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 23:38:52 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 2.80 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 2.79 29 2.80 30 2.80 14 0.411 0.413 0.001- 7 2.77 13 2.77 15 2.77 16 2.77 3 2.77 12 2.77 27 2.79 25 2.79 31 2.80 15 0.411 0.163 0.001- 2 2.77 11 2.77 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 30 2.77 21 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 2.75 44 2.76 23 2.77 22 2.77 20 2.77 18 2.77 46 2.77 29 2.77 32 2.78 6 2.79 8 2.80 5 2.81 25 0.495 0.496 0.080- 43 2.76 41 2.76 18 2.77 42 2.77 26 2.77 31 2.77 27 2.77 19 2.78 29 2.78 7 2.79 14 2.79 3 2.80 26 0.244 0.746 0.080- 43 2.76 45 2.76 32 2.76 28 2.77 27 2.77 25 2.77 19 2.77 23 2.78 47 2.78 4 2.80 12 2.80 3 2.80 27 0.244 0.496 0.079- 43 2.76 34 2.76 22 2.77 28 2.77 20 2.77 26 2.77 31 2.77 25 2.77 33 2.78 14 2.79 16 2.79 12 2.80 28 0.995 0.746 0.080- 34 2.75 32 2.77 26 2.77 40 2.77 27 2.77 20 2.77 17 2.77 30 2.77 47 2.78 9 2.79 10 2.80 12 2.80 29 0.745 0.245 0.080- 42 2.75 44 2.76 30 2.77 18 2.77 31 2.77 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 29 2.77 21 2.77 48 2.77 31 2.77 17 2.77 28 2.77 32 2.77 9 2.80 11 2.80 13 2.80 31 0.495 0.246 0.080- 33 2.76 42 2.76 22 2.77 21 2.77 30 2.77 27 2.77 25 2.77 29 2.77 37 2.78 13 2.79 15 2.80 14 2.80 32 0.995 0.995 0.080- 46 2.76 48 2.76 26 2.76 28 2.77 47 2.77 30 2.77 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 2.77 33 2.78 40 2.78 51 2.80 53 2.80 55 2.80 35 0.078 0.328 0.157- 24 2.75 51 2.76 44 2.77 22 2.77 46 2.77 39 2.77 36 2.77 34 2.77 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 2.78 50 2.80 52 2.80 56 2.80 38 0.578 0.829 0.158- 21 2.77 17 2.77 19 2.77 40 2.77 45 2.77 41 2.77 37 2.77 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 19 2.77 62 2.77 42 2.77 38 2.77 44 2.77 43 2.78 45 2.79 64 2.81 60 2.81 42 0.579 0.328 0.157- 29 2.75 31 2.76 44 2.77 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 2.77 41 2.78 42 2.78 45 2.79 62 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 2.77 18 2.78 58 2.79 60 2.80 59 2.81 45 0.327 0.830 0.157- 23 2.76 46 2.76 26 2.76 19 2.76 39 2.76 38 2.77 47 2.77 62 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 45 2.77 40 2.77 53 2.77 48 2.77 46 2.78 28 2.78 26 2.78 63 2.80 54 2.81 48 0.828 0.078 0.158- 32 2.76 40 2.77 44 2.77 42 2.77 46 2.77 30 2.77 37 2.77 47 2.77 29 2.78 59 2.80 52 2.80 54 2.80 49 0.412 0.410 0.235- 52 2.76 50 2.77 33 2.77 42 2.77 60 2.78 53 2.78 51 2.79 43 2.80 62 2.81 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 49 2.78 63 2.78 51 2.79 55 2.79 62 2.79 34 2.80 43 2.80 54 0.911 0.912 0.237- 52 2.76 56 2.77 59 2.77 55 2.78 53 2.78 63 2.78 48 2.80 47 2.81 40 2.81 55 0.909 0.662 0.235- 64 2.75 56 2.76 58 2.77 36 2.77 40 2.77 54 2.78 53 2.79 51 2.79 34 2.80 56 0.661 0.912 0.237- 55 2.76 50 2.76 61 2.77 52 2.77 54 2.77 64 2.77 37 2.80 38 2.80 40 2.81 57 0.161 0.161 0.237- 51 2.76 63 2.76 61 2.77 59 2.77 50 2.78 58 2.78 46 2.79 39 2.80 35 2.81 58 0.911 0.411 0.237- 60 2.76 51 2.76 59 2.77 64 2.77 55 2.77 57 2.78 44 2.79 35 2.81 36 2.81 59 0.911 0.161 0.237- 60 2.77 52 2.77 57 2.77 58 2.77 63 2.77 54 2.77 48 2.80 46 2.80 44 2.81 60 0.662 0.411 0.237- 58 2.76 59 2.77 52 2.77 64 2.77 66 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 0.663 0.235- 66 2.17 61 2.75 64 2.76 63 2.77 41 2.77 45 2.77 60 2.79 43 2.79 53 2.79 49 2.81 63 0.162 0.912 0.237- 57 2.76 62 2.77 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 0.542 0.400 0.330- 69 1.23 71 1.35 66 1.79 73 1.95 66 0.464 0.567 0.303- 69 1.02 65 1.79 62 2.17 60 2.77 67 0.245 0.509 0.331- 70 0.98 68 1.55 68 0.101 0.645 0.330- 70 0.97 67 1.55 69 0.438 0.516 0.326- 66 1.02 65 1.23 70 0.151 0.552 0.317- 68 0.97 67 0.98 71 0.597 0.341 0.372- 65 1.35 72 0.348 0.458 0.398- 73 0.469 0.472 0.392- 65 1.95 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) 0.660863440 0.662967910 0.000634250 0.411070740 0.913021170 0.000556710 0.410991640 0.663079440 0.000590870 0.160831740 0.913051030 0.000875070 0.910856670 0.412891560 0.000679710 0.911146390 0.162715150 0.001046360 0.661062820 0.412869860 0.000704860 0.160994340 0.163030340 0.000681930 0.910931980 0.912995230 0.001070320 0.910658970 0.663141800 0.000555050 0.660839900 0.912960710 0.000805920 0.160891520 0.663049660 0.000514230 0.661046260 0.162745370 0.000889210 0.411145790 0.412816980 0.000638830 0.411083500 0.162773750 0.000818930 0.160976010 0.412861660 0.000474790 0.744453690 0.745795360 0.079722240 0.744716700 0.495486900 0.079681890 0.494473580 0.746127560 0.079573420 0.994523630 0.495761400 0.079391190 0.494573160 0.995788180 0.079934750 0.244700150 0.245922420 0.079714610 0.244531690 0.996263660 0.079615140 0.994966720 0.245571470 0.079884500 0.494518620 0.495788780 0.079510210 0.244367520 0.745789840 0.079614110 0.244466680 0.495685450 0.079327510 0.994631750 0.745596650 0.079733750 0.744878160 0.245390630 0.079881760 0.744484070 0.995714630 0.080052450 0.494597520 0.245669240 0.079813310 0.994935140 0.995111560 0.080334650 0.328328390 0.328216810 0.157196140 0.077816930 0.578330910 0.156737470 0.077822440 0.328293300 0.157330280 0.827909040 0.578119510 0.157160410 0.578148200 0.078749750 0.157791790 0.578028350 0.828685040 0.157569690 0.327856090 0.078926000 0.157614090 0.827731210 0.829172540 0.157505380 0.578585950 0.578329570 0.157038150 0.579005890 0.328207160 0.157227870 0.327991540 0.578558560 0.156777390 0.828616070 0.327794800 0.157538480 0.327356450 0.830083090 0.156942790 0.077914510 0.078553950 0.157771040 0.078426480 0.827890340 0.158018060 0.828334720 0.078348050 0.157941510 0.412495170 0.409880630 0.235211530 0.411753880 0.160732220 0.236849480 0.160624840 0.409896780 0.235287930 0.661761190 0.161230270 0.237032220 0.161346000 0.660877940 0.235863080 0.910897700 0.911694950 0.237143320 0.909298550 0.662173190 0.235450550 0.661009740 0.911863790 0.236923580 0.161271640 0.160811460 0.236835500 0.910786410 0.411302730 0.236594660 0.911331590 0.161314900 0.237071470 0.662212390 0.411106150 0.236546310 0.411325840 0.911952640 0.236681130 0.411941290 0.663298760 0.234844400 0.161538590 0.911861450 0.236859030 0.661352350 0.661661310 0.236596390 0.542408770 0.400347820 0.330461450 0.463848390 0.566944990 0.302553340 0.245103190 0.509401040 0.330593150 0.100772360 0.645024220 0.330281630 0.438317180 0.515826840 0.326162740 0.151234380 0.551528910 0.317463270 0.596873400 0.340616910 0.371558030 0.348281430 0.458163100 0.397680070 0.469295090 0.472111770 0.391754070 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) 0.66086344 0.66296791 0.00063425 0.41107074 0.91302117 0.00055671 0.41099164 0.66307944 0.00059087 0.16083174 0.91305103 0.00087507 0.91085667 0.41289156 0.00067971 0.91114639 0.16271515 0.00104636 0.66106282 0.41286986 0.00070486 0.16099434 0.16303034 0.00068193 0.91093198 0.91299523 0.00107032 0.91065897 0.66314180 0.00055505 0.66083990 0.91296071 0.00080592 0.16089152 0.66304966 0.00051423 0.66104626 0.16274537 0.00088921 0.41114579 0.41281698 0.00063883 0.41108350 0.16277375 0.00081893 0.16097601 0.41286166 0.00047479 0.74445369 0.74579536 0.07972224 0.74471670 0.49548690 0.07968189 0.49447358 0.74612756 0.07957342 0.99452363 0.49576140 0.07939119 0.49457316 0.99578818 0.07993475 0.24470015 0.24592242 0.07971461 0.24453169 0.99626366 0.07961514 0.99496672 0.24557147 0.07988450 0.49451862 0.49578878 0.07951021 0.24436752 0.74578984 0.07961411 0.24446668 0.49568545 0.07932751 0.99463175 0.74559665 0.07973375 0.74487816 0.24539063 0.07988176 0.74448407 0.99571463 0.08005245 0.49459752 0.24566924 0.07981331 0.99493514 0.99511156 0.08033465 0.32832839 0.32821681 0.15719614 0.07781693 0.57833091 0.15673747 0.07782244 0.32829330 0.15733028 0.82790904 0.57811951 0.15716041 0.57814820 0.07874975 0.15779179 0.57802835 0.82868504 0.15756969 0.32785609 0.07892600 0.15761409 0.82773121 0.82917254 0.15750538 0.57858595 0.57832957 0.15703815 0.57900589 0.32820716 0.15722787 0.32799154 0.57855856 0.15677739 0.82861607 0.32779480 0.15753848 0.32735645 0.83008309 0.15694279 0.07791451 0.07855395 0.15777104 0.07842648 0.82789034 0.15801806 0.82833472 0.07834805 0.15794151 0.41249517 0.40988063 0.23521153 0.41175388 0.16073222 0.23684948 0.16062484 0.40989678 0.23528793 0.66176119 0.16123027 0.23703222 0.16134600 0.66087794 0.23586308 0.91089770 0.91169495 0.23714332 0.90929855 0.66217319 0.23545055 0.66100974 0.91186379 0.23692358 0.16127164 0.16081146 0.23683550 0.91078641 0.41130273 0.23659466 0.91133159 0.16131490 0.23707147 0.66221239 0.41110615 0.23654631 0.41132584 0.91195264 0.23668113 0.41194129 0.66329876 0.23484440 0.16153859 0.91186145 0.23685903 0.66135235 0.66166131 0.23659639 0.54240877 0.40034782 0.33046145 0.46384839 0.56694499 0.30255334 0.24510319 0.50940104 0.33059315 0.10077236 0.64502422 0.33028163 0.43831718 0.51582684 0.32616274 0.15123438 0.55152891 0.31746327 0.59687340 0.34061691 0.37155803 0.34828143 0.45816310 0.39768007 0.46929509 0.47211177 0.39175407 position of ions in cartesian coordinates (Angst): 11.00205504 6.36551048 0.01842649 9.61878614 8.76640594 0.01617377 8.23236991 6.36658134 0.01716620 6.84457717 8.76669264 0.02542289 12.38741920 3.96439332 0.01974722 11.00379110 1.56231543 0.03039928 9.61785974 3.96418496 0.02047788 2.68867837 1.56534173 0.01981171 15.16055340 8.76615688 0.03109538 13.77247679 6.36718009 0.01612554 12.38761642 8.76582543 0.02341392 5.45937007 6.36629541 0.01493962 8.23112376 1.56260558 0.02583370 6.84676174 3.96367724 0.01855955 5.45996922 1.56287808 0.02379189 4.07340236 3.96410623 0.01379379 12.38796145 7.16078125 2.31612337 11.00330521 4.75743548 2.31495111 9.61829877 7.16397088 2.31179979 13.77441107 4.76007110 2.30650557 11.00338374 9.56109640 2.32229730 4.07622425 2.36123305 2.31590170 8.23383503 9.56566174 2.31301186 12.39240842 2.35786339 2.32083742 8.23105784 4.76033399 2.30996339 6.84352602 7.16072825 2.31298193 5.45818444 4.75934186 2.30465551 15.16055878 7.15887333 2.31645776 9.61869935 2.35612705 2.32075781 13.77371303 9.56039020 2.32571677 6.84540765 2.35880214 2.31876917 16.54709564 9.55459981 2.33391536 5.45959686 3.15138563 4.56692704 4.06869641 5.55286525 4.55360157 2.68268673 3.15212005 4.57082413 12.38371994 5.55083548 4.56588900 6.84641590 0.75611859 4.58423211 11.00231525 7.95664953 4.57777957 4.07242960 0.75781086 4.57906950 13.77344805 7.96133027 4.57591121 9.62066450 5.55285238 4.56233705 8.23877948 3.15129297 4.56784888 6.84361899 5.55505104 4.55476135 11.00389642 3.14733368 4.57687285 8.23089124 7.97007295 4.55956661 1.29929012 0.75423861 4.58362927 5.45887443 7.94901919 4.59080580 9.61798176 0.75226165 4.58858184 6.84544468 3.93548376 6.83346230 5.45608454 1.54327625 6.88104870 4.05307331 3.93563883 6.83568191 8.23065123 1.54805830 6.88635774 5.45237002 6.34544356 6.85239140 15.15296530 8.75367219 6.88958546 13.75202451 6.35787995 6.84040641 12.38341870 8.75529332 6.88320149 2.67945252 1.54403708 6.88064255 12.37783264 3.94913811 6.87364557 10.99808218 1.54887087 6.88749805 9.62082787 3.94725064 6.87224088 9.61569107 8.75614641 6.87615773 8.24411437 6.36868715 6.82279629 6.84581957 8.75527085 6.88132615 11.00023247 6.35296511 6.87369583 8.23293898 3.84395414 9.60070224 8.28547092 5.44354292 8.78990432 5.54127304 4.89103260 9.60452844 4.69291191 6.19322349 9.59547803 7.71903812 4.95273015 9.47581434 4.73409273 5.29552487 9.22307375 8.50566757 3.27044564 10.79465701 6.40116485 4.39906965 11.55356529 7.82015481 4.53299832 11.38140069 -------------------------------------------------------------------------------------------------------- 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 4616 (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) : 0.4226989E+04 (-0.2538445E+05) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem Tr[quadrupol] -14398.423899 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005080 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65739061 Ewald energy TEWEN = 353627.00994326 -Hartree energ DENC = -404117.14052433 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.89180062 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00236855 eigenvalues EBANDS = 2475.76577701 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4226.98931272 eV energy without entropy = 4226.98694417 energy(sigma->0) = 4226.98852321 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11008 total energy-change (2. order) :-0.4329780E+04 (-0.3928888E+04) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem Tr[quadrupol] -14398.423899 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005080 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65739061 Ewald energy TEWEN = 353627.00994326 -Hartree energ DENC = -404117.14052433 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.89180062 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00481018 eigenvalues EBANDS = -1854.01692981 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -102.79095246 eV energy without entropy = -102.79576264 energy(sigma->0) = -102.79255586 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10224 total energy-change (2. order) :-0.3228497E+03 (-0.3023020E+03) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem Tr[quadrupol] -14398.423899 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005080 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65739061 Ewald energy TEWEN = 353627.00994326 -Hartree energ DENC = -404117.14052433 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.89180062 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00094825 eigenvalues EBANDS = -2176.86280966 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -425.64069424 eV energy without entropy = -425.64164250 energy(sigma->0) = -425.64101033 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10840 total energy-change (2. order) :-0.8612413E+01 (-0.8467426E+01) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem Tr[quadrupol] -14398.423899 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005080 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65739061 Ewald energy TEWEN = 353627.00994326 -Hartree energ DENC = -404117.14052433 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.89180062 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01196488 eigenvalues EBANDS = -2185.48623954 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.25310750 eV energy without entropy = -434.26507238 energy(sigma->0) = -434.25709579 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11112 total energy-change (2. order) :-0.3018711E+00 (-0.3010487E+00) number of electron 674.0000009 magnetization 69.8681491 augmentation part 188.3070437 magnetization 53.6793302 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem Tr[quadrupol] -14398.423899 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005080 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99132E+01 rms(broyden)= 0.99128E+01 rms(prec ) = 0.99885E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65739061 Ewald energy TEWEN = 353627.00994326 -Hartree energ DENC = -404117.14052433 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.89180062 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01198740 eigenvalues EBANDS = -2185.78813316 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.55497859 eV energy without entropy = -434.56696599 energy(sigma->0) = -434.55897439 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9693 total energy-change (2. order) : 0.4815730E+02 (-0.1106562E+02) number of electron 674.0000010 magnetization 67.1899378 augmentation part 199.2845656 magnetization 50.0289659 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.790149 electrons x Angstroem Tr[quadrupol] -14385.558774 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018265 eV added-field ion interaction 6.758338 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72527E+01 rms(broyden)= 0.72523E+01 rms(prec ) = 0.77846E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9036 0.9036 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.39238404 Ewald energy TEWEN = 353627.00994326 -Hartree energ DENC = -403286.29854883 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.83193886 PAW double counting = 52021.11881294 -50312.98249309 entropy T*S EENTRO = 0.01236788 eigenvalues EBANDS = -2890.43272150 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.39768312 eV energy without entropy = -386.41005100 energy(sigma->0) = -386.40180575 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11278 total energy-change (2. order) :-0.4131115E+03 (-0.4371433E+02) number of electron 674.0000008 magnetization 65.7184805 augmentation part 181.4771981 magnetization 46.1153374 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -6.328487 electrons x Angstroem Tr[quadrupol] -14391.116533 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.171664 eV added-field ion interaction -318.474630 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15769E+02 rms(broyden)= 0.15769E+02 rms(prec ) = 0.20787E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5891 1.0505 0.1276 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1034.00601777 Ewald energy TEWEN = 353627.00994326 -Hartree energ DENC = -404042.64415664 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.43933974 PAW double counting = 55864.01786807 -54188.85073589 entropy T*S EENTRO = -0.01588900 eigenvalues EBANDS = -2179.42217746 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -799.50915686 eV energy without entropy = -799.49326785 energy(sigma->0) = -799.50386052 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9959 total energy-change (2. order) : 0.3044802E+03 (-0.1019404E+02) number of electron 674.0000010 magnetization 62.8735713 augmentation part 195.5726480 magnetization 51.1765107 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 1.799008 electrons x Angstroem Tr[quadrupol] -14399.502163 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.094682 eV added-field ion interaction 79.798105 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91168E+01 rms(broyden)= 0.91165E+01 rms(prec ) = 0.10177E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6178 1.3743 0.3171 0.1620 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1433.35573354 Ewald energy TEWEN = 353627.00994326 -Hartree energ DENC = -403824.15948167 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.04241011 PAW double counting = 57850.90444149 -56199.68293290 entropy T*S EENTRO = -0.01040346 eigenvalues EBANDS = -2468.43935010 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -495.02900640 eV energy without entropy = -495.01860294 energy(sigma->0) = -495.02553858 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10209 total energy-change (2. order) : 0.5331621E+02 (-0.6631073E+01) number of electron 674.0000009 magnetization 60.7154494 augmentation part 199.3176637 magnetization 49.3059492 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.950271 electrons x Angstroem Tr[quadrupol] -14378.206362 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.026418 eV added-field ion interaction -33.645176 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67577E+01 rms(broyden)= 0.67575E+01 rms(prec ) = 0.92724E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6874 1.6351 0.6362 0.3602 0.1181 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1319.98071719 Ewald energy TEWEN = 353627.00994326 -Hartree energ DENC = -403211.92637654 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.79803288 PAW double counting = 60562.53481284 -58940.75943340 entropy T*S EENTRO = -0.00704682 eigenvalues EBANDS = -2889.29408177 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -441.71279905 eV energy without entropy = -441.70575223 energy(sigma->0) = -441.71045011 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10313 total energy-change (2. order) : 0.6586266E+02 (-0.3469797E+01) number of electron 674.0000010 magnetization 58.6109319 augmentation part 199.4578786 magnetization 42.7770706 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -1.937373 electrons x Angstroem Tr[quadrupol] -14412.467672 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.109807 eV added-field ion interaction -51.253184 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24785E+01 rms(broyden)= 0.24781E+01 rms(prec ) = 0.32735E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7027 1.7204 0.6771 0.6771 0.3194 0.1196 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1302.28931986 Ewald energy TEWEN = 353627.00994326 -Hartree energ DENC = -403977.41403098 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.75970404 PAW double counting = 60684.06626367 -59056.05402930 entropy T*S EENTRO = -0.01122005 eigenvalues EBANDS = -2048.44672552 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.85014170 eV energy without entropy = -375.83892165 energy(sigma->0) = -375.84640168 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10412 total energy-change (2. order) : 0.7459965E+00 (-0.1868724E+01) number of electron 674.0000010 magnetization 56.9794966 augmentation part 201.0306728 magnetization 40.2898273 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.793920 electrons x Angstroem Tr[quadrupol] -14409.647260 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018440 eV added-field ion interaction -32.846946 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34863E+01 rms(broyden)= 0.34859E+01 rms(prec ) = 0.40514E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6899 2.0672 0.7039 0.4854 0.4854 0.1199 0.2774 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1320.78692518 Ewald energy TEWEN = 353627.00994326 -Hartree energ DENC = -403849.28976350 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.96304981 PAW double counting = 61160.63402610 -59535.67115757 entropy T*S EENTRO = -0.01610939 eigenvalues EBANDS = -2191.47169243 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.10414524 eV energy without entropy = -375.08803584 energy(sigma->0) = -375.09877544 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10018 total energy-change (2. order) : 0.2457200E+01 (-0.4369768E+00) number of electron 674.0000010 magnetization 55.5212992 augmentation part 201.0819543 magnetization 37.7986754 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.235556 electrons x Angstroem Tr[quadrupol] -14409.409210 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001623 eV added-field ion interaction -8.340062 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24511E+01 rms(broyden)= 0.24511E+01 rms(prec ) = 0.31475E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6615 2.1525 0.6912 0.5062 0.5062 0.1198 0.3151 0.3393 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.31062615 Ewald energy TEWEN = 353627.00994326 -Hartree energ DENC = -403840.52205618 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.32434808 PAW double counting = 61834.87473438 -60216.19755993 entropy T*S EENTRO = 0.00033917 eigenvalues EBANDS = -2215.39795394 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.64694570 eV energy without entropy = -372.64728486 energy(sigma->0) = -372.64705875 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10172 total energy-change (2. order) :-0.1414296E+01 (-0.2979660E+00) number of electron 674.0000010 magnetization 54.1186097 augmentation part 200.7944872 magnetization 38.3591557 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.125627 electrons x Angstroem Tr[quadrupol] -14404.968396 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000462 eV added-field ion interaction -5.197599 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14680E+01 rms(broyden)= 0.14678E+01 rms(prec ) = 0.15624E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6662 2.1043 0.6679 0.6679 0.5949 0.5949 0.1198 0.2900 0.2900 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.45425021 Ewald energy TEWEN = 353627.00994326 -Hartree energ DENC = -403779.21281424 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.87721506 PAW double counting = 62211.34968823 -60596.28070336 entropy T*S EENTRO = -0.00822238 eigenvalues EBANDS = -2274.20123166 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.06124158 eV energy without entropy = -374.05301919 energy(sigma->0) = -374.05850078 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10190 total energy-change (2. order) :-0.4931222E+01 (-0.1427642E+00) number of electron 674.0000010 magnetization 52.8308423 augmentation part 200.7045444 magnetization 37.0142146 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.067560 electrons x Angstroem Tr[quadrupol] -14401.348503 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000134 eV added-field ion interaction -2.190431 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15210E+01 rms(broyden)= 0.15210E+01 rms(prec ) = 0.17852E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6536 2.0307 0.9077 0.9077 0.5032 0.5032 0.1198 0.3215 0.3215 0.2668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.46174647 Ewald energy TEWEN = 353627.00994326 -Hartree energ DENC = -403720.51287093 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.89302005 PAW double counting = 62107.01984397 -60490.01628185 entropy T*S EENTRO = -0.00315027 eigenvalues EBANDS = -2339.79534806 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.99246403 eV energy without entropy = -378.98931377 energy(sigma->0) = -378.99141394 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10246 total energy-change (2. order) :-0.2405385E+01 (-0.8492316E-01) number of electron 674.0000010 magnetization 50.3599952 augmentation part 200.6220028 magnetization 34.5655408 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.005310 electrons x Angstroem Tr[quadrupol] -14400.279493 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction -0.156331 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13626E+01 rms(broyden)= 0.13626E+01 rms(prec ) = 0.16663E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6887 1.9922 1.1904 1.1904 0.4898 0.4898 0.5238 0.1198 0.3794 0.2965 0.2150 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.49597887 Ewald energy TEWEN = 353627.00994326 -Hartree energ DENC = -403703.51805919 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.58376217 PAW double counting = 61964.39557684 -60344.78355064 entropy T*S EENTRO = -0.00869904 eigenvalues EBANDS = -2362.52343428 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.39784870 eV energy without entropy = -381.38914966 energy(sigma->0) = -381.39494902 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11297 total energy-change (2. order) :-0.5846754E+01 (-0.1771375E+00) number of electron 674.0000010 magnetization 47.5355683 augmentation part 200.4030279 magnetization 32.2604276 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.174962 electrons x Angstroem Tr[quadrupol] -14399.027744 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000896 eV added-field ion interaction 9.326810 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13509E+01 rms(broyden)= 0.13509E+01 rms(prec ) = 0.16178E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7049 2.0821 1.3314 1.3314 0.6928 0.5198 0.5198 0.1198 0.3914 0.2783 0.2783 0.2089 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.97822525 Ewald energy TEWEN = 353627.00994326 -Hartree energ DENC = -403689.33163423 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.87034196 PAW double counting = 61966.55200933 -60345.38109678 entropy T*S EENTRO = -0.01286818 eigenvalues EBANDS = -2389.88015671 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.24460279 eV energy without entropy = -387.23173461 energy(sigma->0) = -387.24031339 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11098 total energy-change (2. order) :-0.3541151E+01 (-0.1385393E+00) number of electron 674.0000010 magnetization 45.5875913 augmentation part 200.2593712 magnetization 30.6580035 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.371428 electrons x Angstroem Tr[quadrupol] -14398.299878 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004036 eV added-field ion interaction 24.232712 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92147E+00 rms(broyden)= 0.92145E+00 rms(prec ) = 0.10809E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7187 2.0590 1.9264 1.0557 0.7634 0.5400 0.5400 0.5157 0.1198 0.3109 0.3109 0.2841 0.1986 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1377.88098708 Ewald energy TEWEN = 353627.00994326 -Hartree energ DENC = -403676.77273654 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.13443246 PAW double counting = 62041.89891855 -60420.43559687 entropy T*S EENTRO = -0.01207591 eigenvalues EBANDS = -2418.44025880 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.78575345 eV energy without entropy = -390.77367754 energy(sigma->0) = -390.78172815 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10563 total energy-change (2. order) :-0.2941121E+01 (-0.6019409E-01) number of electron 674.0000010 magnetization 44.0495964 augmentation part 200.2739119 magnetization 29.9594175 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.458472 electrons x Angstroem Tr[quadrupol] -14397.973973 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006149 eV added-field ion interaction 34.015366 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78627E+00 rms(broyden)= 0.78626E+00 rms(prec ) = 0.87956E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6982 2.2171 1.8738 0.8976 0.8976 0.5527 0.5527 0.4807 0.1198 0.3762 0.3762 0.2950 0.2359 0.2019 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1387.66152746 Ewald energy TEWEN = 353627.00994326 -Hartree energ DENC = -403655.86818759 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.82551132 PAW double counting = 62014.74006977 -60393.05746717 entropy T*S EENTRO = -0.01139966 eigenvalues EBANDS = -2449.97750513 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.72687443 eV energy without entropy = -393.71547476 energy(sigma->0) = -393.72307454 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10400 total energy-change (2. order) :-0.1863283E+01 (-0.2570783E-01) number of electron 674.0000010 magnetization 41.5397064 augmentation part 200.3333832 magnetization 28.0874192 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.536793 electrons x Angstroem Tr[quadrupol] -14397.015134 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008430 eV added-field ion interaction 36.623070 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71534E+00 rms(broyden)= 0.71533E+00 rms(prec ) = 0.79003E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7193 2.4210 1.7424 0.9351 0.9351 0.7228 0.7228 0.5201 0.5201 0.1198 0.3801 0.2928 0.2928 0.2665 0.1989 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1390.26695147 Ewald energy TEWEN = 353627.00994326 -Hartree energ DENC = -403635.54990070 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.37149119 PAW double counting = 61981.94163895 -60360.19657194 entropy T*S EENTRO = -0.01291499 eigenvalues EBANDS = -2473.37142773 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -395.59015718 eV energy without entropy = -395.57724219 energy(sigma->0) = -395.58585218 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11405 total energy-change (2. order) :-0.2445788E+01 (-0.4891325E-01) number of electron 674.0000010 magnetization 37.6364907 augmentation part 200.3827548 magnetization 25.1984682 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.601879 electrons x Angstroem Tr[quadrupol] -14396.268918 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010598 eV added-field ion interaction 41.063626 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73312E+00 rms(broyden)= 0.73311E+00 rms(prec ) = 0.81111E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7619 2.6959 1.7453 1.3323 1.3323 0.7032 0.7032 0.5242 0.5242 0.4241 0.1198 0.3048 0.3048 0.2779 0.1990 0.2379 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1394.70533892 Ewald energy TEWEN = 353627.00994326 -Hartree energ DENC = -403616.32533881 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.62218025 PAW double counting = 61942.43569052 -60320.51449054 entropy T*S EENTRO = -0.00912685 eigenvalues EBANDS = -2497.91077478 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.03594473 eV energy without entropy = -398.02681788 energy(sigma->0) = -398.03290244 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12264 total energy-change (2. order) :-0.3128981E+01 (-0.8931133E-01) number of electron 674.0000010 magnetization 32.2937637 augmentation part 200.3815446 magnetization 21.1202688 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.675199 electrons x Angstroem Tr[quadrupol] -14395.241545 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013337 eV added-field ion interaction 42.036838 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64608E+00 rms(broyden)= 0.64607E+00 rms(prec ) = 0.71118E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8313 3.4115 2.0695 1.4864 1.4864 0.7118 0.7118 0.5318 0.5318 0.6145 0.1198 0.3336 0.3336 0.3026 0.2568 0.2023 0.1974 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1395.67581197 Ewald energy TEWEN = 353627.00994326 -Hartree energ DENC = -403597.27206770 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.38285200 PAW double counting = 61867.86739836 -60245.35273903 entropy T*S EENTRO = -0.00828636 eigenvalues EBANDS = -2519.41847153 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.16492572 eV energy without entropy = -401.15663936 energy(sigma->0) = -401.16216360 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13102 total energy-change (2. order) :-0.4588786E+01 (-0.1582937E+00) number of electron 674.0000010 magnetization 27.4152222 augmentation part 200.2042360 magnetization 18.1105754 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.670512 electrons x Angstroem Tr[quadrupol] -14394.851393 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013153 eV added-field ion interaction 29.741716 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49413E+00 rms(broyden)= 0.49412E+00 rms(prec ) = 0.51592E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8895 4.4221 2.2171 1.5652 1.5652 0.7644 0.7644 0.5328 0.5328 0.5833 0.4467 0.1198 0.3357 0.3090 0.3090 0.2582 0.1994 0.1957 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1383.38087461 Ewald energy TEWEN = 353627.00994326 -Hartree energ DENC = -403597.99985283 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.88885105 PAW double counting = 61715.98711384 -60091.97541974 entropy T*S EENTRO = -0.01848664 eigenvalues EBANDS = -2508.97736865 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.75371178 eV energy without entropy = -405.73522515 energy(sigma->0) = -405.74754957 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12739 total energy-change (2. order) :-0.3743608E+01 (-0.1192251E+00) number of electron 674.0000010 magnetization 24.2228989 augmentation part 200.0274377 magnetization 16.8922354 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.562425 electrons x Angstroem Tr[quadrupol] -14395.772885 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009254 eV added-field ion interaction 23.269270 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45251E+00 rms(broyden)= 0.45249E+00 rms(prec ) = 0.46108E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8983 4.9067 2.3215 1.6255 1.6255 0.7871 0.7871 0.5325 0.5325 0.5326 0.5326 0.1198 0.3401 0.3038 0.3038 0.2775 0.2465 0.2000 0.1947 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1376.91232729 Ewald energy TEWEN = 353627.00994326 -Hartree energ DENC = -403612.71008127 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.84209328 PAW double counting = 61582.25396494 -59957.28018796 entropy T*S EENTRO = -0.02577941 eigenvalues EBANDS = -2489.45023348 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.49732004 eV energy without entropy = -409.47154063 energy(sigma->0) = -409.48872690 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11683 total energy-change (2. order) :-0.1646846E+01 (-0.4222961E-01) number of electron 674.0000010 magnetization 24.1202814 augmentation part 199.9605718 magnetization 18.3554958 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.427598 electrons x Angstroem Tr[quadrupol] -14396.708300 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005349 eV added-field ion interaction 16.415261 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47752E+00 rms(broyden)= 0.47751E+00 rms(prec ) = 0.48442E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8544 4.8614 2.2921 1.6063 1.6063 0.7859 0.7859 0.5324 0.5324 0.5463 0.5463 0.1198 0.3349 0.3092 0.3092 0.2780 0.2504 0.1998 0.1944 0.1425 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.06222302 Ewald energy TEWEN = 353627.00994326 -Hartree energ DENC = -403625.78772167 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.42692998 PAW double counting = 61510.52000305 -59885.33410200 entropy T*S EENTRO = -0.03104824 eigenvalues EBANDS = -2469.96102696 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.14416626 eV energy without entropy = -411.11311802 energy(sigma->0) = -411.13381685 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10800 total energy-change (2. order) :-0.5819701E-01 (-0.1812174E-02) number of electron 674.0000010 magnetization 24.8381581 augmentation part 199.9585670 magnetization 19.1263323 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.418051 electrons x Angstroem Tr[quadrupol] -14396.701063 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005113 eV added-field ion interaction 14.801460 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47390E+00 rms(broyden)= 0.47390E+00 rms(prec ) = 0.48080E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8345 4.8529 2.2548 1.5944 1.5944 0.7894 0.7894 0.5013 0.5322 0.5322 0.5560 0.5560 0.1198 0.3345 0.3140 0.3140 0.2912 0.2536 0.1998 0.1949 0.1145 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.44865839 Ewald energy TEWEN = 353627.00994326 -Hartree energ DENC = -403626.33357840 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.37318128 PAW double counting = 61508.60880396 -59883.42935637 entropy T*S EENTRO = -0.03119735 eigenvalues EBANDS = -2467.79945135 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.20236327 eV energy without entropy = -411.17116592 energy(sigma->0) = -411.19196416 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10206 total energy-change (2. order) : 0.2645265E+00 (-0.1233303E-02) number of electron 674.0000010 magnetization 27.4995075 augmentation part 199.9728895 magnetization 21.3268568 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.445030 electrons x Angstroem Tr[quadrupol] -14396.316147 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005794 eV added-field ion interaction 15.756658 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45869E+00 rms(broyden)= 0.45869E+00 rms(prec ) = 0.46879E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9158 5.3146 2.0824 2.1432 1.5526 1.5526 0.8204 0.8204 0.5312 0.5312 0.6371 0.6371 0.4148 0.1198 0.3473 0.3103 0.3103 0.2925 0.2561 0.1999 0.1951 0.1639 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.40317540 Ewald energy TEWEN = 353627.00994326 -Hartree energ DENC = -403621.15131344 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.62941951 PAW double counting = 61528.41132893 -59903.27881473 entropy T*S EENTRO = -0.03083887 eigenvalues EBANDS = -2473.88137017 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.93783680 eV energy without entropy = -410.90699792 energy(sigma->0) = -410.92755717 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14246 total energy-change (2. order) : 0.6158436E+00 (-0.1509061E-01) number of electron 674.0000010 magnetization 31.3821396 augmentation part 200.0504133 magnetization 23.3756019 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.526435 electrons x Angstroem Tr[quadrupol] -14394.799592 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008108 eV added-field ion interaction 18.638880 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46203E+00 rms(broyden)= 0.46202E+00 rms(prec ) = 0.49129E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9858 5.8221 3.6754 2.0721 1.5106 1.5106 0.8690 0.8690 0.5311 0.5311 0.6912 0.6912 0.4395 0.1198 0.3586 0.3075 0.3075 0.2987 0.2698 0.2615 0.1996 0.1954 0.1555 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.28308293 Ewald energy TEWEN = 353627.00994326 -Hartree energ DENC = -403597.87450055 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.40324670 PAW double counting = 61607.45951304 -59982.59446036 entropy T*S EENTRO = -0.01671619 eigenvalues EBANDS = -2499.94273537 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.32199321 eV energy without entropy = -410.30527702 energy(sigma->0) = -410.31642115 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14756 total energy-change (2. order) : 0.7574332E+00 (-0.2158515E-01) number of electron 674.0000010 magnetization 34.3629489 augmentation part 200.1167592 magnetization 24.7466465 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.629789 electrons x Angstroem Tr[quadrupol] -14393.340014 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011604 eV added-field ion interaction 22.298220 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49012E+00 rms(broyden)= 0.49011E+00 rms(prec ) = 0.49863E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0222 5.6437 5.3057 2.0672 1.5178 1.5178 0.9090 0.9090 0.5310 0.5310 0.6784 0.6784 0.1198 0.3693 0.3693 0.3629 0.3629 0.3034 0.3034 0.2588 0.2245 0.1998 0.1937 0.1545 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.93892708 Ewald energy TEWEN = 353627.00994326 -Hartree energ DENC = -403574.01779812 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.46036908 PAW double counting = 61684.86495743 -60060.24415685 entropy T*S EENTRO = -0.01301987 eigenvalues EBANDS = -2527.51441531 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.56455999 eV energy without entropy = -409.55154011 energy(sigma->0) = -409.56022003 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12809 total energy-change (2. order) : 0.7121853E+00 (-0.8342614E-02) number of electron 674.0000010 magnetization 24.0571903 augmentation part 200.1296128 magnetization 13.7096530 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.703563 electrons x Angstroem Tr[quadrupol] -14392.258894 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014481 eV added-field ion interaction 24.910255 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58467E+00 rms(broyden)= 0.58466E+00 rms(prec ) = 0.59107E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9895 7.6014 2.1483 1.5646 1.5646 1.5826 1.5826 0.8857 0.8857 0.7181 0.7181 0.5313 0.5313 0.4704 0.4704 0.1198 0.3492 0.3492 0.3114 0.3114 0.2585 0.2435 0.1997 0.1946 0.1546 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1378.54808484 Ewald energy TEWEN = 353627.00994326 -Hartree energ DENC = -403559.01083287 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.31435368 PAW double counting = 61727.48876585 -60102.87936887 entropy T*S EENTRO = -0.00929438 eigenvalues EBANDS = -2545.26465946 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.85237465 eV energy without entropy = -408.84308026 energy(sigma->0) = -408.84927652 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16466 total energy-change (2. order) :-0.1980269E+01 (-0.1177074E+00) number of electron 674.0000010 magnetization 17.0729162 augmentation part 200.0619827 magnetization 10.1019558 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.424242 electrons x Angstroem Tr[quadrupol] -14397.414861 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005265 eV added-field ion interaction 31.475775 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53051E+00 rms(broyden)= 0.53049E+00 rms(prec ) = 0.55786E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1063 10.4293 2.2002 1.7526 1.7526 1.7162 1.7162 0.9248 0.9248 0.7141 0.7141 0.5314 0.5314 0.5094 0.5094 0.1198 0.3481 0.3481 0.3051 0.3051 0.2604 0.2475 0.2475 0.1997 0.1947 0.1546 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1385.12282072 Ewald energy TEWEN = 353627.00994326 -Hartree energ DENC = -403618.03273703 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.15382405 PAW double counting = 61558.41300479 -59933.75740518 entropy T*S EENTRO = -0.02250709 eigenvalues EBANDS = -2492.67022083 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.83264401 eV energy without entropy = -410.81013691 energy(sigma->0) = -410.82514164 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15979 total energy-change (2. order) :-0.9212012E+00 (-0.6109058E-01) number of electron 674.0000010 magnetization 12.0051586 augmentation part 199.9901373 magnetization 8.2804222 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.059302 electrons x Angstroem Tr[quadrupol] -14400.224139 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000103 eV added-field ion interaction 2.276590 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59538E+00 rms(broyden)= 0.59535E+00 rms(prec ) = 0.61245E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1943 13.1360 2.1667 1.8031 1.8031 1.8264 1.8264 0.9740 0.9740 0.6908 0.6908 0.5314 0.5314 0.5269 0.5269 0.1198 0.3703 0.3703 0.3205 0.3205 0.3051 0.2587 0.2477 0.1997 0.1948 0.1548 0.1828 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.92879822 Ewald energy TEWEN = 353627.00994326 -Hartree energ DENC = -403663.76115533 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.14176127 PAW double counting = 61450.07800642 -59825.65100706 entropy T*S EENTRO = -0.02263921 eigenvalues EBANDS = -2417.42818610 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.75384522 eV energy without entropy = -411.73120601 energy(sigma->0) = -411.74629881 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14867 total energy-change (2. order) :-0.1205670E+01 (-0.2203203E-01) number of electron 674.0000010 magnetization 5.1689999 augmentation part 199.9504162 magnetization 3.3148697 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.181698 electrons x Angstroem Tr[quadrupol] -14402.844602 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000966 eV added-field ion interaction -4.264692 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53138E+00 rms(broyden)= 0.53137E+00 rms(prec ) = 0.53902E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2733 15.9158 2.0860 1.9514 1.9514 1.7136 1.7136 1.0114 1.0114 0.6888 0.6888 0.5313 0.5313 0.5883 0.5883 0.4135 0.4135 0.1198 0.3264 0.3264 0.3062 0.2855 0.2570 0.2404 0.1997 0.1947 0.1545 0.1709 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.38665362 Ewald energy TEWEN = 353627.00994326 -Hartree energ DENC = -403698.65843368 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.84690339 PAW double counting = 61405.67437861 -59781.69721857 entropy T*S EENTRO = -0.00034524 eigenvalues EBANDS = -2375.47202962 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.95951491 eV energy without entropy = -412.95916967 energy(sigma->0) = -412.95939983 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14725 total energy-change (2. order) :-0.7561445E+00 (-0.2210240E-01) number of electron 674.0000010 magnetization 4.1805668 augmentation part 199.9608599 magnetization 3.3211677 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.379501 electrons x Angstroem Tr[quadrupol] -14405.884146 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004213 eV added-field ion interaction -21.362589 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36222E+00 rms(broyden)= 0.36221E+00 rms(prec ) = 0.39036E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2591 16.4320 2.0654 2.0332 2.0332 1.6406 1.6406 0.9878 0.9878 0.6850 0.6850 0.5312 0.5312 0.6754 0.6042 0.4149 0.4149 0.1198 0.3356 0.3356 0.2964 0.2893 0.2893 0.2591 0.2479 0.1997 0.1947 0.1547 0.1693 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.28550883 Ewald energy TEWEN = 353627.00994326 -Hartree energ DENC = -403738.37283872 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.01742344 PAW double counting = 61365.42553436 -59742.13182484 entropy T*S EENTRO = 0.01017755 eigenvalues EBANDS = -2317.91021659 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.71565939 eV energy without entropy = -413.72583694 energy(sigma->0) = -413.71905191 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10593 total energy-change (2. order) :-0.3609896E+00 (-0.1159187E-02) number of electron 674.0000010 magnetization 4.3343198 augmentation part 199.9835530 magnetization 3.6708746 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.377813 electrons x Angstroem Tr[quadrupol] -14405.823916 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004176 eV added-field ion interaction -26.903810 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32822E+00 rms(broyden)= 0.32822E+00 rms(prec ) = 0.35701E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3162 17.7544 2.1724 2.1724 1.9236 1.6333 1.6333 1.1123 1.1123 0.8907 0.8907 0.5314 0.5314 0.6265 0.6265 0.5794 0.5032 0.5032 0.1198 0.3872 0.3297 0.3169 0.3169 0.2828 0.2574 0.2426 0.1997 0.1947 0.1546 0.1694 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.74432529 Ewald energy TEWEN = 353627.00994326 -Hartree energ DENC = -403738.20847034 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.59229490 PAW double counting = 61367.60402176 -59744.57593889 entropy T*S EENTRO = 0.00516523 eigenvalues EBANDS = -2312.19862353 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.07664900 eV energy without entropy = -414.08181423 energy(sigma->0) = -414.07837074 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10909 total energy-change (2. order) :-0.3923915E+00 (-0.1846583E-02) number of electron 674.0000010 magnetization 4.0472564 augmentation part 200.0281724 magnetization 3.3809090 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.370132 electrons x Angstroem Tr[quadrupol] -14405.189942 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004008 eV added-field ion interaction -28.565517 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26921E+00 rms(broyden)= 0.26921E+00 rms(prec ) = 0.28301E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3926 20.3004 2.2870 2.2870 1.7457 1.7457 1.5580 1.3187 1.3187 0.9902 0.9902 0.6871 0.6871 0.5314 0.5314 0.5821 0.4708 0.4708 0.1198 0.3962 0.3294 0.3294 0.3055 0.3055 0.2708 0.2576 0.2432 0.1997 0.1947 0.1546 0.1693 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.08278580 Ewald energy TEWEN = 353627.00994326 -Hartree energ DENC = -403721.40518765 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.07491408 PAW double counting = 61404.00727179 -59781.47557312 entropy T*S EENTRO = 0.00491168 eigenvalues EBANDS = -2326.71873969 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.46904053 eV energy without entropy = -414.47395221 energy(sigma->0) = -414.47067776 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11320 total energy-change (2. order) :-0.4975517E+00 (-0.2274302E-02) number of electron 674.0000010 magnetization 3.5846655 augmentation part 200.0763788 magnetization 2.9734189 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.367570 electrons x Angstroem Tr[quadrupol] -14404.828118 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003953 eV added-field ion interaction -29.464468 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20980E+00 rms(broyden)= 0.20980E+00 rms(prec ) = 0.22349E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4013 21.2327 2.4468 2.4468 1.7134 1.7134 1.4242 1.2984 1.2984 1.0832 1.0832 0.6950 0.6950 0.5313 0.5313 0.5423 0.5423 0.4717 0.4717 0.1198 0.3564 0.3564 0.3106 0.3106 0.2890 0.2619 0.2562 0.2416 0.1997 0.1947 0.1546 0.1693 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1324.18389075 Ewald energy TEWEN = 353627.00994326 -Hartree energ DENC = -403703.58189078 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.40157453 PAW double counting = 61447.51046653 -59825.59885797 entropy T*S EENTRO = 0.00410137 eigenvalues EBANDS = -2342.84645326 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.96659225 eV energy without entropy = -414.97069362 energy(sigma->0) = -414.96795937 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10392 total energy-change (2. order) :-0.1627636E+00 (-0.7960395E-03) number of electron 674.0000010 magnetization 3.2512548 augmentation part 200.0873639 magnetization 2.7186229 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.369078 electrons x Angstroem Tr[quadrupol] -14404.966401 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003985 eV added-field ion interaction -28.484165 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17898E+00 rms(broyden)= 0.17898E+00 rms(prec ) = 0.19192E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4044 21.8016 2.6033 2.6033 1.6726 1.6726 1.3191 1.3191 1.3910 1.1561 1.1561 0.7274 0.7274 0.5313 0.5313 0.5841 0.5841 0.5010 0.5010 0.1198 0.3722 0.3722 0.3198 0.3198 0.3102 0.2838 0.2575 0.2423 0.2423 0.1997 0.1947 0.1546 0.1693 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.16416103 Ewald energy TEWEN = 353627.00994326 -Hartree energ DENC = -403699.46570452 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.15791405 PAW double counting = 61453.60235202 -59831.85337339 entropy T*S EENTRO = 0.00321643 eigenvalues EBANDS = -2347.69849800 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.12935582 eV energy without entropy = -415.13257224 energy(sigma->0) = -415.13042796 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10604 total energy-change (2. order) :-0.1536710E+00 (-0.7371341E-03) number of electron 674.0000010 magnetization 3.0768684 augmentation part 200.1020732 magnetization 2.6010184 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.352715 electrons x Angstroem Tr[quadrupol] -14404.810889 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003640 eV added-field ion interaction -27.221380 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15321E+00 rms(broyden)= 0.15321E+00 rms(prec ) = 0.16569E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3904 22.0620 2.6882 2.6882 1.6693 1.6693 1.3550 1.3550 1.4851 1.1061 1.1061 0.7641 0.7641 0.5313 0.5313 0.6051 0.6051 0.5165 0.5165 0.4094 0.4094 0.1198 0.3278 0.3176 0.3176 0.2885 0.2580 0.2545 0.2440 0.1546 0.1693 0.1947 0.1997 0.1990 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.42729171 Ewald energy TEWEN = 353627.00994326 -Hartree energ DENC = -403689.90807392 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.91261012 PAW double counting = 61459.41169051 -59837.79721780 entropy T*S EENTRO = 0.00259486 eigenvalues EBANDS = -2358.29249891 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.28302685 eV energy without entropy = -415.28562171 energy(sigma->0) = -415.28389180 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10580 total energy-change (2. order) :-0.1310221E+00 (-0.5160590E-03) number of electron 674.0000010 magnetization 2.8614319 augmentation part 200.1166198 magnetization 2.4091094 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.334196 electrons x Angstroem Tr[quadrupol] -14404.505405 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003267 eV added-field ion interaction -24.794988 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12096E+00 rms(broyden)= 0.12096E+00 rms(prec ) = 0.12764E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3882 22.3735 2.7616 2.7616 1.8724 1.6445 1.6445 1.3967 1.3967 0.9544 0.9544 0.8930 0.8930 0.6828 0.6828 0.5313 0.5313 0.5456 0.4757 0.4757 0.1198 0.3880 0.3408 0.3241 0.3146 0.3146 0.2844 0.2579 0.2506 0.2415 0.1997 0.1947 0.1546 0.1693 0.1725 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.85405600 Ewald energy TEWEN = 353627.00994326 -Hartree energ DENC = -403677.39931834 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.70825564 PAW double counting = 61464.47074791 -59842.92340489 entropy T*S EENTRO = 0.00183642 eigenvalues EBANDS = -2373.08679830 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.41404898 eV energy without entropy = -415.41588540 energy(sigma->0) = -415.41466112 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10905 total energy-change (2. order) :-0.1456630E+00 (-0.4823638E-03) number of electron 674.0000010 magnetization 2.5066178 augmentation part 200.1294051 magnetization 2.0866483 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.300061 electrons x Angstroem Tr[quadrupol] -14403.940013 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002634 eV added-field ion interaction -21.367114 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10064E+00 rms(broyden)= 0.10064E+00 rms(prec ) = 0.10394E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3956 22.6584 2.9473 2.9473 2.2359 1.4440 1.4440 1.5659 1.5659 0.9988 0.9988 0.9449 0.9449 0.7079 0.7079 0.5313 0.5313 0.5807 0.4738 0.4738 0.4430 0.1198 0.3797 0.3212 0.3212 0.3246 0.3154 0.2849 0.2571 0.2438 0.2438 0.1997 0.1947 0.1546 0.1693 0.1693 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.28256272 Ewald energy TEWEN = 353627.00994326 -Hartree energ DENC = -403658.93215842 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.49849494 PAW double counting = 61464.97980265 -59843.37865240 entropy T*S EENTRO = 0.00147648 eigenvalues EBANDS = -2394.97181455 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.55971199 eV energy without entropy = -415.56118848 energy(sigma->0) = -415.56020415 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11542 total energy-change (2. order) :-0.1201195E+00 (-0.6412277E-03) number of electron 674.0000010 magnetization 1.7746756 augmentation part 200.1410363 magnetization 1.4074834 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.238148 electrons x Angstroem Tr[quadrupol] -14403.119403 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001659 eV added-field ion interaction -16.247806 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84471E-01 rms(broyden)= 0.84469E-01 rms(prec ) = 0.88464E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4267 23.0805 3.4665 3.4665 2.3841 1.4933 1.4933 1.5035 1.5035 1.1280 1.1280 1.0003 0.8884 0.7559 0.7559 0.5313 0.5313 0.6576 0.5294 0.4990 0.4990 0.4143 0.1198 0.3517 0.3517 0.3136 0.3136 0.2937 0.2780 0.2575 0.2444 0.2420 0.1997 0.1947 0.1546 0.1692 0.1687 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.40284529 Ewald energy TEWEN = 353627.00994326 -Hartree energ DENC = -403634.44683711 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.32007997 PAW double counting = 61463.69276520 -59841.94827626 entropy T*S EENTRO = 0.00102484 eigenvalues EBANDS = -2424.66201001 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.67983151 eV energy without entropy = -415.68085635 energy(sigma->0) = -415.68017312 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12865 total energy-change (2. order) :-0.6712367E-01 (-0.1518995E-02) number of electron 674.0000010 magnetization 1.3516141 augmentation part 200.1625239 magnetization 1.0900237 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.134185 electrons x Angstroem Tr[quadrupol] -14401.845433 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000527 eV added-field ion interaction -7.153086 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56988E-01 rms(broyden)= 0.56982E-01 rms(prec ) = 0.63844E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4309 23.3145 3.7213 3.7213 2.2970 1.4979 1.4979 1.5022 1.5022 1.3130 1.1838 1.1838 0.8307 0.8307 0.5313 0.5313 0.6623 0.6623 0.6623 0.4886 0.4886 0.4755 0.4132 0.1198 0.3426 0.3426 0.3140 0.3140 0.2928 0.2770 0.2573 0.2434 0.2422 0.1997 0.1947 0.1546 0.1692 0.1687 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.49869871 Ewald energy TEWEN = 353627.00994326 -Hartree energ DENC = -403595.56833542 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.14121580 PAW double counting = 61476.18158119 -59854.40566302 entropy T*S EENTRO = -0.00071353 eigenvalues EBANDS = -2472.55431549 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.74695518 eV energy without entropy = -415.74624166 energy(sigma->0) = -415.74671734 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11788 total energy-change (2. order) :-0.6667789E-01 (-0.6221776E-03) number of electron 674.0000010 magnetization 0.8640429 augmentation part 200.1768451 magnetization 0.6588688 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.074743 electrons x Angstroem Tr[quadrupol] -14400.919912 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000163 eV added-field ion interaction -2.646338 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47478E-01 rms(broyden)= 0.47474E-01 rms(prec ) = 0.51483E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4336 23.5837 3.8688 3.8688 2.1313 2.1313 1.4995 1.4995 1.2623 1.2623 1.2622 1.2622 0.9342 0.9342 0.5313 0.5313 0.6976 0.6976 0.6709 0.4863 0.4863 0.4987 0.4218 0.1198 0.3595 0.3321 0.3321 0.3102 0.3102 0.2889 0.2716 0.2575 0.2431 0.2420 0.1997 0.1947 0.1546 0.1692 0.1687 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.00580984 Ewald energy TEWEN = 353627.00994326 -Hartree energ DENC = -403570.80805166 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.01218042 PAW double counting = 61490.31803750 -59868.59464110 entropy T*S EENTRO = -0.00116128 eigenvalues EBANDS = -2501.70638338 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.81363307 eV energy without entropy = -415.81247179 energy(sigma->0) = -415.81324598 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11917 total energy-change (2. order) :-0.5930369E-01 (-0.7207291E-03) number of electron 674.0000010 magnetization 0.5515701 augmentation part 200.1944047 magnetization 0.4164757 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.021812 electrons x Angstroem Tr[quadrupol] -14399.711283 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000014 eV added-field ion interaction -0.642118 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44250E-01 rms(broyden)= 0.44247E-01 rms(prec ) = 0.47289E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4369 23.8622 4.8708 3.0114 2.4944 2.4944 1.4982 1.4982 1.3324 1.3324 1.1472 1.1472 0.9922 0.9922 0.7183 0.7183 0.5313 0.5313 0.6251 0.4874 0.4874 0.4938 0.4938 0.4085 0.1198 0.3476 0.3476 0.3131 0.3131 0.2929 0.2768 0.2574 0.1997 0.1947 0.2427 0.2427 0.2311 0.1546 0.1692 0.1687 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.01017903 Ewald energy TEWEN = 353627.00994326 -Hartree energ DENC = -403543.04334360 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.89336452 PAW double counting = 61504.88298204 -59883.22328709 entropy T*S EENTRO = -0.00139022 eigenvalues EBANDS = -2531.35201801 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.87293676 eV energy without entropy = -415.87154654 energy(sigma->0) = -415.87247335 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11109 total energy-change (2. order) :-0.1951089E-01 (-0.2974141E-03) number of electron 674.0000010 magnetization 0.2639748 augmentation part 200.2025801 magnetization 0.1815083 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.002130 electrons x Angstroem Tr[quadrupol] -14399.066730 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.056359 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38060E-01 rms(broyden)= 0.38059E-01 rms(prec ) = 0.41546E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4508 24.1758 5.6643 2.8079 2.8079 2.6185 1.4941 1.4941 1.3929 1.3929 1.1281 1.1281 1.0297 1.0297 0.7491 0.7491 0.5313 0.5313 0.6224 0.6224 0.5281 0.4897 0.4897 0.1198 0.4060 0.3757 0.3282 0.3282 0.3096 0.3096 0.2885 0.2744 0.2573 0.2437 0.2418 0.1997 0.1947 0.1546 0.1692 0.1687 0.1859 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.70866956 Ewald energy TEWEN = 353627.00994326 -Hartree energ DENC = -403528.87965043 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.84697866 PAW double counting = 61509.90445684 -59888.27447498 entropy T*S EENTRO = -0.00134174 eigenvalues EBANDS = -2546.15766213 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.89244764 eV energy without entropy = -415.89110591 energy(sigma->0) = -415.89200040 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11180 total energy-change (2. order) :-0.3392657E-01 (-0.2532093E-03) number of electron 674.0000010 magnetization 0.0180137 augmentation part 200.2050407 magnetization -0.0103885 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.018609 electrons x Angstroem Tr[quadrupol] -14398.605774 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000010 eV added-field ion interaction 0.492303 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29800E-01 rms(broyden)= 0.29799E-01 rms(prec ) = 0.31718E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4715 24.4600 6.6472 2.8438 2.8438 2.7721 1.4894 1.4894 1.4169 1.4169 1.2264 1.1240 1.1240 1.0586 0.7643 0.7643 0.5313 0.5313 0.6826 0.6826 0.5492 0.4881 0.4881 0.4338 0.4338 0.1198 0.3459 0.3459 0.3120 0.3120 0.2908 0.2837 0.2639 0.2573 0.2426 0.2426 0.1997 0.1947 0.1546 0.1692 0.1686 0.1679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.14460353 Ewald energy TEWEN = 353627.00994326 -Hartree energ DENC = -403519.67142213 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.80151671 PAW double counting = 61509.69786353 -59888.07199653 entropy T*S EENTRO = -0.00126010 eigenvalues EBANDS = -2555.78625580 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.92637421 eV energy without entropy = -415.92511411 energy(sigma->0) = -415.92595418 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11248 total energy-change (2. order) :-0.4045530E-01 (-0.2039999E-03) number of electron 674.0000010 magnetization -0.1493326 augmentation part 200.2017756 magnetization -0.1263727 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.020167 electrons x Angstroem Tr[quadrupol] -14398.380994 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000012 eV added-field ion interaction 0.533513 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24941E-01 rms(broyden)= 0.24941E-01 rms(prec ) = 0.27657E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4806 24.6255 7.5258 2.8948 2.8948 2.7446 1.4885 1.4885 1.5238 1.4041 1.4041 1.1232 1.1232 1.0596 0.7510 0.7510 0.5313 0.5313 0.6867 0.6867 0.6517 0.4885 0.4885 0.4580 0.4580 0.1198 0.3585 0.3585 0.3163 0.3163 0.3141 0.2925 0.2798 0.1997 0.1947 0.2571 0.2419 0.2433 0.2517 0.1546 0.1692 0.1687 0.1664 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.18581246 Ewald energy TEWEN = 353627.00994326 -Hartree energ DENC = -403516.17103559 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.76010844 PAW double counting = 61507.70345999 -59886.09532966 entropy T*S EENTRO = -0.00128126 eigenvalues EBANDS = -2559.30914047 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.96682951 eV energy without entropy = -415.96554825 energy(sigma->0) = -415.96640242 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11324 total energy-change (2. order) :-0.4272861E-01 (-0.1580344E-03) number of electron 674.0000010 magnetization -0.1908321 augmentation part 200.1960898 magnetization -0.1325279 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.012974 electrons x Angstroem Tr[quadrupol] -14398.237442 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000005 eV added-field ion interaction 0.343215 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20089E-01 rms(broyden)= 0.20089E-01 rms(prec ) = 0.21549E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5040 24.8730 8.3801 3.1784 3.1784 2.1329 2.1329 1.4896 1.4896 1.3622 1.3622 1.1435 1.1435 0.9710 0.9710 0.7563 0.7563 0.7768 0.5313 0.5313 0.6057 0.6057 0.5347 0.4902 0.4902 0.4112 0.1198 0.3492 0.3492 0.3133 0.3133 0.3199 0.2914 0.2767 0.1997 0.1947 0.2574 0.2423 0.2424 0.2476 0.1546 0.1692 0.1687 0.1663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.99552069 Ewald energy TEWEN = 353627.00994326 -Hartree energ DENC = -403514.70894229 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.72019757 PAW double counting = 61505.71231852 -59884.11671656 entropy T*S EENTRO = -0.00130322 eigenvalues EBANDS = -2560.57120941 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.00955812 eV energy without entropy = -416.00825491 energy(sigma->0) = -416.00912372 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11588 total energy-change (2. order) :-0.5357399E-01 (-0.1477050E-03) number of electron 674.0000010 magnetization -0.2001337 augmentation part 200.1902081 magnetization -0.1336196 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.001212 electrons x Angstroem Tr[quadrupol] -14398.155602 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.032060 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16398E-01 rms(broyden)= 0.16398E-01 rms(prec ) = 0.17379E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5200 25.0554 9.0087 3.4095 3.4095 2.2773 2.2773 1.4907 1.4907 1.3716 1.3716 1.1803 1.1169 1.1169 0.9289 0.9289 0.7492 0.7492 0.5313 0.5313 0.6070 0.6070 0.4896 0.4896 0.4701 0.4701 0.1198 0.3668 0.3668 0.3433 0.3141 0.3141 0.3164 0.2918 0.2767 0.1997 0.1947 0.2574 0.2469 0.2416 0.2430 0.1546 0.1692 0.1687 0.1662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.68437093 Ewald energy TEWEN = 353627.00994326 -Hartree energ DENC = -403514.81332020 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.67533954 PAW double counting = 61501.32691361 -59879.70668960 entropy T*S EENTRO = -0.00131699 eigenvalues EBANDS = -2560.18900598 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.06313211 eV energy without entropy = -416.06181512 energy(sigma->0) = -416.06269311 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11506 total energy-change (2. order) :-0.5243855E-01 (-0.1133555E-03) number of electron 674.0000010 magnetization -0.2153169 augmentation part 200.1859484 magnetization -0.1501723 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.010482 electrons x Angstroem Tr[quadrupol] -14398.128527 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction -0.308585 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12816E-01 rms(broyden)= 0.12816E-01 rms(prec ) = 0.13899E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5464 25.2812 8.9535 2.8880 2.3843 2.3843 1.5969 1.5969 1.8778 1.2306 1.2306 1.1483 0.8653 0.8653 0.8913 0.7348 0.6324 0.6324 0.4798 0.4798 0.4971 0.4971 0.0982 0.3773 0.3224 0.3224 0.3466 0.1657 0.1690 0.1690 0.1686 0.1935 0.1997 0.3137 0.2978 0.2978 0.2761 0.2566 0.2431 0.2459 0.2459 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.34372312 Ewald energy TEWEN = 353627.00994326 -Hartree energ DENC = -403516.00905632 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.63196011 PAW double counting = 61497.17846516 -59875.53960602 entropy T*S EENTRO = -0.00134700 eigenvalues EBANDS = -2558.68028628 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.11557066 eV energy without entropy = -416.11422366 energy(sigma->0) = -416.11512166 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11406 total energy-change (2. order) :-0.3882000E-01 (-0.7363615E-04) number of electron 674.0000010 magnetization -0.1159448 augmentation part 200.1823898 magnetization -0.0539931 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.028567 electrons x Angstroem Tr[quadrupol] -14398.204047 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000024 eV added-field ion interaction -1.949031 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11555E-01 rms(broyden)= 0.11554E-01 rms(prec ) = 0.12208E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5509 25.1484 9.7849 2.8857 2.5361 2.5361 1.9351 1.5251 1.5251 1.3267 1.3267 1.3299 0.8386 0.8386 0.8479 0.7970 0.6478 0.6478 0.4856 0.4856 0.5188 0.5188 0.4265 0.0999 0.3816 0.3164 0.3164 0.1657 0.1691 0.1691 0.1686 0.1935 0.1997 0.3207 0.3145 0.2995 0.2910 0.2758 0.2565 0.2431 0.2459 0.2459 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.70325591 Ewald energy TEWEN = 353627.00994326 -Hartree energ DENC = -403520.77512175 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.60773045 PAW double counting = 61493.07737516 -59871.43532702 entropy T*S EENTRO = -0.00135396 eigenvalues EBANDS = -2552.29152602 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.15439066 eV energy without entropy = -416.15303670 energy(sigma->0) = -416.15393934 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11363 total energy-change (2. order) :-0.3111058E-01 (-0.5035477E-04) number of electron 674.0000010 magnetization -0.0679188 augmentation part 200.1793190 magnetization -0.0307031 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.035545 electrons x Angstroem Tr[quadrupol] -14398.135090 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000037 eV added-field ion interaction -2.955341 eV (added to PSCEN) Broyden mixing: rms(total) = 0.80860E-02 rms(broyden)= 0.80854E-02 rms(prec ) = 0.10237E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5580 25.0973 10.5685 2.8636 2.6533 2.6533 1.9462 1.4918 1.4918 1.4259 1.4259 1.3891 0.9895 0.8599 0.8599 0.8029 0.6728 0.5994 0.5994 0.5952 0.4829 0.4829 0.4862 0.1008 0.3882 0.3487 0.3151 0.3151 0.1657 0.1690 0.1690 0.1688 0.1933 0.1997 0.3115 0.3192 0.2958 0.2763 0.2695 0.2565 0.2461 0.2461 0.2431 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.69693272 Ewald energy TEWEN = 353627.00994326 -Hartree energ DENC = -403521.56263862 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.58469017 PAW double counting = 61493.60578094 -59871.96236611 entropy T*S EENTRO = -0.00152228 eigenvalues EBANDS = -2550.50695463 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.18550124 eV energy without entropy = -416.18397896 energy(sigma->0) = -416.18499381 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10176 total energy-change (2. order) :-0.1325048E-01 (-0.1957749E-04) number of electron 674.0000010 magnetization -0.0479773 augmentation part 200.1778721 magnetization -0.0243293 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.042584 electrons x Angstroem Tr[quadrupol] -14398.150312 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000053 eV added-field ion interaction -3.667694 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61045E-02 rms(broyden)= 0.61041E-02 rms(prec ) = 0.78083E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5589 25.0601 11.2089 3.0314 2.8484 2.5668 1.9084 1.4920 1.4920 1.4571 1.4571 1.4046 0.9073 0.9073 0.9421 0.9421 0.7768 0.6112 0.6112 0.5281 0.5281 0.4777 0.4777 0.1004 0.4256 0.3739 0.3456 0.3191 0.3191 0.1658 0.1691 0.1691 0.1687 0.1934 0.1997 0.3160 0.3047 0.2961 0.2757 0.2620 0.2563 0.2429 0.2467 0.2467 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.98456404 Ewald energy TEWEN = 353627.00994326 -Hartree energ DENC = -403522.81990834 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.57531142 PAW double counting = 61493.56986443 -59871.92697415 entropy T*S EENTRO = -0.00155553 eigenvalues EBANDS = -2548.54063018 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.19875173 eV energy without entropy = -416.19719620 energy(sigma->0) = -416.19823322 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9575 total energy-change (2. order) :-0.5952198E-02 (-0.1284195E-04) number of electron 674.0000010 magnetization -0.0278218 augmentation part 200.1776576 magnetization -0.0127494 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.049540 electrons x Angstroem Tr[quadrupol] -14398.219530 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000072 eV added-field ion interaction -3.675532 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43817E-02 rms(broyden)= 0.43814E-02 rms(prec ) = 0.54830E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5589 24.9774 11.6629 3.5105 2.8569 2.2434 1.5208 1.5208 1.8293 1.8293 1.2027 1.2027 1.2654 1.2654 0.8820 0.8820 0.7558 0.6214 0.6214 0.5843 0.5843 0.4750 0.4750 0.5116 0.1016 0.3956 0.3672 0.3174 0.3174 0.1659 0.1695 0.1695 0.1684 0.1934 0.1996 0.3270 0.3116 0.2942 0.2942 0.2758 0.2568 0.2426 0.2465 0.2465 0.2506 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.97670743 Ewald energy TEWEN = 353627.00994326 -Hartree energ DENC = -403524.07491981 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.57125006 PAW double counting = 61493.07998976 -59871.43660044 entropy T*S EENTRO = -0.00158566 eigenvalues EBANDS = -2547.28012185 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.20470393 eV energy without entropy = -416.20311827 energy(sigma->0) = -416.20417537 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8638 total energy-change (2. order) :-0.2389955E-02 (-0.5732070E-05) number of electron 674.0000010 magnetization -0.0053239 augmentation part 200.1784814 magnetization 0.0026232 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.053312 electrons x Angstroem Tr[quadrupol] -14398.263583 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000083 eV added-field ion interaction -3.478211 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39016E-02 rms(broyden)= 0.39014E-02 rms(prec ) = 0.51749E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3394 17.3179 8.7904 3.3979 2.5018 2.0009 1.5313 1.5313 1.3860 1.3860 1.2088 1.2088 0.9513 0.9513 0.8373 0.7700 0.6969 0.5691 0.4844 0.4844 0.4830 0.1252 0.3865 0.3865 0.3683 0.1503 0.1682 0.1682 0.1676 0.1966 0.2210 0.3218 0.2374 0.2430 0.2484 0.2465 0.3082 0.2719 0.2834 0.2978 0.2920 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.17401641 Ewald energy TEWEN = 353627.00994326 -Hartree energ DENC = -403524.70947977 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.56984360 PAW double counting = 61492.92911984 -59871.28436052 entropy T*S EENTRO = -0.00158368 eigenvalues EBANDS = -2546.84522634 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.20709388 eV energy without entropy = -416.20551020 energy(sigma->0) = -416.20656599 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7740 total energy-change (2. order) :-0.1007543E-02 (-0.3091070E-05) number of electron 674.0000010 magnetization 0.0017949 augmentation part 200.1800667 magnetization 0.0042417 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.053925 electrons x Angstroem Tr[quadrupol] -14398.302625 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000085 eV added-field ion interaction -3.035499 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22676E-02 rms(broyden)= 0.22673E-02 rms(prec ) = 0.29296E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3419 17.2636 9.3162 3.7204 2.4702 2.0494 1.5247 1.5247 1.2249 1.2249 1.3406 1.3406 1.0444 1.0444 0.8423 0.8423 0.6966 0.5836 0.5584 0.4531 0.4531 0.4492 0.1159 0.4088 0.3655 0.3655 0.1478 0.1675 0.1675 0.1689 0.1948 0.3175 0.3112 0.2220 0.2940 0.2834 0.2728 0.2728 0.2362 0.2430 0.2461 0.2472 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.61672731 Ewald energy TEWEN = 353627.00994326 -Hartree energ DENC = -403524.98068840 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.57000436 PAW double counting = 61493.57170818 -59871.92959722 entropy T*S EENTRO = -0.00154652 eigenvalues EBANDS = -2547.01528571 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.20810142 eV energy without entropy = -416.20655491 energy(sigma->0) = -416.20758592 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7231 total energy-change (2. order) :-0.6527760E-03 (-0.1977968E-05) number of electron 674.0000010 magnetization 0.0116749 augmentation part 200.1797252 magnetization 0.0121622 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.056483 electrons x Angstroem Tr[quadrupol] -14398.363082 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000093 eV added-field ion interaction -2.505409 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18674E-02 rms(broyden)= 0.18671E-02 rms(prec ) = 0.24759E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3475 17.2805 9.7034 3.8843 2.4843 2.0553 1.4668 1.4668 1.6021 1.3062 1.3062 1.3798 1.1174 0.9824 0.9824 0.7581 0.7581 0.6895 0.5648 0.4713 0.4713 0.4549 0.4290 0.1150 0.3726 0.3726 0.1486 0.1689 0.1674 0.1676 0.1947 0.3328 0.3178 0.2209 0.3058 0.2921 0.2759 0.2759 0.2779 0.2368 0.2472 0.2438 0.2435 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.14680894 Ewald energy TEWEN = 353627.00994326 -Hartree energ DENC = -403525.71434476 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.57113434 PAW double counting = 61493.69997216 -59872.05952142 entropy T*S EENTRO = -0.00155298 eigenvalues EBANDS = -2546.81182706 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.20875420 eV energy without entropy = -416.20720122 energy(sigma->0) = -416.20823654 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6543 total energy-change (2. order) :-0.7367277E-04 (-0.7296183E-06) number of electron 674.0000010 magnetization 0.0134362 augmentation part 200.1792949 magnetization 0.0115513 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.057878 electrons x Angstroem Tr[quadrupol] -14398.397829 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000098 eV added-field ion interaction -2.394607 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15712E-02 rms(broyden)= 0.15708E-02 rms(prec ) = 0.20932E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3528 17.2335 9.9320 4.2053 2.4865 2.0688 1.8732 1.4343 1.4343 1.3585 1.3585 1.5148 1.0280 1.0280 1.0446 0.7853 0.7853 0.6806 0.5555 0.4850 0.4850 0.5143 0.5143 0.1130 0.4103 0.3720 0.3720 0.1488 0.1689 0.1673 0.1678 0.1950 0.3199 0.3153 0.2209 0.3003 0.2938 0.2755 0.2755 0.2781 0.2368 0.2437 0.2437 0.2471 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.25760562 Ewald energy TEWEN = 353627.00994326 -Hartree energ DENC = -403526.33106349 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.57269153 PAW double counting = 61493.76838191 -59872.12749970 entropy T*S EENTRO = -0.00156192 eigenvalues EBANDS = -2546.30795839 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.20882787 eV energy without entropy = -416.20726595 energy(sigma->0) = -416.20830723 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6652 total energy-change (2. order) :-0.1996004E-03 (-0.8959341E-06) number of electron 674.0000010 magnetization 0.0065442 augmentation part 200.1792415 magnetization 0.0037518 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.059367 electrons x Angstroem Tr[quadrupol] -14398.423733 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000103 eV added-field ion interaction -2.456206 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12150E-02 rms(broyden)= 0.12145E-02 rms(prec ) = 0.15782E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3585 17.2351 10.1777 4.4408 2.4170 2.1777 2.1777 1.4478 1.4478 1.5629 1.3267 1.3267 1.0426 1.0426 0.9832 0.9832 0.7478 0.7478 0.7117 0.5662 0.4741 0.4741 0.4741 0.4602 0.1205 0.3843 0.3692 0.3692 0.1475 0.1675 0.1675 0.1691 0.1950 0.3192 0.3144 0.2208 0.2951 0.2923 0.2748 0.2748 0.2763 0.2368 0.2438 0.2438 0.2472 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.19600139 Ewald energy TEWEN = 353627.00994326 -Hartree energ DENC = -403526.89034431 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.57352350 PAW double counting = 61493.59349738 -59871.95108334 entropy T*S EENTRO = -0.00156013 eigenvalues EBANDS = -2545.68963854 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.20902747 eV energy without entropy = -416.20746734 energy(sigma->0) = -416.20850743 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5570 total energy-change (2. order) :-0.3054647E-03 (-0.7582088E-06) number of electron 674.0000010 magnetization 0.0034937 augmentation part 200.1794342 magnetization 0.0020491 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.060500 electrons x Angstroem Tr[quadrupol] -14398.429635 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000107 eV added-field ion interaction -2.683601 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78530E-03 rms(broyden)= 0.78464E-03 rms(prec ) = 0.10034E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3381 15.4732 8.4806 3.9200 1.9529 1.9529 2.3148 2.3148 2.2257 1.4484 1.0467 1.0467 0.9959 0.9959 0.7955 0.6748 0.6748 0.5284 0.5284 0.4518 0.4518 0.4562 0.1324 0.1324 0.3878 0.3658 0.1695 0.1667 0.1678 0.3386 0.3189 0.2184 0.2267 0.3001 0.2952 0.2914 0.2722 0.2790 0.2474 0.2408 0.2425 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.96860326 Ewald energy TEWEN = 353627.00994326 -Hartree energ DENC = -403527.18468404 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.57338432 PAW double counting = 61493.36993454 -59871.72686765 entropy T*S EENTRO = -0.00155600 eigenvalues EBANDS = -2545.16872395 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.20933294 eV energy without entropy = -416.20777693 energy(sigma->0) = -416.20881427 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5221 total energy-change (2. order) :-0.1725295E-03 (-0.2974343E-06) number of electron 674.0000010 magnetization 0.0035922 augmentation part 200.1794672 magnetization 0.0029448 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.061191 electrons x Angstroem Tr[quadrupol] -14398.431487 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000110 eV added-field ion interaction -2.896825 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38822E-03 rms(broyden)= 0.38687E-03 rms(prec ) = 0.46709E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3411 15.5615 9.1742 3.9183 2.3692 2.3692 1.9258 1.9258 2.2247 1.5298 1.0466 1.0466 1.0177 1.0177 0.8235 0.6916 0.6916 0.5680 0.5680 0.4644 0.4410 0.4410 0.1348 0.1348 0.4195 0.1693 0.1666 0.1679 0.3654 0.3654 0.2223 0.2223 0.3208 0.3065 0.3065 0.2952 0.2890 0.2781 0.2743 0.2474 0.2409 0.2426 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.75537605 Ewald energy TEWEN = 353627.00994326 -Hartree energ DENC = -403527.39696715 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.57331572 PAW double counting = 61493.33087691 -59871.68810835 entropy T*S EENTRO = -0.00155316 eigenvalues EBANDS = -2544.74302207 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.20950547 eV energy without entropy = -416.20795231 energy(sigma->0) = -416.20898775 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3888 total energy-change (2. order) :-0.1241134E-03 (-0.1452880E-06) number of electron 674.0000010 magnetization 0.0039701 augmentation part 200.1794376 magnetization 0.0033179 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.061635 electrons x Angstroem Tr[quadrupol] -14398.427167 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000111 eV added-field ion interaction -3.101694 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33358E-03 rms(broyden)= 0.33205E-03 rms(prec ) = 0.44199E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3414 15.5575 9.6369 3.8805 1.8964 1.8964 2.3812 2.3812 2.2247 1.7458 1.0448 1.0448 1.0893 1.0893 0.8912 0.7088 0.7088 0.6476 0.5735 0.4813 0.4813 0.4417 0.4417 0.1361 0.1361 0.3916 0.3688 0.1692 0.1667 0.1679 0.3528 0.2223 0.2223 0.3207 0.2408 0.2427 0.2474 0.3021 0.2669 0.2744 0.2786 0.2923 0.2951 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.55050558 Ewald energy TEWEN = 353627.00994326 -Hartree energ DENC = -403527.51426501 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.57332945 PAW double counting = 61493.36250788 -59871.71999961 entropy T*S EENTRO = -0.00155470 eigenvalues EBANDS = -2544.42072973 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.20962958 eV energy without entropy = -416.20807488 energy(sigma->0) = -416.20911135 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3724 total energy-change (2. order) :-0.9139779E-04 (-0.1132072E-06) number of electron 674.0000010 magnetization 0.0008859 augmentation part 200.1794245 magnetization 0.0000517 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.062120 electrons x Angstroem Tr[quadrupol] -14398.424210 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000113 eV added-field ion interaction -3.311456 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29036E-03 rms(broyden)= 0.28860E-03 rms(prec ) = 0.38870E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3325 15.4266 9.6476 3.7049 2.4481 2.4481 1.9665 1.9665 2.3136 1.9195 1.2580 1.0506 1.0506 0.9819 0.9819 0.8246 0.6723 0.6723 0.6271 0.5104 0.5104 0.4380 0.4380 0.1358 0.1358 0.4241 0.1692 0.1666 0.1680 0.3644 0.3644 0.2223 0.2223 0.3263 0.3172 0.2981 0.2932 0.2932 0.2787 0.2755 0.2547 0.2392 0.2475 0.2427 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.34074219 Ewald energy TEWEN = 353627.00994326 -Hartree energ DENC = -403527.66107478 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.57341574 PAW double counting = 61493.38104846 -59871.73871250 entropy T*S EENTRO = -0.00155644 eigenvalues EBANDS = -2544.06416023 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.20972098 eV energy without entropy = -416.20816454 energy(sigma->0) = -416.20920217 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4438 total energy-change (2. order) :-0.7274180E-04 (-0.1308179E-06) number of electron 674.0000010 magnetization 0.0001365 augmentation part 200.1794629 magnetization 0.0000059 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.061297 electrons x Angstroem Tr[quadrupol] -14398.543317 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000110 eV added-field ion interaction -1.072943 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10792E-02 rms(broyden)= 0.10786E-02 rms(prec ) = 0.15702E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3331 15.7329 9.8840 3.8869 2.4531 2.4531 1.9283 1.9283 2.2863 1.9909 1.2877 1.0602 1.0602 1.0331 1.0331 0.8369 0.7530 0.6593 0.6593 0.0121 0.5912 0.5378 0.4500 0.4500 0.4155 0.4032 0.3648 0.3556 0.1503 0.1686 0.1686 0.1661 0.3199 0.3156 0.2215 0.2981 0.2958 0.2841 0.2767 0.2717 0.2304 0.2547 0.2374 0.2475 0.2425 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.57925773 Ewald energy TEWEN = 353627.00994326 -Hartree energ DENC = -403527.80434466 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.57341612 PAW double counting = 61493.33735755 -59871.69520506 entropy T*S EENTRO = -0.00155269 eigenvalues EBANDS = -2546.15929928 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.20979372 eV energy without entropy = -416.20824103 energy(sigma->0) = -416.20927616 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2534 total energy-change (2. order) :-0.7882787E-05 (-0.1189567E-07) number of electron 674.0000010 magnetization 0.0001365 augmentation part 200.1794629 magnetization 0.0000059 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 -0.060914 electrons x Angstroem Tr[quadrupol] -14398.598801 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000109 eV added-field ion interaction 0.024221 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.67642388 Ewald energy TEWEN = 353627.00994326 -Hartree energ DENC = -403527.79506675 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.57336246 PAW double counting = 61493.32260414 -59871.68038548 entropy T*S EENTRO = -0.00155321 eigenvalues EBANDS = -2547.26576322 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.20980160 eV energy without entropy = -416.20824839 energy(sigma->0) = -416.20928387 -------------------------------------------------------------------------------------------------------- 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 -73.8849 2 -73.8771 3 -73.8778 4 -73.8876 5 -73.8854 6 -73.8880 7 -73.8817 8 -73.8896 9 -73.8948 10 -73.8753 11 -73.8866 12 -73.8741 13 -73.8908 14 -73.8841 15 -73.8891 16 -73.8791 17 -74.3981 18 -74.4113 19 -74.3958 20 -74.3989 21 -74.3970 22 -74.4103 23 -74.3946 24 -74.4151 25 -74.4009 26 -74.3989 27 -74.4019 28 -74.3982 29 -74.4097 30 -74.4058 31 -74.4063 32 -74.4092 33 -74.4246 34 -74.3988 35 -74.4238 36 -74.4044 37 -74.3971 38 -74.3885 39 -74.4003 40 -74.4009 41 -74.4009 42 -74.3989 43 -74.4023 44 -74.3980 45 -74.3854 46 -74.4001 47 -74.4251 48 -74.3915 49 -73.8981 50 -73.8707 51 -73.9140 52 -73.8827 53 -73.9452 54 -73.8550 55 -73.8943 56 -73.8856 57 -73.8848 58 -73.8820 59 -73.8834 60 -73.8802 61 -73.8949 62 -73.9281 63 -73.8686 64 -73.8911 65 -38.6409 66 -39.8631 67 -39.7729 68 -40.1985 69 -76.9300 70 -76.4105 71 -75.8868 72 -76.3475 73 -94.9139 E-fermi : -0.2331 XC(G=0): -5.1442 alpha+bet : -5.3838 Fermi energy: -0.2331026693 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.3626 1.00000 2 -21.0469 1.00000 3 -20.9336 1.00000 4 -19.9090 1.00000 5 -11.1485 1.00000 6 -9.8388 1.00000 7 -9.6393 1.00000 8 -8.7434 1.00000 9 -8.4694 1.00000 10 -7.9996 1.00000 11 -7.9957 1.00000 12 -7.9941 1.00000 13 -7.9934 1.00000 14 -7.9907 1.00000 15 -7.9862 1.00000 16 -7.3652 1.00000 17 -7.3111 1.00000 18 -7.0673 1.00000 19 -7.0647 1.00000 20 -7.0615 1.00000 21 -6.9268 1.00000 22 -6.9243 1.00000 23 -6.9214 1.00000 24 -6.9187 1.00000 25 -6.9167 1.00000 26 -6.9056 1.00000 27 -6.9010 1.00000 28 -6.8994 1.00000 29 -6.8972 1.00000 30 -6.6871 1.00000 31 -6.6183 1.00000 32 -6.4641 1.00000 33 -6.4602 1.00000 34 -6.4588 1.00000 35 -6.4039 1.00000 36 -6.1845 1.00000 37 -6.1615 1.00000 38 -6.1597 1.00000 39 -6.1570 1.00000 40 -6.1530 1.00000 41 -6.1517 1.00000 42 -6.1507 1.00000 43 -6.1481 1.00000 44 -6.1473 1.00000 45 -6.1456 1.00000 46 -6.1434 1.00000 47 -6.1406 1.00000 48 -6.1394 1.00000 49 -6.1371 1.00000 50 -6.1354 1.00000 51 -6.0564 1.00000 52 -6.0504 1.00000 53 -6.0482 1.00000 54 -5.9973 1.00000 55 -5.9925 1.00000 56 -5.9902 1.00000 57 -5.9879 1.00000 58 -5.9862 1.00000 59 -5.9833 1.00000 60 -5.8396 1.00000 61 -5.8009 1.00000 62 -5.7941 1.00000 63 -5.7917 1.00000 64 -5.7903 1.00000 65 -5.7840 1.00000 66 -5.6757 1.00000 67 -5.6731 1.00000 68 -5.6682 1.00000 69 -5.6665 1.00000 70 -5.6640 1.00000 71 -5.6623 1.00000 72 -5.4276 1.00000 73 -5.3331 1.00000 74 -5.3227 1.00000 75 -5.3192 1.00000 76 -5.3181 1.00000 77 -5.3162 1.00000 78 -5.3030 1.00000 79 -5.2558 1.00000 80 -5.2249 1.00000 81 -5.2175 1.00000 82 -5.1839 1.00000 83 -5.1691 1.00000 84 -5.1575 1.00000 85 -5.1542 1.00000 86 -5.1529 1.00000 87 -5.1398 1.00000 88 -5.1213 1.00000 89 -5.1189 1.00000 90 -5.1140 1.00000 91 -5.1135 1.00000 92 -5.1119 1.00000 93 -5.1073 1.00000 94 -5.0943 1.00000 95 -4.7222 1.00000 96 -4.7174 1.00000 97 -4.7084 1.00000 98 -4.7023 1.00000 99 -4.7003 1.00000 100 -4.6959 1.00000 101 -4.6591 1.00000 102 -4.6548 1.00000 103 -4.6520 1.00000 104 -4.6480 1.00000 105 -4.6459 1.00000 106 -4.6447 1.00000 107 -4.6422 1.00000 108 -4.6420 1.00000 109 -4.6408 1.00000 110 -4.6395 1.00000 111 -4.6332 1.00000 112 -4.6139 1.00000 113 -4.5238 1.00000 114 -4.5156 1.00000 115 -4.5122 1.00000 116 -4.5108 1.00000 117 -4.5084 1.00000 118 -4.5073 1.00000 119 -4.2772 1.00000 120 -4.2457 1.00000 121 -4.2265 1.00000 122 -4.2251 1.00000 123 -4.2209 1.00000 124 -4.2122 1.00000 125 -4.2093 1.00000 126 -4.2061 1.00000 127 -4.2022 1.00000 128 -4.1385 1.00000 129 -4.1360 1.00000 130 -4.1311 1.00000 131 -4.0953 1.00000 132 -4.0807 1.00000 133 -4.0719 1.00000 134 -4.0685 1.00000 135 -4.0633 1.00000 136 -4.0543 1.00000 137 -4.0540 1.00000 138 -4.0328 1.00000 139 -3.9222 1.00000 140 -3.9173 1.00000 141 -3.9170 1.00000 142 -3.9126 1.00000 143 -3.9079 1.00000 144 -3.9032 1.00000 145 -3.8991 1.00000 146 -3.8987 1.00000 147 -3.8795 1.00000 148 -3.7883 1.00000 149 -3.7862 1.00000 150 -3.6945 1.00000 151 -3.6892 1.00000 152 -3.6846 1.00000 153 -3.6816 1.00000 154 -3.6777 1.00000 155 -3.6734 1.00000 156 -3.5996 1.00000 157 -3.5963 1.00000 158 -3.5859 1.00000 159 -3.5679 1.00000 160 -3.4347 1.00000 161 -3.4320 1.00000 162 -3.4282 1.00000 163 -3.4263 1.00000 164 -3.4221 1.00000 165 -3.4214 1.00000 166 -3.3343 1.00000 167 -3.3260 1.00000 168 -3.3254 1.00000 169 -3.3189 1.00000 170 -3.3144 1.00000 171 -3.3097 1.00000 172 -3.3036 1.00000 173 -3.2782 1.00000 174 -3.2722 1.00000 175 -3.2549 1.00000 176 -3.2508 1.00000 177 -3.2404 1.00000 178 -3.2398 1.00000 179 -3.2353 1.00000 180 -3.2328 1.00000 181 -3.2305 1.00000 182 -3.2287 1.00000 183 -3.2276 1.00000 184 -3.2237 1.00000 185 -3.2207 1.00000 186 -3.2203 1.00000 187 -3.2164 1.00000 188 -3.2131 1.00000 189 -3.2115 1.00000 190 -3.2058 1.00000 191 -3.2048 1.00000 192 -3.2015 1.00000 193 -3.1860 1.00000 194 -3.1043 1.00000 195 -3.1007 1.00000 196 -3.0925 1.00000 197 -3.0865 1.00000 198 -3.0843 1.00000 199 -3.0728 1.00000 200 -3.0444 1.00000 201 -3.0332 1.00000 202 -3.0278 1.00000 203 -3.0202 1.00000 204 -3.0160 1.00000 205 -3.0124 1.00000 206 -2.9659 1.00000 207 -2.9509 1.00000 208 -2.9356 1.00000 209 -2.9295 1.00000 210 -2.9168 1.00000 211 -2.9069 1.00000 212 -2.9050 1.00000 213 -2.9001 1.00000 214 -2.8919 1.00000 215 -2.8537 1.00000 216 -2.7065 1.00000 217 -2.5735 1.00000 218 -2.5317 1.00000 219 -2.5292 1.00000 220 -2.5228 1.00000 221 -2.5202 1.00000 222 -2.5167 1.00000 223 -2.5153 1.00000 224 -2.4659 1.00000 225 -2.4652 1.00000 226 -2.4573 1.00000 227 -2.4567 1.00000 228 -2.4546 1.00000 229 -2.4427 1.00000 230 -2.4199 1.00000 231 -2.4054 1.00000 232 -2.3979 1.00000 233 -2.3933 1.00000 234 -2.3412 1.00000 235 -2.3307 1.00000 236 -2.2965 1.00000 237 -2.2584 1.00000 238 -2.2530 1.00000 239 -2.2519 1.00000 240 -2.2476 1.00000 241 -2.2467 1.00000 242 -2.2414 1.00000 243 -2.1708 1.00000 244 -2.1628 1.00000 245 -2.1602 1.00000 246 -2.1531 1.00000 247 -2.1187 1.00000 248 -2.0570 1.00000 249 -1.8833 1.00000 250 -1.8728 1.00000 251 -1.8658 1.00000 252 -1.8618 1.00000 253 -1.8604 1.00000 254 -1.8557 1.00000 255 -1.8223 1.00000 256 -1.8034 1.00000 257 -1.7871 1.00000 258 -1.7845 1.00000 259 -1.7788 1.00000 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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 !!! | | | | Specifying the vdW parameters | | VDW_A1 = 0.429 | | VDW_A2 = 4.441 | | VDW_S8 = 0.787 | | in the INCAR file will overwrite the defaults for pbe. 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-.107E+02 -.114E-03 0.112E-03 -.121E-01 ----------------------------------------------------------------------------------------------- -.735E+02 -.486E+02 -.654E+01 -.455E-12 -.142E-12 -.268E-10 0.735E+02 0.486E+02 0.346E+01 -.150E-02 0.558E-03 0.309E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00206 6.36551 0.01843 0.001930 -0.001276 -0.009177 9.61879 8.76641 0.01617 0.001642 -0.001678 -0.004553 8.23237 6.36658 0.01717 0.001532 -0.000897 -0.009290 6.84458 8.76669 0.02542 0.000982 -0.001678 -0.006222 12.38742 3.96439 0.01975 0.001986 -0.000233 -0.007395 11.00379 1.56232 0.03040 0.000948 -0.000203 -0.003796 9.61786 3.96418 0.02048 0.001357 -0.000499 -0.009205 2.68868 1.56534 0.01981 0.001699 0.000911 -0.007610 15.16055 8.76616 0.03110 0.002207 -0.001236 -0.004528 13.77248 6.36718 0.01613 0.002999 -0.000794 -0.004619 12.38762 8.76583 0.02341 0.002391 -0.001047 -0.004448 5.45937 6.36630 0.01494 0.002023 0.000411 -0.007831 8.23112 1.56261 0.02583 0.001942 -0.000690 -0.006514 6.84676 3.96368 0.01856 0.001787 -0.000287 -0.012552 5.45997 1.56288 0.02379 0.000829 -0.000584 -0.009514 4.07340 3.96411 0.01379 0.000664 -0.001014 -0.011772 12.38796 7.16078 2.31612 0.002444 -0.000673 -0.006890 11.00331 4.75744 2.31495 0.002707 -0.001573 -0.014512 9.61830 7.16397 2.31180 0.001430 -0.002174 -0.007223 13.77441 4.76007 2.30651 -0.000361 -0.000481 -0.008388 11.00338 9.56110 2.32230 0.002107 0.001305 -0.007017 4.07622 2.36123 2.31590 -0.002020 -0.000086 -0.011181 8.23384 9.56566 2.31301 -0.001966 0.002649 -0.013623 12.39241 2.35786 2.32084 -0.005752 0.002633 -0.006902 8.23106 4.76033 2.30996 -0.001835 -0.001963 -0.010688 6.84353 7.16073 2.31298 -0.000412 -0.000222 -0.005135 5.45818 4.75934 2.30466 -0.004138 -0.000949 -0.018324 15.16056 7.15887 2.31646 0.000467 0.000507 -0.003713 9.61870 2.35613 2.32076 -0.001059 0.002571 -0.007888 13.77371 9.56039 2.32572 0.001941 -0.000204 -0.005833 6.84541 2.35880 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-0.067498 5.45608 1.54328 6.88105 -0.000986 -0.002796 -0.012229 4.05307 3.93564 6.83568 -0.004620 -0.009288 -0.021841 8.23065 1.54806 6.88636 0.000554 -0.003402 -0.024686 5.45237 6.34544 6.85239 0.002213 0.002494 -0.014233 15.15297 8.75367 6.88959 -0.002100 -0.002082 -0.007766 13.75202 6.35788 6.84041 -0.000807 -0.003560 -0.004291 12.38342 8.75529 6.88320 -0.000423 -0.001928 -0.008624 2.67945 1.54404 6.88064 -0.001446 -0.000592 -0.013292 12.37783 3.94914 6.87365 -0.001017 -0.000387 -0.009856 10.99808 1.54887 6.88750 -0.004678 0.003709 -0.012288 9.62083 3.94725 6.87224 0.028066 -0.002718 -0.083703 9.61569 8.75615 6.87616 -0.007796 -0.007852 -0.013486 8.24411 6.36869 6.82280 -0.002114 0.002120 0.014504 6.84582 8.75527 6.88133 0.002460 -0.010880 -0.011390 11.00023 6.35297 6.87370 -0.007530 -0.003972 -0.005784 8.23294 3.84395 9.60070 -0.598236 0.962665 0.167816 8.28547 5.44354 8.78990 0.003658 0.336185 0.339821 5.54127 4.89103 9.60453 0.073815 0.027576 0.062651 4.69291 6.19322 9.59548 -0.097142 0.109715 0.155467 7.71904 4.95273 9.47581 0.530609 -1.058013 -0.896076 4.73409 5.29552 9.22307 -0.004548 0.057263 0.010220 8.50567 3.27045 10.79466 -0.402026 0.581845 0.529498 6.40116 4.39907 11.55357 -0.973653 -0.165019 0.461594 7.82015 4.53300 11.38140 1.505181 -0.790872 -0.153392 ----------------------------------------------------------------------------------- total drift: -0.000312 0.000013 0.010810 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -453.9329216624 eV energy without entropy= -453.9313684486 energy(sigma->0) = -453.93240392 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 7.201 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 7.791 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 7.837 34 0.366 0.274 7.199 7.840 35 0.366 0.275 7.195 7.836 36 0.366 0.274 7.198 7.837 37 0.365 0.273 7.198 7.835 38 0.365 0.272 7.198 7.835 39 0.365 0.273 7.198 7.835 40 0.365 0.273 7.197 7.836 41 0.366 0.273 7.198 7.838 42 0.366 0.274 7.198 7.838 43 0.366 0.274 7.198 7.839 44 0.366 0.274 7.198 7.838 45 0.366 0.273 7.202 7.840 46 0.365 0.273 7.197 7.836 47 0.365 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 0.214 7.205 7.793 51 0.368 0.213 7.211 7.791 52 0.375 0.214 7.203 7.792 53 0.362 0.215 7.206 7.784 54 0.374 0.213 7.206 7.793 55 0.376 0.215 7.209 7.799 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 7.202 7.791 60 0.376 0.216 7.210 7.802 61 0.376 0.216 7.201 7.793 62 0.384 0.227 7.216 7.827 63 0.374 0.213 7.205 7.792 64 0.375 0.216 7.203 7.793 65 0.942 0.665 0.302 1.909 66 1.124 0.650 0.321 2.095 67 1.159 0.641 0.350 2.151 68 1.180 0.631 0.354 2.165 69 0.152 0.630 0.000 0.782 70 0.147 0.639 0.000 0.787 71 0.153 0.624 0.000 0.778 72 0.154 0.628 0.000 0.782 73 0.527 0.678 0.100 1.305 -------------------------------------------------- tot 29.23 21.40 462.28 512.92 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): 5891.620 User time (sec): 4595.526 System time (sec): 1296.094 Elapsed time (sec): 5894.156 Maximum memory used (kb): 217392. Average memory used (kb): N/A Minor page faults: 217229 Major page faults: 0 Voluntary context switches: 2996