55236021 Ewald energy TEWEN = 353570.71206728 -Hartree energ DENC = -403446.18370929 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.37187927 PAW double counting = 61501.12523261 -59879.44971504 entropy T*S EENTRO = -0.00144058 eigenvalues EBANDS = -2574.15817555 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.08086777 eV energy without entropy = -416.07942719 energy(sigma->0) = -416.08038758 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9748 total energy-change (2. order) :-0.9326182E-02 (-0.1494122E-04) number of electron 674.0000010 magnetization -0.0333858 augmentation part 200.1640647 magnetization -0.0421581 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.033893 electrons x Angstroem Tr[quadrupol] -14396.602932 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000034 eV added-field ion interaction 2.008454 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48201E-02 rms(broyden)= 0.48197E-02 rms(prec ) = 0.60188E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5557 23.4953 11.5433 3.7980 2.8000 2.2072 2.2072 1.8745 1.8745 1.4844 1.4844 1.0479 1.0479 1.0364 1.0364 1.0063 0.6950 0.6950 0.7107 0.7107 0.6195 0.6195 0.5731 0.5031 0.1159 0.3864 0.3864 0.1586 0.1659 0.1693 0.3473 0.3398 0.3295 0.1910 0.1926 0.2103 0.3043 0.2937 0.2720 0.2720 0.2669 0.2384 0.2508 0.2469 0.2423 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.66073161 Ewald energy TEWEN = 353570.71206728 -Hartree energ DENC = -403446.49111221 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.36235802 PAW double counting = 61500.82647494 -59879.15696641 entropy T*S EENTRO = -0.00142111 eigenvalues EBANDS = -2573.95295937 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.09019395 eV energy without entropy = -416.08877284 energy(sigma->0) = -416.08972025 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9460 total energy-change (2. order) :-0.3065895E-02 (-0.1002308E-04) number of electron 674.0000010 magnetization -0.0254059 augmentation part 200.1662773 magnetization -0.0183210 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.027551 electrons x Angstroem Tr[quadrupol] -14396.590292 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000022 eV added-field ion interaction 0.975012 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54407E-02 rms(broyden)= 0.54405E-02 rms(prec ) = 0.74917E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3702 17.3973 8.6925 3.0831 2.3706 2.3706 2.3946 2.0457 1.6644 1.0594 1.0594 0.9690 0.9690 0.7732 0.7732 0.7167 0.7167 0.6112 0.6112 0.6057 0.6057 0.4620 0.3951 0.3671 0.1448 0.3456 0.1586 0.1722 0.1660 0.1909 0.1931 0.3257 0.3096 0.2869 0.3029 0.2657 0.2644 0.2358 0.2382 0.2470 0.2479 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.62730090 Ewald energy TEWEN = 353570.71206728 -Hartree energ DENC = -403447.06454579 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.35997322 PAW double counting = 61500.84549336 -59879.18511785 entropy T*S EENTRO = -0.00140566 eigenvalues EBANDS = -2572.33765862 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.09325985 eV energy without entropy = -416.09185419 energy(sigma->0) = -416.09279129 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7982 total energy-change (2. order) : 0.1634501E-02 (-0.4102239E-05) number of electron 674.0000010 magnetization -0.0272775 augmentation part 200.1672776 magnetization -0.0196153 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.030691 electrons x Angstroem Tr[quadrupol] -14396.584277 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000028 eV added-field ion interaction 0.719836 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28092E-02 rms(broyden)= 0.28086E-02 rms(prec ) = 0.30296E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3860 17.5728 9.3599 3.3941 2.4221 2.4221 2.3512 1.9972 1.9972 1.0595 1.0595 0.9425 0.9425 0.8488 0.8488 0.6494 0.6494 0.6463 0.6463 0.6396 0.6280 0.5268 0.4808 0.1024 0.3689 0.3689 0.1584 0.1659 0.1697 0.1908 0.1929 0.3255 0.3188 0.3079 0.2990 0.2740 0.2342 0.2388 0.2475 0.2453 0.2636 0.2665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.37211904 Ewald energy TEWEN = 353570.71206728 -Hartree energ DENC = -403447.32698343 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.36516290 PAW double counting = 61501.40738141 -59879.74505401 entropy T*S EENTRO = -0.00138359 eigenvalues EBANDS = -2571.82556825 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.09162535 eV energy without entropy = -416.09024175 energy(sigma->0) = -416.09116415 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7293 total energy-change (2. order) :-0.1491243E-02 (-0.2278022E-05) number of electron 674.0000010 magnetization -0.0010689 augmentation part 200.1667060 magnetization 0.0064416 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.027646 electrons x Angstroem Tr[quadrupol] -14396.617251 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000022 eV added-field ion interaction 0.648410 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20771E-02 rms(broyden)= 0.20768E-02 rms(prec ) = 0.22933E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3970 17.5864 9.8458 3.7897 2.3206 2.3206 2.4260 2.0414 2.0414 1.0549 1.0549 1.0678 1.0678 0.9478 0.9478 0.6645 0.6645 0.7008 0.7008 0.6084 0.6084 0.5851 0.4998 0.1044 0.3776 0.3776 0.3678 0.1585 0.1659 0.1696 0.1908 0.1929 0.3258 0.3174 0.3087 0.3002 0.2778 0.2340 0.2387 0.2475 0.2453 0.2657 0.2640 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.30069884 Ewald energy TEWEN = 353570.71206728 -Hartree energ DENC = -403448.21619167 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.36656555 PAW double counting = 61501.59263388 -59879.93088150 entropy T*S EENTRO = -0.00137894 eigenvalues EBANDS = -2570.86726334 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.09311659 eV energy without entropy = -416.09173765 energy(sigma->0) = -416.09265694 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7164 total energy-change (2. order) :-0.6913360E-03 (-0.1929314E-05) number of electron 674.0000010 magnetization 0.0133218 augmentation part 200.1662730 magnetization 0.0150617 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.025270 electrons x Angstroem Tr[quadrupol] -14396.652096 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000019 eV added-field ion interaction 0.668097 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15825E-02 rms(broyden)= 0.15822E-02 rms(prec ) = 0.18743E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3945 17.5564 10.0655 4.0445 2.3105 2.3105 2.4560 2.0487 2.0487 1.0539 1.0539 1.2368 1.2368 0.9624 0.9624 0.6611 0.6611 0.7057 0.7057 0.6192 0.5957 0.5957 0.5398 0.1012 0.4506 0.3944 0.3678 0.1585 0.1659 0.1697 0.1908 0.1929 0.3400 0.3256 0.3127 0.3028 0.2978 0.2338 0.2387 0.2451 0.2476 0.2722 0.2603 0.2655 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.32038958 Ewald energy TEWEN = 353570.71206728 -Hartree energ DENC = -403449.01149599 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.36819694 PAW double counting = 61501.52550460 -59879.86132333 entropy T*S EENTRO = -0.00137993 eigenvalues EBANDS = -2570.09640038 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.09380793 eV energy without entropy = -416.09242799 energy(sigma->0) = -416.09334795 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6644 total energy-change (2. order) :-0.3048180E-03 (-0.9248329E-06) number of electron 674.0000010 magnetization 0.0108694 augmentation part 200.1661103 magnetization 0.0091152 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.023720 electrons x Angstroem Tr[quadrupol] -14396.679248 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000016 eV added-field ion interaction 0.768655 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13038E-02 rms(broyden)= 0.13034E-02 rms(prec ) = 0.16106E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4038 17.7872 10.4211 4.1616 2.2984 2.2984 2.4372 2.0751 2.0751 1.7630 1.0267 1.0267 1.1544 0.9662 0.9662 0.6766 0.6766 0.7500 0.7163 0.7163 0.6012 0.6012 0.5862 0.5383 0.1017 0.4233 0.3684 0.3684 0.1585 0.1659 0.1697 0.1908 0.1929 0.3249 0.3196 0.3076 0.3000 0.2943 0.2332 0.2387 0.2451 0.2477 0.2722 0.2656 0.2605 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.42094940 Ewald energy TEWEN = 353570.71206728 -Hartree energ DENC = -403449.51503236 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.36918273 PAW double counting = 61501.41414120 -59879.74802096 entropy T*S EENTRO = -0.00139027 eigenvalues EBANDS = -2569.69664308 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.09411274 eV energy without entropy = -416.09272247 energy(sigma->0) = -416.09364932 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6727 total energy-change (2. order) :-0.5319494E-03 (-0.9258244E-06) number of electron 674.0000010 magnetization -0.0021424 augmentation part 200.1660638 magnetization -0.0046029 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.022074 electrons x Angstroem Tr[quadrupol] -14396.707230 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000014 eV added-field ion interaction 0.847019 eV (added to PSCEN) Broyden mixing: rms(total) = 0.88327E-03 rms(broyden)= 0.88266E-03 rms(prec ) = 0.11470E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2286 11.9852 7.6502 3.5196 2.1702 2.1702 1.9794 1.9794 1.8521 1.5975 0.9439 0.9439 1.1660 0.9681 0.6150 0.6150 0.8077 0.6652 0.6646 0.6646 0.5837 0.5837 0.4950 0.1080 0.1586 0.1658 0.1695 0.3674 0.3477 0.1926 0.2163 0.3322 0.3192 0.2390 0.2428 0.2500 0.3026 0.2939 0.2855 0.2645 0.2664 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.49931540 Ewald energy TEWEN = 353570.71206728 -Hartree energ DENC = -403450.05505624 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.36989700 PAW double counting = 61501.23465983 -59879.56673183 entropy T*S EENTRO = -0.00140036 eigenvalues EBANDS = -2569.23802909 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.09464469 eV energy without entropy = -416.09324434 energy(sigma->0) = -416.09417791 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6385 total energy-change (2. order) :-0.3916368E-03 (-0.5513181E-06) number of electron 674.0000010 magnetization -0.0116944 augmentation part 200.1662140 magnetization -0.0116870 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.020768 electrons x Angstroem Tr[quadrupol] -14396.730138 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000013 eV added-field ion interaction 0.920827 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78048E-03 rms(broyden)= 0.77981E-03 rms(prec ) = 0.85103E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2238 12.0380 7.7314 3.6201 2.2051 2.2051 2.1265 2.1265 1.7918 1.5969 0.9324 0.9324 1.1813 1.0200 0.8559 0.6187 0.6187 0.6847 0.6654 0.6654 0.6087 0.6087 0.5250 0.1029 0.1586 0.1658 0.1695 0.3671 0.1925 0.2163 0.3468 0.3392 0.3193 0.3044 0.3111 0.2939 0.2392 0.2424 0.2499 0.2603 0.2705 0.2664 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.57312563 Ewald energy TEWEN = 353570.71206728 -Hartree energ DENC = -403450.42085840 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.36994170 PAW double counting = 61501.15988354 -59879.49241181 entropy T*S EENTRO = -0.00139849 eigenvalues EBANDS = -2568.94601909 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.09503633 eV energy without entropy = -416.09363784 energy(sigma->0) = -416.09457017 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4797 total energy-change (2. order) :-0.1720361E-03 (-0.2679995E-06) number of electron 674.0000010 magnetization -0.0079248 augmentation part 200.1663367 magnetization -0.0055283 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.019714 electrons x Angstroem Tr[quadrupol] -14396.748124 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000011 eV added-field ion interaction 0.991772 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83962E-03 rms(broyden)= 0.83901E-03 rms(prec ) = 0.86482E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2234 12.0547 8.1541 3.5889 2.1649 2.1649 2.1730 2.1730 1.7875 1.7875 0.9331 0.9331 1.1539 1.1539 0.8567 0.6208 0.6208 0.7135 0.6574 0.6574 0.6324 0.6324 0.5064 0.5064 0.0948 0.3682 0.1586 0.1658 0.1694 0.3476 0.1923 0.3308 0.3196 0.2156 0.3027 0.2942 0.2844 0.2399 0.2399 0.2547 0.2477 0.2646 0.2662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.64407111 Ewald energy TEWEN = 353570.71206728 -Hartree energ DENC = -403450.67773890 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.36996293 PAW double counting = 61501.15659437 -59879.49016260 entropy T*S EENTRO = -0.00139399 eigenvalues EBANDS = -2568.75924189 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.09520837 eV energy without entropy = -416.09381438 energy(sigma->0) = -416.09474370 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4289 total energy-change (2. order) :-0.1129967E-03 (-0.1644013E-06) number of electron 674.0000010 magnetization -0.0006244 augmentation part 200.1663130 magnetization 0.0012861 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.019310 electrons x Angstroem Tr[quadrupol] -14396.754566 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000011 eV added-field ion interaction 1.029039 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49002E-03 rms(broyden)= 0.48900E-03 rms(prec ) = 0.53206E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2321 12.1107 8.3285 3.5687 2.2209 2.2209 2.3831 2.3831 1.8558 1.8558 0.9497 0.9497 1.1866 1.1866 0.8550 0.6044 0.6044 0.7369 0.7369 0.6699 0.6699 0.6262 0.5713 0.5713 0.0973 0.3842 0.3658 0.1586 0.1659 0.1694 0.3454 0.1925 0.3272 0.3196 0.2150 0.3028 0.2941 0.2842 0.2400 0.2400 0.2493 0.2547 0.2643 0.2656 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.68133925 Ewald energy TEWEN = 353570.71206728 -Hartree energ DENC = -403450.78894792 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.36993678 PAW double counting = 61501.23330316 -59879.56745212 entropy T*S EENTRO = -0.00139376 eigenvalues EBANDS = -2568.68480735 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.09532136 eV energy without entropy = -416.09392760 energy(sigma->0) = -416.09485678 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5087 total energy-change (2. order) :-0.8829073E-04 (-0.1907548E-06) number of electron 674.0000010 magnetization -0.0010268 augmentation part 200.1662686 magnetization -0.0005765 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.018865 electrons x Angstroem Tr[quadrupol] -14396.763731 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000010 eV added-field ion interaction 1.117923 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30379E-03 rms(broyden)= 0.30214E-03 rms(prec ) = 0.39561E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2287 12.1805 8.3407 3.6347 2.2252 2.2252 2.5281 2.5281 1.8582 1.8582 0.9444 0.9444 1.1967 1.1967 0.8852 0.8166 0.8166 0.5965 0.5965 0.6608 0.6608 0.6335 0.6335 0.5260 0.0974 0.4649 0.1587 0.1659 0.1694 0.3596 0.3596 0.3537 0.1924 0.2152 0.3296 0.3195 0.3028 0.2941 0.2840 0.2399 0.2399 0.2518 0.2480 0.2643 0.2658 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.77022362 Ewald energy TEWEN = 353570.71206728 -Hartree energ DENC = -403450.90544095 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.36995693 PAW double counting = 61501.27956456 -59879.61375351 entropy T*S EENTRO = -0.00139615 eigenvalues EBANDS = -2568.65726475 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.09540965 eV energy without entropy = -416.09401350 energy(sigma->0) = -416.09494427 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3142 total energy-change (2. order) :-0.4284223E-04 (-0.7055938E-07) number of electron 674.0000010 magnetization -0.0001872 augmentation part 200.1662975 magnetization 0.0002140 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.018469 electrons x Angstroem Tr[quadrupol] -14396.771771 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000010 eV added-field ion interaction 1.149517 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16538E-03 rms(broyden)= 0.16233E-03 rms(prec ) = 0.19643E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0853 10.6987 3.5719 1.6828 1.6828 2.5004 2.5004 2.1332 2.1332 1.5043 1.3823 0.9680 0.9680 1.0491 0.9001 0.8040 0.8040 0.6231 0.6231 0.6809 0.6320 0.5462 0.0822 0.4215 0.1658 0.1690 0.1886 0.1920 0.3684 0.3427 0.3427 0.3265 0.3122 0.2948 0.2876 0.2764 0.2399 0.2426 0.2481 0.2640 0.2582 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.80181797 Ewald energy TEWEN = 353570.71206728 -Hartree energ DENC = -403451.03842693 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.37002183 PAW double counting = 61501.23511700 -59879.56920259 entropy T*S EENTRO = -0.00139564 eigenvalues EBANDS = -2568.55608472 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.09545250 eV energy without entropy = -416.09405686 energy(sigma->0) = -416.09498728 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3723 total energy-change (2. order) :-0.2604374E-04 (-0.8181083E-07) number of electron 674.0000010 magnetization -0.0006057 augmentation part 200.1662921 magnetization -0.0005356 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.019632 electrons x Angstroem Tr[quadrupol] -14396.737668 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000011 eV added-field ion interaction 0.460461 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11086E-02 rms(broyden)= 0.11081E-02 rms(prec ) = 0.16316E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0871 11.0040 3.7887 2.4969 2.4969 1.7510 1.7510 2.0778 2.0778 1.6331 1.3784 1.0174 1.0174 0.9947 0.9947 0.9036 0.7300 0.7300 0.6277 0.6277 0.0123 0.6269 0.5292 0.4348 0.4164 0.1658 0.1686 0.1886 0.1917 0.3695 0.3397 0.3397 0.3160 0.2979 0.2900 0.2761 0.2761 0.2356 0.2396 0.2468 0.2579 0.2544 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.11276027 Ewald energy TEWEN = 353570.71206728 -Hartree energ DENC = -403451.14972740 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.37021914 PAW double counting = 61501.20129063 -59879.53510090 entropy T*S EENTRO = -0.00139312 eigenvalues EBANDS = -2567.75622775 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.09547854 eV energy without entropy = -416.09408542 energy(sigma->0) = -416.09501417 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2846 total energy-change (2. order) :-0.3938469E-05 (-0.2736228E-07) number of electron 674.0000010 magnetization -0.0006057 augmentation part 200.1662921 magnetization -0.0005356 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 0.020196 electrons x Angstroem Tr[quadrupol] -14396.719077 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000012 eV added-field ion interaction 0.112144 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.76444351 Ewald energy TEWEN = 353570.71206728 -Hartree energ DENC = -403451.13108599 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.37015118 PAW double counting = 61501.19828724 -59879.53210548 entropy T*S EENTRO = -0.00139238 eigenvalues EBANDS = -2567.42648114 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.09548248 eV energy without entropy = -416.09409010 energy(sigma->0) = -416.09501835 -------------------------------------------------------------------------------------------------------- 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 -73.9236 2 -73.9156 3 -73.9166 4 -73.9262 5 -73.9241 6 -73.9263 7 -73.9204 8 -73.9281 9 -73.9336 10 -73.9139 11 -73.9253 12 -73.9126 13 -73.9295 14 -73.9228 15 -73.9278 16 -73.9177 17 -74.4369 18 -74.4503 19 -74.4345 20 -74.4376 21 -74.4356 22 -74.4489 23 -74.4318 24 -74.4537 25 -74.4400 26 -74.4378 27 -74.4405 28 -74.4369 29 -74.4487 30 -74.4446 31 -74.4449 32 -74.4481 33 -74.4633 34 -74.4375 35 -74.4629 36 -74.4432 37 -74.4357 38 -74.4271 39 -74.4394 40 -74.4393 41 -74.4410 42 -74.4375 43 -74.4425 44 -74.4364 45 -74.4233 46 -74.4392 47 -74.4643 48 -74.4298 49 -73.9338 50 -73.9091 51 -73.9534 52 -73.9215 53 -73.9861 54 -73.8931 55 -73.9323 56 -73.9240 57 -73.9229 58 -73.9201 59 -73.9223 60 -73.9212 61 -73.9341 62 -73.9838 63 -73.9079 64 -73.9291 65 -38.6346 66 -39.2266 67 -39.6066 68 -40.1165 69 -76.8912 70 -76.3760 71 -75.9402 72 -75.9719 73 -94.7552 E-fermi : -0.2719 XC(G=0): -5.1530 alpha+bet : -5.3836 Fermi energy: -0.2718665596 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.2087 1.00000 2 -20.8475 1.00000 3 -20.6634 1.00000 4 -19.8727 1.00000 5 -10.9690 1.00000 6 -9.8750 1.00000 7 -9.3526 1.00000 8 -8.6354 1.00000 9 -8.5066 1.00000 10 -8.0384 1.00000 11 -8.0350 1.00000 12 -8.0327 1.00000 13 -8.0321 1.00000 14 -8.0294 1.00000 15 -8.0249 1.00000 16 -7.4033 1.00000 17 -7.3498 1.00000 18 -7.1058 1.00000 19 -7.1040 1.00000 20 -7.1003 1.00000 21 -6.9639 1.00000 22 -6.9623 1.00000 23 -6.9604 1.00000 24 -6.9575 1.00000 25 -6.9544 1.00000 26 -6.9448 1.00000 27 -6.9395 1.00000 28 -6.9380 1.00000 29 -6.9359 1.00000 30 -6.6211 1.00000 31 -6.5040 1.00000 32 -6.4978 1.00000 33 -6.4976 1.00000 34 -6.4709 1.00000 35 -6.3423 1.00000 36 -6.2199 1.00000 37 -6.2004 1.00000 38 -6.1987 1.00000 39 -6.1959 1.00000 40 -6.1918 1.00000 41 -6.1908 1.00000 42 -6.1896 1.00000 43 -6.1866 1.00000 44 -6.1858 1.00000 45 -6.1837 1.00000 46 -6.1820 1.00000 47 -6.1790 1.00000 48 -6.1775 1.00000 49 -6.1751 1.00000 50 -6.1719 1.00000 51 -6.0944 1.00000 52 -6.0886 1.00000 53 -6.0859 1.00000 54 -6.0360 1.00000 55 -6.0314 1.00000 56 -6.0294 1.00000 57 -6.0269 1.00000 58 -6.0251 1.00000 59 -6.0219 1.00000 60 -5.8733 1.00000 61 -5.8391 1.00000 62 -5.8329 1.00000 63 -5.8299 1.00000 64 -5.8266 1.00000 65 -5.8221 1.00000 66 -5.7148 1.00000 67 -5.7117 1.00000 68 -5.7070 1.00000 69 -5.7054 1.00000 70 -5.7026 1.00000 71 -5.7013 1.00000 72 -5.4381 1.00000 73 -5.3622 1.00000 74 -5.3616 1.00000 75 -5.3574 1.00000 76 -5.3557 1.00000 77 -5.3551 1.00000 78 -5.3354 1.00000 79 -5.2696 1.00000 80 -5.2618 1.00000 81 -5.2338 1.00000 82 -5.2190 1.00000 83 -5.2073 1.00000 84 -5.1959 1.00000 85 -5.1926 1.00000 86 -5.1915 1.00000 87 -5.1758 1.00000 88 -5.1594 1.00000 89 -5.1561 1.00000 90 -5.1527 1.00000 91 -5.1520 1.00000 92 -5.1505 1.00000 93 -5.1268 1.00000 94 -4.9846 1.00000 95 -4.7589 1.00000 96 -4.7555 1.00000 97 -4.7454 1.00000 98 -4.7415 1.00000 99 -4.7380 1.00000 100 -4.7321 1.00000 101 -4.6970 1.00000 102 -4.6944 1.00000 103 -4.6903 1.00000 104 -4.6866 1.00000 105 -4.6848 1.00000 106 -4.6824 1.00000 107 -4.6807 1.00000 108 -4.6804 1.00000 109 -4.6784 1.00000 110 -4.6776 1.00000 111 -4.6712 1.00000 112 -4.6480 1.00000 113 -4.5621 1.00000 114 -4.5541 1.00000 115 -4.5508 1.00000 116 -4.5492 1.00000 117 -4.5460 1.00000 118 -4.5452 1.00000 119 -4.2911 1.00000 120 -4.2828 1.00000 121 -4.2658 1.00000 122 -4.2634 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will overwrite the defaults for pbe. 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-.102E+02 -.396E-03 -.809E-04 -.166E-01 ----------------------------------------------------------------------------------------------- -.694E+02 -.490E+02 -.962E+01 -.341E-12 0.853E-13 0.302E-10 0.694E+02 0.490E+02 0.554E+01 -.231E-02 0.823E-03 0.410E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00202 6.36556 0.01861 0.001806 -0.001745 -0.009697 9.61876 8.76642 0.01627 0.001645 -0.001636 -0.004561 8.23234 6.36660 0.01733 0.001736 -0.000780 -0.009236 6.84454 8.76672 0.02550 0.001315 -0.001496 -0.005580 12.38739 3.96440 0.01987 0.001940 -0.000506 -0.007224 11.00377 1.56230 0.03047 0.000946 0.000102 -0.003704 9.61784 3.96419 0.02064 0.001313 -0.000637 -0.009422 2.68863 1.56532 0.02001 0.002236 0.002276 -0.008498 15.16050 8.76618 0.03114 0.002337 -0.001344 -0.004114 13.77242 6.36720 0.01619 0.002877 -0.000935 -0.004111 12.38758 8.76584 0.02347 0.001966 -0.001125 -0.004024 5.45932 6.36629 0.01509 0.002064 0.000314 -0.008517 8.23108 1.56261 0.02596 0.002068 -0.000584 -0.006944 6.84671 3.96368 0.01877 0.002478 -0.000424 -0.012128 5.45997 1.56290 0.02400 0.000321 -0.000855 -0.009255 4.07339 3.96414 0.01404 0.000377 -0.001761 -0.012336 12.38794 7.16079 2.31627 0.001990 -0.000480 -0.006477 11.00327 4.75745 2.31516 0.004126 -0.001224 -0.015044 9.61826 7.16392 2.31197 0.002906 0.001357 -0.008050 13.77439 4.76008 2.30668 0.000536 -0.000255 -0.008293 11.00339 9.56108 2.32243 0.001335 0.001098 -0.006512 4.07630 2.36129 2.31617 -0.002108 -0.000888 -0.010956 8.23387 9.56555 2.31331 -0.001513 0.007897 -0.018447 12.39246 2.35790 2.32106 -0.003475 0.000731 -0.008335 8.23112 4.76039 2.31012 -0.002531 -0.003517 -0.010309 6.84356 7.16073 2.31302 -0.001782 0.000538 -0.004096 5.45830 4.75936 2.30500 -0.006450 -0.001189 -0.019420 15.16052 7.15889 2.31650 0.001248 -0.000259 -0.003343 9.61873 2.35610 2.32087 -0.001831 0.002545 -0.006849 13.77369 9.56040 2.32581 0.001579 -0.000217 -0.005203 6.84541 2.35884 2.31906 0.001595 -0.000616 -0.012954 16.54710 9.55464 2.33400 -0.000474 -0.000390 -0.005570 5.45976 3.15148 4.56744 -0.006457 -0.004153 -0.020844 4.06875 5.55289 4.55368 -0.002768 -0.000597 -0.004213 2.68286 3.15217 4.57117 -0.005996 -0.001282 -0.013603 12.38378 5.55082 4.56604 -0.001438 0.001910 -0.006500 6.84638 0.75612 4.58442 0.001379 0.000078 -0.008132 11.00232 7.95672 4.57800 -0.000556 -0.001956 -0.010288 4.07250 0.75791 4.57933 -0.002725 -0.003658 -0.011447 13.77347 7.96134 4.57600 -0.000622 0.000839 -0.004390 9.62069 5.55299 4.56243 0.000526 -0.005098 -0.009208 8.23869 3.15129 4.56806 0.003992 0.000691 -0.013501 6.84385 5.55503 4.55492 -0.008080 0.003370 -0.013777 11.00413 3.14718 4.57679 -0.008675 0.006625 0.001862 8.23089 7.97005 4.55971 0.000299 0.006720 -0.009833 1.29933 0.75432 4.58386 -0.000066 -0.002589 -0.010897 5.45890 7.94916 4.59073 0.000118 -0.002185 -0.002840 9.61802 0.75227 4.58871 -0.001439 0.000327 -0.005634 6.84570 3.93567 6.83419 -0.025666 -0.004871 -0.064461 5.45610 1.54337 6.88137 -0.000168 -0.002763 -0.013244 4.05313 3.93587 6.83600 -0.002675 -0.006159 -0.014749 8.23067 1.54812 6.88663 0.000079 -0.003317 -0.022662 5.45263 6.34583 6.85173 -0.009160 -0.006629 0.008253 15.15306 8.75369 6.88979 -0.003403 -0.000211 -0.009771 13.75217 6.35798 6.84055 -0.003656 -0.002582 -0.005774 12.38346 8.75536 6.88342 -0.000247 -0.001930 -0.009530 2.67952 1.54412 6.88095 -0.001638 -0.001362 -0.013412 12.37794 3.94919 6.87392 -0.002773 -0.000747 -0.011780 10.99818 1.54876 6.88782 -0.004172 0.005661 -0.013932 9.62111 3.94704 6.87192 0.013229 0.007623 -0.047820 9.61576 8.75613 6.87651 -0.004702 0.001035 -0.017395 8.24418 6.37106 6.81794 0.006076 -0.091058 0.205792 6.84586 8.75533 6.88165 0.000612 -0.002453 -0.015815 11.00017 6.35303 6.87384 0.001977 -0.002334 -0.008234 8.24677 3.83949 9.57582 -0.988901 1.270738 0.353025 8.29712 5.44957 8.76397 -0.863293 -0.253215 1.205597 5.54443 4.88805 9.60432 -0.144595 0.122903 -0.011308 4.69501 6.19422 9.59320 -0.101721 -0.051681 0.092223 7.69147 4.95473 9.50841 1.786196 -0.587802 -2.237593 4.72924 5.29217 9.22045 0.231610 0.120003 0.151671 8.49846 3.27809 10.81875 0.202880 -0.324496 0.133729 6.39150 4.40147 11.54593 0.166825 -0.093280 0.434459 7.83645 4.52049 11.38253 -0.242782 -0.084112 0.345185 ----------------------------------------------------------------------------------- total drift: -0.000384 0.000011 0.016646 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -453.8200562641 eV energy without entropy= -453.8186638816 energy(sigma->0) = -453.81959214 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 7.203 7.791 3 0.374 0.214 7.203 7.791 4 0.375 0.214 7.202 7.792 5 0.375 0.214 7.203 7.792 6 0.376 0.214 7.203 7.793 7 0.375 0.214 7.203 7.792 8 0.375 0.214 7.202 7.791 9 0.376 0.215 7.202 7.792 10 0.375 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 0.376 0.214 7.202 7.792 14 0.375 0.214 7.203 7.792 15 0.375 0.215 7.202 7.792 16 0.375 0.214 7.203 7.791 17 0.365 0.273 7.198 7.836 18 0.366 0.274 7.197 7.836 19 0.365 0.273 7.198 7.836 20 0.365 0.274 7.198 7.838 21 0.365 0.273 7.198 7.836 22 0.366 0.274 7.197 7.837 23 0.365 0.273 7.199 7.837 24 0.366 0.274 7.196 7.836 25 0.366 0.274 7.198 7.837 26 0.365 0.273 7.198 7.837 27 0.366 0.274 7.198 7.838 28 0.365 0.273 7.198 7.837 29 0.365 0.273 7.196 7.835 30 0.366 0.273 7.197 7.836 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 7.836 34 0.366 0.274 7.199 7.840 35 0.366 0.275 7.194 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 7.197 7.835 40 0.365 0.273 7.197 7.836 41 0.366 0.274 7.198 7.838 42 0.366 0.274 7.198 7.838 43 0.367 0.275 7.198 7.840 44 0.366 0.274 7.198 7.838 45 0.366 0.273 7.202 7.841 46 0.365 0.273 7.197 7.836 47 0.366 0.274 7.192 7.832 48 0.365 0.273 7.198 7.836 49 0.372 0.215 7.217 7.804 50 0.375 0.213 7.204 7.793 51 0.368 0.212 7.210 7.790 52 0.375 0.214 7.202 7.792 53 0.362 0.216 7.206 7.784 54 0.374 0.213 7.206 7.793 55 0.376 0.214 7.209 7.799 56 0.375 0.215 7.202 7.792 57 0.375 0.214 7.202 7.792 58 0.375 0.214 7.203 7.793 59 0.375 0.214 7.201 7.791 60 0.376 0.217 7.209 7.802 61 0.376 0.216 7.201 7.793 62 0.384 0.229 7.213 7.826 63 0.374 0.213 7.205 7.792 64 0.375 0.215 7.203 7.793 65 0.908 0.598 0.278 1.784 66 1.049 0.566 0.270 1.885 67 1.148 0.633 0.344 2.124 68 1.175 0.625 0.350 2.150 69 0.153 0.624 0.000 0.777 70 0.148 0.638 0.000 0.786 71 0.153 0.627 0.000 0.780 72 0.154 0.625 0.000 0.780 73 0.525 0.678 0.101 1.304 -------------------------------------------------- tot 29.10 21.23 462.20 512.53 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): 5869.297 User time (sec): 4986.231 System time (sec): 883.066 Elapsed time (sec): 5873.136 Maximum memory used (kb): 217044. Average memory used (kb): N/A Minor page faults: 238931 Major page faults: 0 Voluntary context switches: 3100