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 22:00:37 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 2.76 44 2.76 23 2.77 22 2.77 20 2.77 18 2.77 46 2.77 29 2.77 32 2.78 6 2.79 8 2.80 5 2.81 25 0.495 0.496 0.080- 43 2.76 41 2.76 18 2.77 26 2.77 42 2.77 31 2.77 27 2.77 19 2.78 29 2.78 7 2.79 14 2.79 3 2.80 26 0.244 0.746 0.080- 43 2.76 45 2.76 32 2.76 28 2.77 27 2.77 25 2.77 19 2.77 23 2.78 47 2.78 4 2.80 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 2.76 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 62 2.77 47 2.77 43 2.79 41 2.79 61 2.81 63 2.82 46 0.078 0.079 0.158- 32 2.76 45 2.76 44 2.76 48 2.77 35 2.77 39 2.77 24 2.77 47 2.78 23 2.78 57 2.79 63 2.80 59 2.80 47 0.078 0.828 0.158- 43 2.77 32 2.77 34 2.77 45 2.77 53 2.77 40 2.77 48 2.77 46 2.78 28 2.78 26 2.78 63 2.80 54 2.81 48 0.828 0.078 0.158- 32 2.76 40 2.77 44 2.77 42 2.77 46 2.77 30 2.77 37 2.77 47 2.77 29 2.78 59 2.80 52 2.80 54 2.80 49 0.412 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 66 2.77 52 2.77 64 2.77 49 2.78 62 2.79 44 2.80 42 2.80 41 2.81 61 0.411 0.912 0.237- 62 2.75 50 2.76 57 2.77 56 2.77 63 2.77 64 2.77 38 2.80 39 2.80 45 2.81 62 0.412 0.663 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 0.543 0.400 0.330- 69 1.23 71 1.36 66 1.80 73 1.96 66 0.464 0.567 0.302- 69 1.03 65 1.80 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 1.03 65 1.23 70 0.151 0.551 0.317- 68 0.97 67 0.98 71 0.597 0.341 0.372- 65 1.36 72 0.348 0.458 0.398- 73 0.469 0.472 0.392- 65 1.96 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) 0.660862490 0.662968700 0.000635440 0.411070030 0.913021610 0.000557330 0.410990950 0.663079720 0.000591960 0.160830860 0.913051660 0.000875650 0.910856040 0.412891730 0.000680540 0.911146160 0.162715000 0.001046840 0.661062310 0.412870040 0.000705960 0.160993810 0.163029880 0.000683180 0.910930880 0.912995680 0.001070700 0.910657710 0.663142250 0.000555530 0.660839040 0.912961020 0.000806320 0.160890760 0.663049550 0.000515210 0.661045490 0.162745480 0.000890040 0.411144920 0.412817070 0.000640280 0.411083210 0.162774170 0.000820290 0.160975520 0.412862210 0.000476370 0.744453040 0.745795580 0.079723190 0.744715940 0.495487200 0.079683390 0.494473280 0.746127030 0.079574480 0.994523350 0.495761500 0.079392290 0.494573260 0.995787740 0.079935650 0.244700900 0.245923340 0.079716310 0.244533200 0.996261760 0.079617070 0.994967800 0.245571780 0.079885790 0.494519080 0.495789770 0.079511290 0.244367990 0.745789910 0.079614430 0.244468370 0.495685750 0.079329820 0.994631110 0.745596790 0.079734050 0.744878990 0.245389880 0.079882530 0.744483490 0.995714770 0.080053110 0.494597070 0.245669710 0.079815140 0.994934950 0.995112220 0.080335270 0.328329780 0.328218590 0.157199150 0.077817560 0.578331380 0.156737900 0.077824830 0.328294150 0.157332450 0.827910070 0.578119030 0.157161400 0.578147690 0.078749730 0.157793000 0.578027950 0.828686340 0.157571070 0.327856320 0.078927810 0.157615750 0.827731480 0.829172620 0.157505990 0.578586140 0.578331540 0.157038430 0.579004670 0.328206870 0.157229220 0.327994910 0.578557690 0.156778190 0.828621300 0.327791920 0.157537980 0.327356040 0.830083830 0.156943180 0.077914310 0.078555410 0.157772530 0.078425690 0.827892480 0.158017810 0.828335130 0.078348210 0.157942320 0.412499060 0.409883730 0.235216850 0.411753370 0.160733720 0.236851470 0.160623770 0.409901060 0.235290210 0.661760700 0.161231640 0.237034400 0.161346290 0.660883550 0.235860210 0.910898920 0.911695400 0.237144600 0.909299500 0.662175020 0.235451410 0.661009740 0.911864870 0.236924950 0.161271910 0.160812780 0.236837470 0.910787660 0.411303550 0.236596310 0.911334400 0.161312730 0.237073440 0.662215130 0.411103120 0.236547310 0.411327120 0.911953370 0.236683330 0.411924100 0.663335120 0.234818870 0.161537740 0.911863590 0.236861010 0.661351580 0.661662720 0.236597270 0.542641390 0.400269530 0.330313890 0.463971670 0.567015140 0.302407690 0.245161420 0.509352260 0.330590920 0.100805600 0.645028060 0.330265570 0.437913410 0.515884660 0.326353340 0.151200200 0.551474870 0.317449810 0.596801270 0.340658130 0.371674780 0.348230270 0.458221400 0.397625910 0.469412030 0.471991360 0.391778530 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) 0.66086249 0.66296870 0.00063544 0.41107003 0.91302161 0.00055733 0.41099095 0.66307972 0.00059196 0.16083086 0.91305166 0.00087565 0.91085604 0.41289173 0.00068054 0.91114616 0.16271500 0.00104684 0.66106231 0.41287004 0.00070596 0.16099381 0.16302988 0.00068318 0.91093088 0.91299568 0.00107070 0.91065771 0.66314225 0.00055553 0.66083904 0.91296102 0.00080632 0.16089076 0.66304955 0.00051521 0.66104549 0.16274548 0.00089004 0.41114492 0.41281707 0.00064028 0.41108321 0.16277417 0.00082029 0.16097552 0.41286221 0.00047637 0.74445304 0.74579558 0.07972319 0.74471594 0.49548720 0.07968339 0.49447328 0.74612703 0.07957448 0.99452335 0.49576150 0.07939229 0.49457326 0.99578774 0.07993565 0.24470090 0.24592334 0.07971631 0.24453320 0.99626176 0.07961707 0.99496780 0.24557178 0.07988579 0.49451908 0.49578977 0.07951129 0.24436799 0.74578991 0.07961443 0.24446837 0.49568575 0.07932982 0.99463111 0.74559679 0.07973405 0.74487899 0.24538988 0.07988253 0.74448349 0.99571477 0.08005311 0.49459707 0.24566971 0.07981514 0.99493495 0.99511222 0.08033527 0.32832978 0.32821859 0.15719915 0.07781756 0.57833138 0.15673790 0.07782483 0.32829415 0.15733245 0.82791007 0.57811903 0.15716140 0.57814769 0.07874973 0.15779300 0.57802795 0.82868634 0.15757107 0.32785632 0.07892781 0.15761575 0.82773148 0.82917262 0.15750599 0.57858614 0.57833154 0.15703843 0.57900467 0.32820687 0.15722922 0.32799491 0.57855769 0.15677819 0.82862130 0.32779192 0.15753798 0.32735604 0.83008383 0.15694318 0.07791431 0.07855541 0.15777253 0.07842569 0.82789248 0.15801781 0.82833513 0.07834821 0.15794232 0.41249906 0.40988373 0.23521685 0.41175337 0.16073372 0.23685147 0.16062377 0.40990106 0.23529021 0.66176070 0.16123164 0.23703440 0.16134629 0.66088355 0.23586021 0.91089892 0.91169540 0.23714460 0.90929950 0.66217502 0.23545141 0.66100974 0.91186487 0.23692495 0.16127191 0.16081278 0.23683747 0.91078766 0.41130355 0.23659631 0.91133440 0.16131273 0.23707344 0.66221513 0.41110312 0.23654731 0.41132712 0.91195337 0.23668333 0.41192410 0.66333512 0.23481887 0.16153774 0.91186359 0.23686101 0.66135158 0.66166272 0.23659727 0.54264139 0.40026953 0.33031389 0.46397167 0.56701514 0.30240769 0.24516142 0.50935226 0.33059092 0.10080560 0.64502806 0.33026557 0.43791341 0.51588466 0.32635334 0.15120020 0.55147487 0.31744981 0.59680127 0.34065813 0.37167478 0.34823027 0.45822140 0.39762591 0.46941203 0.47199136 0.39177853 position of ions in cartesian coordinates (Angst): 11.00204889 6.36551807 0.01846106 9.61878071 8.76641017 0.01619178 8.23236381 6.36658403 0.01719787 6.84457090 8.76669869 0.02543974 12.38741316 3.96439495 0.01977133 11.00378772 1.56231399 0.03041323 9.61785508 3.96418669 0.02050984 2.68866994 1.56533732 0.01984803 15.16054370 8.76616120 0.03110642 13.77246532 6.36718441 0.01613949 12.38760861 8.76582841 0.02342554 5.45936103 6.36629435 0.01496809 8.23111583 1.56260664 0.02585781 6.84675260 3.96367810 0.01860168 5.45996833 1.56288211 0.02383140 4.07339997 3.96411151 0.01383970 12.38795546 7.16078336 2.31615097 11.00329844 4.75743836 2.31499469 9.61829250 7.16396579 2.31183059 13.77440852 4.76007206 2.30653753 11.00338241 9.56109217 2.32232345 4.07623767 2.36124189 2.31595109 8.23384124 9.56564349 2.31306793 12.39242211 2.35786637 2.32087489 8.23106842 4.76034349 2.30999477 6.84353162 7.16072892 2.31299123 5.45820484 4.75934474 2.30472262 15.16055246 7.15887467 2.31646648 9.61870440 2.35611985 2.32078018 13.77370737 9.56039155 2.32573594 6.84540527 2.35880665 2.31882234 16.54709719 9.55460614 2.33393337 5.45962214 3.15140272 4.56701449 4.06870600 5.55286976 4.55361407 2.68271794 3.15212821 4.57088718 12.38372870 5.55083088 4.56591776 6.84641013 0.75611839 4.58426727 11.00231802 7.95666201 4.57781966 4.07244218 0.75782824 4.57911773 13.77345149 7.96133104 4.57592893 9.62067752 5.55287130 4.56234519 8.23876434 3.15129019 4.56788810 6.84365153 5.55504269 4.55478459 11.00393844 3.14730603 4.57685832 8.23089080 7.97008006 4.55957794 1.29929600 0.75425262 4.58367256 5.45887753 7.94903973 4.59079854 9.61798719 0.75226319 4.58860537 6.84550499 3.93551353 6.83361686 5.45608720 1.54329065 6.88110652 4.05308517 3.93567992 6.83574815 8.23065339 1.54807145 6.88642108 5.45240434 6.34549742 6.85230802 15.15298132 8.75367651 6.88962265 13.75204519 6.35789752 6.84043140 12.38342469 8.75530369 6.88324129 2.67946283 1.54404975 6.88069978 12.37785104 3.94914598 6.87369350 10.99810130 1.54885004 6.88755528 9.62084145 3.94722155 6.87226994 9.61570931 8.75615342 6.87622165 8.24412535 6.36903626 6.82205458 6.84582200 8.75529140 6.88138368 11.00023175 6.35297865 6.87372139 8.23508402 3.84320244 9.59641526 8.28722659 5.44421647 8.78567284 5.54164822 4.89056423 9.60446365 4.69330172 6.19326036 9.59501145 7.71488208 4.95328531 9.48135173 4.73341421 5.29500600 9.22268271 8.50509638 3.27084141 10.79804888 6.40092082 4.39962942 11.55199181 7.82078382 4.53184220 11.38211131 -------------------------------------------------------------------------------------------------------- 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) : 0.4226816E+04 (-0.2538419E+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] -14398.163410 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 = 1353.65739092 Ewald energy TEWEN = 353617.78803044 -Hartree energ DENC = -404108.35041549 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.87957691 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00243003 eigenvalues EBANDS = 2476.03668002 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4226.81624985 eV energy without entropy = 4226.81381982 energy(sigma->0) = 4226.81543984 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11000 total energy-change (2. order) :-0.4329501E+04 (-0.3927171E+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] -14398.163410 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 = 1353.65739092 Ewald energy TEWEN = 353617.78803044 -Hartree energ DENC = -404108.35041549 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.87957691 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00403342 eigenvalues EBANDS = -1853.46592712 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -102.68475390 eV energy without entropy = -102.68878732 energy(sigma->0) = -102.68609837 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10208 total energy-change (2. order) :-0.3228959E+03 (-0.3023380E+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] -14398.163410 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 = 1353.65739092 Ewald energy TEWEN = 353617.78803044 -Hartree energ DENC = -404108.35041549 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.87957691 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00172614 eigenvalues EBANDS = -2176.35950281 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -425.58063687 eV energy without entropy = -425.58236302 energy(sigma->0) = -425.58121225 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10840 total energy-change (2. order) :-0.8658558E+01 (-0.8513531E+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] -14398.163410 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 = 1353.65739092 Ewald energy TEWEN = 353617.78803044 -Hartree energ DENC = -404108.35041549 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.87957691 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01040409 eigenvalues EBANDS = -2185.02673878 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.23919490 eV energy without entropy = -434.24959899 energy(sigma->0) = -434.24266293 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11144 total energy-change (2. order) :-0.3058147E+00 (-0.3049519E+00) number of electron 674.0000009 magnetization 69.8660090 augmentation part 188.3164936 magnetization 53.7081567 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem Tr[quadrupol] -14398.163410 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) = 0.99151E+01 rms(broyden)= 0.99147E+01 rms(prec ) = 0.99901E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65739092 Ewald energy TEWEN = 353617.78803044 -Hartree energ DENC = -404108.35041549 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.87957691 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01051698 eigenvalues EBANDS = -2185.33266639 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.54500961 eV energy without entropy = -434.55552659 energy(sigma->0) = -434.54851527 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9688 total energy-change (2. order) : 0.4859626E+02 (-0.1107535E+02) number of electron 674.0000010 magnetization 67.1637484 augmentation part 199.2585977 magnetization 49.9811874 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.765665 electrons x Angstroem Tr[quadrupol] -14385.431642 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017151 eV added-field ion interaction 6.546646 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72335E+01 rms(broyden)= 0.72331E+01 rms(prec ) = 0.77532E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9090 0.9090 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.18180656 Ewald energy TEWEN = 353617.78803044 -Hartree energ DENC = -403280.99584231 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.88297274 PAW double counting = 52023.28414793 -50315.12691590 entropy T*S EENTRO = 0.01474049 eigenvalues EBANDS = -2885.92832009 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.94874681 eV energy without entropy = -385.96348730 energy(sigma->0) = -385.95366031 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11267 total energy-change (2. order) :-0.4075132E+03 (-0.4318114E+02) number of electron 674.0000008 magnetization 65.6740787 augmentation part 181.5911027 magnetization 46.8454180 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -6.271384 electrons x Angstroem Tr[quadrupol] -14391.130754 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.150615 eV added-field ion interaction -315.582407 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15688E+02 rms(broyden)= 0.15688E+02 rms(prec ) = 0.20653E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5923 1.0555 0.1290 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1036.91928920 Ewald energy TEWEN = 353617.78803044 -Hartree energ DENC = -404037.88955596 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.31892872 PAW double counting = 55906.37835483 -54231.55281684 entropy T*S EENTRO = -0.01654921 eigenvalues EBANDS = -2171.35824550 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -793.46193100 eV energy without entropy = -793.44538179 energy(sigma->0) = -793.45641460 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9969 total energy-change (2. order) : 0.2985950E+03 (-0.1017165E+02) number of electron 674.0000010 magnetization 62.8443625 augmentation part 195.6266969 magnetization 51.0390518 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 1.866893 electrons x Angstroem Tr[quadrupol] -14399.339007 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.101963 eV added-field ion interaction 82.803737 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91091E+01 rms(broyden)= 0.91088E+01 rms(prec ) = 0.10177E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6206 1.3814 0.3173 0.1631 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1436.35408543 Ewald energy TEWEN = 353617.78803044 -Hartree energ DENC = -403812.00952341 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.01804024 PAW double counting = 57897.17974873 -56246.30971249 entropy T*S EENTRO = -0.00894175 eigenvalues EBANDS = -2473.82933833 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -494.86697783 eV energy without entropy = -494.85803608 energy(sigma->0) = -494.86399725 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10214 total energy-change (2. order) : 0.5434244E+02 (-0.6671447E+01) number of electron 674.0000009 magnetization 60.7164060 augmentation part 199.4005221 magnetization 49.3909211 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.893584 electrons x Angstroem Tr[quadrupol] -14377.799510 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.023360 eV added-field ion interaction -31.635468 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67098E+01 rms(broyden)= 0.67096E+01 rms(prec ) = 0.91840E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6879 1.6407 0.6296 0.3625 0.1185 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1321.99348276 Ewald energy TEWEN = 353617.78803044 -Hartree energ DENC = -403197.15485573 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.76898338 PAW double counting = 60596.79227258 -58975.20455196 entropy T*S EENTRO = -0.00787291 eigenvalues EBANDS = -2895.45066263 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -440.52454077 eV energy without entropy = -440.51666785 energy(sigma->0) = -440.52191646 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10314 total energy-change (2. order) : 0.6464405E+02 (-0.3417447E+01) number of electron 674.0000010 magnetization 58.6136650 augmentation part 199.4970558 magnetization 42.8347489 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -1.880774 electrons x Angstroem Tr[quadrupol] -14411.463568 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.103485 eV added-field ion interaction -49.750263 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24783E+01 rms(broyden)= 0.24778E+01 rms(prec ) = 0.32848E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7038 1.7218 0.6781 0.6781 0.3210 0.1201 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1303.79856310 Ewald energy TEWEN = 353617.78803044 -Hartree energ DENC = -403950.69464665 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.54092526 PAW double counting = 60713.86137467 -59086.06846138 entropy T*S EENTRO = -0.01132749 eigenvalues EBANDS = -2067.04558658 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.88049532 eV energy without entropy = -375.86916783 energy(sigma->0) = -375.87671949 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10404 total energy-change (2. order) : 0.4759311E+00 (-0.1849008E+01) number of electron 674.0000010 magnetization 56.9486299 augmentation part 201.0504976 magnetization 40.2534653 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.726343 electrons x Angstroem Tr[quadrupol] -14408.832384 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015434 eV added-field ion interaction -30.048904 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34964E+01 rms(broyden)= 0.34960E+01 rms(prec ) = 0.40801E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6926 2.0749 0.7116 0.4852 0.4852 0.1205 0.2780 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1323.58797289 Ewald energy TEWEN = 353617.78803044 -Hartree energ DENC = -403826.97530763 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.79193292 PAW double counting = 61173.19596206 -59548.21178659 entropy T*S EENTRO = -0.01195678 eigenvalues EBANDS = -2207.52004480 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.40456417 eV energy without entropy = -375.39260740 energy(sigma->0) = -375.40057858 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9997 total energy-change (2. order) : 0.2662726E+01 (-0.4272631E+00) number of electron 674.0000010 magnetization 55.5111322 augmentation part 201.0727628 magnetization 37.8074894 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.184483 electrons x Angstroem Tr[quadrupol] -14408.535920 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000996 eV added-field ion interaction -6.531231 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24177E+01 rms(broyden)= 0.24177E+01 rms(prec ) = 0.31034E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6620 2.1532 0.6895 0.5044 0.5044 0.1203 0.3123 0.3497 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.12008422 Ewald energy TEWEN = 353617.78803044 -Hartree energ DENC = -403818.94374822 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.11409222 PAW double counting = 61860.46412379 -60241.87696829 entropy T*S EENTRO = 0.00191243 eigenvalues EBANDS = -2229.35999827 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.74183836 eV energy without entropy = -372.74375080 energy(sigma->0) = -372.74247584 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10155 total energy-change (2. order) :-0.1364265E+01 (-0.2866125E+00) number of electron 674.0000010 magnetization 54.1160517 augmentation part 200.8043948 magnetization 38.2855635 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.089099 electrons x Angstroem Tr[quadrupol] -14404.122775 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000232 eV added-field ion interaction -3.686058 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14482E+01 rms(broyden)= 0.14481E+01 rms(prec ) = 0.15379E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6662 2.1016 0.6763 0.6763 0.5869 0.5869 0.1203 0.2906 0.2906 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.96602068 Ewald energy TEWEN = 353617.78803044 -Hartree energ DENC = -403757.21707647 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.77153302 PAW double counting = 62215.48317085 -60600.29690658 entropy T*S EENTRO = -0.00656532 eigenvalues EBANDS = -2288.54494312 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.10610320 eV energy without entropy = -374.09953788 energy(sigma->0) = -374.10391476 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10203 total energy-change (2. order) :-0.5050096E+01 (-0.1390500E+00) number of electron 674.0000010 magnetization 52.8250342 augmentation part 200.7144465 magnetization 36.9154643 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.039648 electrons x Angstroem Tr[quadrupol] -14400.589753 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000046 eV added-field ion interaction -1.285353 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14923E+01 rms(broyden)= 0.14922E+01 rms(prec ) = 0.17570E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6551 2.0285 0.9115 0.9115 0.5001 0.5001 0.1203 0.3270 0.3270 0.2696 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.36691246 Ewald energy TEWEN = 353617.78803044 -Hartree energ DENC = -403700.77180364 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.69717801 PAW double counting = 62099.27094219 -60482.03254619 entropy T*S EENTRO = -0.00274362 eigenvalues EBANDS = -2351.42280197 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.15619900 eV energy without entropy = -379.15345538 energy(sigma->0) = -379.15528446 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10258 total energy-change (2. order) :-0.2461439E+01 (-0.8623987E-01) number of electron 674.0000010 magnetization 50.2809588 augmentation part 200.6165488 magnetization 34.4421279 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.023272 electrons x Angstroem Tr[quadrupol] -14399.667544 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000016 eV added-field ion interaction 0.685017 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13383E+01 rms(broyden)= 0.13383E+01 rms(prec ) = 0.16350E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6935 1.9844 1.2055 1.2055 0.4938 0.4938 0.5442 0.1203 0.3731 0.2969 0.2171 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.33731260 Ewald energy TEWEN = 353617.78803044 -Hartree energ DENC = -403687.31468196 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.36443062 PAW double counting = 61955.52260211 -60335.65968299 entropy T*S EENTRO = -0.00749827 eigenvalues EBANDS = -2370.59878401 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.61763814 eV energy without entropy = -381.61013987 energy(sigma->0) = -381.61513871 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11324 total energy-change (2. order) :-0.5837915E+01 (-0.1802491E+00) number of electron 674.0000010 magnetization 47.5034628 augmentation part 200.3883884 magnetization 32.2335253 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.207379 electrons x Angstroem Tr[quadrupol] -14398.566824 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001258 eV added-field ion interaction 11.054283 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13124E+01 rms(broyden)= 0.13124E+01 rms(prec ) = 0.15602E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7063 2.0696 1.3348 1.3348 0.7046 0.5203 0.5203 0.1203 0.3972 0.2784 0.2784 0.2110 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.70533544 Ewald energy TEWEN = 353617.78803044 -Hartree energ DENC = -403675.44954055 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.62302633 PAW double counting = 61962.71402279 -60341.34382910 entropy T*S EENTRO = -0.01222482 eigenvalues EBANDS = -2396.43100662 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.45555279 eV energy without entropy = -387.44332796 energy(sigma->0) = -387.45147785 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11028 total energy-change (2. order) :-0.3398251E+01 (-0.1284830E+00) number of electron 674.0000010 magnetization 45.5791742 augmentation part 200.2616032 magnetization 30.6765182 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.389354 electrons x Angstroem Tr[quadrupol] -14397.840385 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004435 eV added-field ion interaction 25.401115 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89664E+00 rms(broyden)= 0.89662E+00 rms(prec ) = 0.10467E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7178 2.0965 1.8566 1.0462 0.7833 0.5396 0.5396 0.5259 0.1203 0.3110 0.3110 0.2836 0.2003 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1379.04899119 Ewald energy TEWEN = 353617.78803044 -Hartree energ DENC = -403662.37347939 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.00245320 PAW double counting = 62042.10786766 -60420.59212101 entropy T*S EENTRO = -0.01203904 eigenvalues EBANDS = -2424.77414048 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.85380414 eV energy without entropy = -390.84176509 energy(sigma->0) = -390.84979112 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10520 total energy-change (2. order) :-0.2890835E+01 (-0.5575374E-01) number of electron 674.0000010 magnetization 43.9983526 augmentation part 200.2807719 magnetization 29.9155997 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.468409 electrons x Angstroem Tr[quadrupol] -14397.534951 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006419 eV added-field ion interaction 34.751232 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78569E+00 rms(broyden)= 0.78568E+00 rms(prec ) = 0.88107E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6991 2.2099 1.8578 0.8949 0.8949 0.5521 0.5521 0.5088 0.1203 0.3807 0.3807 0.2944 0.2377 0.2040 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1388.39712418 Ewald energy TEWEN = 353617.78803044 -Hartree energ DENC = -403642.27420640 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.74113063 PAW double counting = 62017.62211998 -60395.96337023 entropy T*S EENTRO = -0.01139260 eigenvalues EBANDS = -2454.99470846 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.74463915 eV energy without entropy = -393.73324655 energy(sigma->0) = -393.74084162 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10461 total energy-change (2. order) :-0.1870633E+01 (-0.2689196E-01) number of electron 674.0000010 magnetization 41.2262884 augmentation part 200.3386568 magnetization 27.7995961 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.538928 electrons x Angstroem Tr[quadrupol] -14396.581660 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008497 eV added-field ion interaction 36.767137 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72885E+00 rms(broyden)= 0.72884E+00 rms(prec ) = 0.81287E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7325 2.4251 1.7615 1.0341 1.0341 0.7031 0.7031 0.5217 0.5217 0.1203 0.3794 0.2933 0.2933 0.2633 0.2007 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1390.41095077 Ewald energy TEWEN = 353617.78803044 -Hartree energ DENC = -403622.78154503 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.32232326 PAW double counting = 61982.77243419 -60361.02917145 entropy T*S EENTRO = -0.01325384 eigenvalues EBANDS = -2477.03567333 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -395.61527167 eV energy without entropy = -395.60201783 energy(sigma->0) = -395.61085373 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11555 total energy-change (2. order) :-0.2657513E+01 (-0.5924108E-01) number of electron 674.0000010 magnetization 37.1566099 augmentation part 200.3825083 magnetization 24.8474882 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.600579 electrons x Angstroem Tr[quadrupol] -14395.909796 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010552 eV added-field ion interaction 40.973126 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73939E+00 rms(broyden)= 0.73939E+00 rms(prec ) = 0.82107E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7732 2.7416 1.8098 1.3781 1.3781 0.6914 0.6914 0.5242 0.5242 0.4252 0.1203 0.3020 0.3020 0.2753 0.2007 0.2334 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1394.61488432 Ewald energy TEWEN = 353617.78803044 -Hartree energ DENC = -403605.23297109 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.44749549 PAW double counting = 61933.11121522 -60311.08575729 entropy T*S EENTRO = -0.00840664 eigenvalues EBANDS = -2499.85790801 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.27278424 eV energy without entropy = -398.26437760 energy(sigma->0) = -398.26998202 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12336 total energy-change (2. order) :-0.3272933E+01 (-0.9705105E-01) number of electron 674.0000010 magnetization 31.5924212 augmentation part 200.3600496 magnetization 20.5727531 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.662013 electrons x Angstroem Tr[quadrupol] -14395.036227 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012821 eV added-field ion interaction 41.213985 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63170E+00 rms(broyden)= 0.63169E+00 rms(prec ) = 0.69747E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8491 3.6208 2.1162 1.4878 1.4878 0.7172 0.7172 0.5308 0.5308 0.6309 0.1203 0.3340 0.3340 0.3021 0.2563 0.2025 0.1971 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1394.85347446 Ewald energy TEWEN = 353617.78803044 -Hartree energ DENC = -403589.82398526 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.09150586 PAW double counting = 61850.56552805 -60227.84727513 entropy T*S EENTRO = -0.00955600 eigenvalues EBANDS = -2517.11407276 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.54571702 eV energy without entropy = -401.53616102 energy(sigma->0) = -401.54253169 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13149 total energy-change (2. order) :-0.4753666E+01 (-0.1687431E+00) number of electron 674.0000010 magnetization 26.5515026 augmentation part 200.1589010 magnetization 17.5337817 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.638451 electrons x Angstroem Tr[quadrupol] -14394.952427 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011925 eV added-field ion interaction 28.317715 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48969E+00 rms(broyden)= 0.48967E+00 rms(prec ) = 0.50980E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9040 4.6421 2.2488 1.5658 1.5658 0.7676 0.7676 0.5315 0.5315 0.5928 0.1203 0.4305 0.3366 0.3064 0.3064 0.2576 0.2011 0.1959 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1381.95810068 Ewald energy TEWEN = 353617.78803044 -Hartree energ DENC = -403596.48713835 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.44697119 PAW double counting = 61695.17396678 -60070.93691464 entropy T*S EENTRO = -0.01904756 eigenvalues EBANDS = -2500.17398454 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.29938269 eV energy without entropy = -406.28033513 energy(sigma->0) = -406.29303350 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12704 total energy-change (2. order) :-0.3650081E+01 (-0.1216080E+00) number of electron 674.0000010 magnetization 23.9484069 augmentation part 199.9898448 magnetization 17.0240703 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.513155 electrons x Angstroem Tr[quadrupol] -14396.063511 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007704 eV added-field ion interaction 21.229294 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46030E+00 rms(broyden)= 0.46029E+00 rms(prec ) = 0.46802E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8959 4.9780 2.3262 1.6116 1.6116 0.7803 0.7803 0.5315 0.5315 0.5098 0.5098 0.1203 0.3464 0.2952 0.2952 0.2699 0.2319 0.2022 0.1940 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.87390095 Ewald energy TEWEN = 353617.78803044 -Hartree energ DENC = -403613.99106500 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.46570433 PAW double counting = 61562.17217440 -59937.03407543 entropy T*S EENTRO = -0.02793582 eigenvalues EBANDS = -2477.14683095 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.94946377 eV energy without entropy = -409.92152795 energy(sigma->0) = -409.94015183 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11376 total energy-change (2. order) :-0.1289809E+01 (-0.2788177E-01) number of electron 674.0000010 magnetization 24.2203425 augmentation part 199.9387131 magnetization 18.5884862 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.395505 electrons x Angstroem Tr[quadrupol] -14396.867326 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004576 eV added-field ion interaction 15.182044 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47677E+00 rms(broyden)= 0.47676E+00 rms(prec ) = 0.48284E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8578 4.9268 2.2946 1.5883 1.5883 0.7812 0.7812 0.5313 0.5313 0.5343 0.5343 0.1203 0.3385 0.3053 0.3053 0.2724 0.2473 0.2016 0.1943 0.2215 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.82977835 Ewald energy TEWEN = 353617.78803044 -Hartree energ DENC = -403625.33853860 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.34033891 PAW double counting = 61505.02687654 -59879.74089666 entropy T*S EENTRO = -0.03106476 eigenvalues EBANDS = -2460.06443030 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.23927276 eV energy without entropy = -411.20820801 energy(sigma->0) = -411.22891784 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10510 total energy-change (2. order) : 0.8646253E-01 (-0.1485758E-02) number of electron 674.0000010 magnetization 25.8367493 augmentation part 199.9441288 magnetization 20.0557142 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.403627 electrons x Angstroem Tr[quadrupol] -14396.712466 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004766 eV added-field ion interaction 14.289566 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47647E+00 rms(broyden)= 0.47647E+00 rms(prec ) = 0.48387E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8752 5.1007 2.2693 1.5390 1.5390 0.9705 0.7838 0.7838 0.5307 0.5307 0.6069 0.6069 0.1203 0.3287 0.3287 0.3208 0.2936 0.2554 0.2018 0.2027 0.1914 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.93711074 Ewald energy TEWEN = 353617.78803044 -Hartree energ DENC = -403623.80144249 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.41911431 PAW double counting = 61509.97477608 -59884.69987452 entropy T*S EENTRO = -0.03120853 eigenvalues EBANDS = -2460.68994958 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.15281024 eV energy without entropy = -411.12160171 energy(sigma->0) = -411.14240739 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11461 total energy-change (2. order) : 0.4706747E+00 (-0.6944722E-02) number of electron 674.0000010 magnetization 28.1638806 augmentation part 199.9892867 magnetization 21.3564800 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.496678 electrons x Angstroem Tr[quadrupol] -14395.858734 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007217 eV added-field ion interaction 17.583841 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47863E+00 rms(broyden)= 0.47863E+00 rms(prec ) = 0.48590E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9484 5.4791 2.4055 2.3048 1.5104 1.5104 0.8350 0.8350 0.5302 0.5302 0.6628 0.6628 0.4429 0.1203 0.3279 0.3279 0.3001 0.3001 0.2548 0.2016 0.1934 0.1822 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.22893532 Ewald energy TEWEN = 353617.78803044 -Hartree energ DENC = -403609.30605011 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.90447123 PAW double counting = 61524.70761106 -59899.39283145 entropy T*S EENTRO = -0.02821600 eigenvalues EBANDS = -2478.53471937 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.68213556 eV energy without entropy = -410.65391957 energy(sigma->0) = -410.67273023 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12284 total energy-change (2. order) : 0.1721170E+00 (-0.1135749E-01) number of electron 674.0000010 magnetization 32.8848668 augmentation part 200.0390008 magnetization 24.6459881 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.610341 electrons x Angstroem Tr[quadrupol] -14394.667448 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010898 eV added-field ion interaction 21.607850 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49769E+00 rms(broyden)= 0.49768E+00 rms(prec ) = 0.50743E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0277 5.6468 4.3710 2.3548 1.5136 1.5136 0.9101 0.9101 0.5302 0.5302 0.6576 0.6576 0.5159 0.1203 0.3406 0.3406 0.3113 0.3113 0.2565 0.2411 0.2014 0.1943 0.1811 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.24926252 Ewald energy TEWEN = 353617.78803044 -Hartree energ DENC = -403587.01633533 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.27274269 PAW double counting = 61524.17195393 -59898.76529628 entropy T*S EENTRO = -0.01315328 eigenvalues EBANDS = -2505.14785660 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.51001860 eV energy without entropy = -410.49686532 energy(sigma->0) = -410.50563418 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13126 total energy-change (2. order) : 0.5146462E+00 (-0.1827319E-01) number of electron 674.0000010 magnetization 28.3715140 augmentation part 200.0405372 magnetization 18.5602806 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.753228 electrons x Angstroem Tr[quadrupol] -14393.005158 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016598 eV added-field ion interaction 26.666434 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64350E+00 rms(broyden)= 0.64349E+00 rms(prec ) = 0.65668E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9490 6.3677 2.3422 1.6715 1.5383 1.5383 1.0702 0.9024 0.9024 0.5303 0.5303 0.6823 0.6823 0.5704 0.1203 0.3396 0.3396 0.3096 0.3096 0.2576 0.2478 0.2015 0.1940 0.1793 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1380.30214738 Ewald energy TEWEN = 353617.78803044 -Hartree energ DENC = -403560.58645493 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.22944364 PAW double counting = 61547.70835352 -59922.26476232 entropy T*S EENTRO = -0.01047561 eigenvalues EBANDS = -2537.11228789 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.99537245 eV energy without entropy = -409.98489684 energy(sigma->0) = -409.99188058 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12006 total energy-change (2. order) :-0.1034235E+01 (-0.1330686E-01) number of electron 674.0000010 magnetization 16.7872778 augmentation part 200.0322588 magnetization 8.2881856 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.591022 electrons x Angstroem Tr[quadrupol] -14394.760553 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010219 eV added-field ion interaction 20.923873 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55117E+00 rms(broyden)= 0.55117E+00 rms(prec ) = 0.56567E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0877 9.1870 2.3062 1.8034 1.8034 1.6415 1.6415 0.9110 0.9110 0.5304 0.5304 0.6900 0.6900 0.6090 0.1203 0.3800 0.3326 0.3326 0.2997 0.2997 0.2587 0.2516 0.2014 0.1938 0.1785 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.56596501 Ewald energy TEWEN = 353617.78803044 -Hartree energ DENC = -403586.48416174 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.97375913 PAW double counting = 61505.18283777 -59879.70428918 entropy T*S EENTRO = -0.01010180 eigenvalues EBANDS = -2505.29228030 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.02960737 eV energy without entropy = -411.01950557 energy(sigma->0) = -411.02624010 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15566 total energy-change (2. order) :-0.7736837E+00 (-0.1195188E+00) number of electron 674.0000010 magnetization 10.3053757 augmentation part 199.9166202 magnetization 7.1077563 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.099338 electrons x Angstroem Tr[quadrupol] -14399.670569 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000289 eV added-field ion interaction 1.738530 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64232E+00 rms(broyden)= 0.64228E+00 rms(prec ) = 0.65442E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2032 12.2943 2.3064 1.9822 1.9822 1.6900 1.6900 0.9378 0.9378 0.5304 0.5304 0.6881 0.6881 0.5513 0.5513 0.1203 0.3365 0.3365 0.3011 0.3011 0.2749 0.2550 0.2209 0.2014 0.1937 0.1791 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.39055242 Ewald energy TEWEN = 353617.78803044 -Hartree energ DENC = -403661.92058357 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.11635899 PAW double counting = 61402.58748040 -59777.32143785 entropy T*S EENTRO = -0.01616468 eigenvalues EBANDS = -2410.37816052 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.80329105 eV energy without entropy = -411.78712637 energy(sigma->0) = -411.79790283 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14102 total energy-change (2. order) :-0.1211739E+01 (-0.2785224E-01) number of electron 674.0000010 magnetization 3.7942409 augmentation part 199.8713083 magnetization 2.4416003 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.130479 electrons x Angstroem Tr[quadrupol] -14402.853607 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000498 eV added-field ion interaction -1.894226 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55470E+00 rms(broyden)= 0.55468E+00 rms(prec ) = 0.57787E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2480 14.3147 2.3016 1.9952 1.9952 1.7145 1.7145 0.9339 0.9339 0.5304 0.5304 0.6814 0.6814 0.5994 0.5994 0.1203 0.3387 0.3387 0.3011 0.2971 0.2971 0.2560 0.2326 0.2014 0.1939 0.1802 0.1664 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.75758698 Ewald energy TEWEN = 353617.78803044 -Hartree energ DENC = -403705.48976753 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.95961093 PAW double counting = 61344.28418274 -59719.19853797 entropy T*S EENTRO = 0.01328918 eigenvalues EBANDS = -2363.08005831 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.01503023 eV energy without entropy = -413.02831942 energy(sigma->0) = -413.01945996 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13170 total energy-change (2. order) :-0.6831078E+00 (-0.2238824E-01) number of electron 674.0000010 magnetization 3.8948965 augmentation part 199.8805886 magnetization 3.3663463 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.343725 electrons x Angstroem Tr[quadrupol] -14405.569353 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003456 eV added-field ion interaction -17.296613 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41104E+00 rms(broyden)= 0.41103E+00 rms(prec ) = 0.44478E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2277 14.4187 2.2430 2.0068 2.0068 1.7453 1.7453 0.8836 0.8836 0.7445 0.6797 0.6797 0.5303 0.5303 0.5768 0.4209 0.4209 0.1203 0.3339 0.3339 0.2941 0.2941 0.2584 0.2502 0.2014 0.1938 0.1775 0.1754 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.35224178 Ewald energy TEWEN = 353617.78803044 -Hartree energ DENC = -403745.00902741 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.27047716 PAW double counting = 61296.07559559 -59671.33655629 entropy T*S EENTRO = 0.00332340 eigenvalues EBANDS = -2307.79285598 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.69813799 eV energy without entropy = -413.70146139 energy(sigma->0) = -413.69924579 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10564 total energy-change (2. order) :-0.2715549E+00 (-0.2215112E-02) number of electron 674.0000010 magnetization 4.1939853 augmentation part 199.9243459 magnetization 3.6891242 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.347233 electrons x Angstroem Tr[quadrupol] -14405.192532 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003527 eV added-field ion interaction -23.689166 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35287E+00 rms(broyden)= 0.35287E+00 rms(prec ) = 0.37629E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3704 17.8489 2.1249 2.1249 1.9895 1.9895 1.7567 1.1660 1.1660 0.8635 0.8635 0.5304 0.5304 0.6749 0.6749 0.5510 0.5510 0.1203 0.3395 0.3395 0.3247 0.2981 0.2981 0.2565 0.2461 0.2014 0.1938 0.1787 0.1688 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1329.95961762 Ewald energy TEWEN = 353617.78803044 -Hartree energ DENC = -403736.54202151 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.90262480 PAW double counting = 61337.49580341 -59713.42521137 entropy T*S EENTRO = 0.00225587 eigenvalues EBANDS = -2309.10142543 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.96969286 eV energy without entropy = -413.97194872 energy(sigma->0) = -413.97044481 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11727 total energy-change (2. order) :-0.5527979E+00 (-0.6854539E-02) number of electron 674.0000010 magnetization 3.0246126 augmentation part 200.0257651 magnetization 2.4413221 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.377941 electrons x Angstroem Tr[quadrupol] -14404.834870 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004179 eV added-field ion interaction -29.167116 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30169E+00 rms(broyden)= 0.30169E+00 rms(prec ) = 0.32494E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4227 20.1278 2.2513 2.2513 2.0419 2.0419 1.4349 1.2805 1.2805 0.8639 0.8639 0.5304 0.5304 0.6783 0.6783 0.5483 0.5483 0.1203 0.3623 0.3623 0.3193 0.3193 0.2881 0.2881 0.2561 0.2462 0.2014 0.1938 0.1786 0.1689 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1324.48101593 Ewald energy TEWEN = 353617.78803044 -Hartree energ DENC = -403715.81212460 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.08656974 PAW double counting = 61412.80800252 -59790.16045480 entropy T*S EENTRO = 0.00162995 eigenvalues EBANDS = -2322.66579323 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.52249074 eV energy without entropy = -414.52412069 energy(sigma->0) = -414.52303406 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10718 total energy-change (2. order) :-0.9304467E-01 (-0.2460391E-02) number of electron 674.0000010 magnetization 2.1141285 augmentation part 200.0502662 magnetization 1.7642862 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.404775 electrons x Angstroem Tr[quadrupol] -14405.275171 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004793 eV added-field ion interaction -32.445635 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24969E+00 rms(broyden)= 0.24969E+00 rms(prec ) = 0.27112E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4435 21.5333 2.3925 2.3925 1.9294 1.9294 1.4387 1.3113 1.3113 0.8949 0.8949 0.7039 0.7039 0.5304 0.5304 0.5740 0.5740 0.4674 0.1203 0.3656 0.3283 0.3283 0.2927 0.2927 0.2569 0.2473 0.2014 0.2186 0.1939 0.1787 0.1687 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1321.20188274 Ewald energy TEWEN = 353617.78803044 -Hartree energ DENC = -403716.33406461 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.85159894 PAW double counting = 61423.61444583 -59801.41833090 entropy T*S EENTRO = 0.00072459 eigenvalues EBANDS = -2318.27045576 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.61553541 eV energy without entropy = -414.61626000 energy(sigma->0) = -414.61577694 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10384 total energy-change (2. order) :-0.1417623E+00 (-0.1190865E-02) number of electron 674.0000010 magnetization 1.6153080 augmentation part 200.0558542 magnetization 1.4547310 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.431682 electrons x Angstroem Tr[quadrupol] -14405.606006 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005452 eV added-field ion interaction -33.314431 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21300E+00 rms(broyden)= 0.21299E+00 rms(prec ) = 0.23184E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4497 22.4198 2.4832 2.4832 1.8651 1.8651 1.5330 1.3419 1.3419 0.9528 0.9528 0.7431 0.7431 0.5304 0.5304 0.5942 0.5942 0.5019 0.1203 0.3692 0.3333 0.3333 0.2966 0.2966 0.2983 0.2561 0.2455 0.2014 0.1938 0.1787 0.1690 0.1726 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1320.33242781 Ewald energy TEWEN = 353617.78803044 -Hartree energ DENC = -403717.05984727 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.63085794 PAW double counting = 61426.00639796 -59803.97732926 entropy T*S EENTRO = 0.00046326 eigenvalues EBANDS = -2316.42893188 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.75729769 eV energy without entropy = -414.75776095 energy(sigma->0) = -414.75745211 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10441 total energy-change (2. order) :-0.2251927E+00 (-0.8766726E-03) number of electron 674.0000010 magnetization 1.6905202 augmentation part 200.0656970 magnetization 1.6203974 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.428654 electrons x Angstroem Tr[quadrupol] -14405.551106 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005375 eV added-field ion interaction -33.080818 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16828E+00 rms(broyden)= 0.16828E+00 rms(prec ) = 0.18425E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4413 22.7604 2.4607 2.4607 1.8489 1.8489 1.7451 1.4211 1.4211 0.9341 0.9341 0.7804 0.7804 0.5303 0.5303 0.5917 0.5917 0.5386 0.5386 0.1203 0.3367 0.3367 0.3340 0.3004 0.3004 0.2642 0.2559 0.2458 0.2014 0.1938 0.1786 0.1692 0.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1320.56611787 Ewald energy TEWEN = 353617.78803044 -Hartree energ DENC = -403709.61791530 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.31261992 PAW double counting = 61433.81947144 -59811.94972155 entropy T*S EENTRO = -0.00056600 eigenvalues EBANDS = -2323.85116050 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.98249037 eV energy without entropy = -414.98192437 energy(sigma->0) = -414.98230170 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10495 total energy-change (2. order) :-0.2444797E+00 (-0.6266015E-03) number of electron 674.0000010 magnetization 1.6914845 augmentation part 200.0817908 magnetization 1.5941842 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.400281 electrons x Angstroem Tr[quadrupol] -14405.124417 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004687 eV added-field ion interaction -30.891105 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13947E+00 rms(broyden)= 0.13947E+00 rms(prec ) = 0.15224E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4378 23.0310 2.4653 2.4653 2.1111 1.8279 1.8279 1.4553 1.4553 0.9651 0.9651 0.8228 0.8228 0.5304 0.5304 0.6696 0.6696 0.5521 0.5521 0.1203 0.3543 0.3543 0.3271 0.3271 0.2928 0.2928 0.2561 0.2518 0.2445 0.2014 0.1938 0.1787 0.1690 0.1645 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1322.75651813 Ewald energy TEWEN = 353617.78803044 -Hartree energ DENC = -403695.02993966 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.98899978 PAW double counting = 61440.85313980 -59819.05988374 entropy T*S EENTRO = -0.00099695 eigenvalues EBANDS = -2340.47347118 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.22697006 eV energy without entropy = -415.22597311 energy(sigma->0) = -415.22663774 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10910 total energy-change (2. order) :-0.1757736E+00 (-0.6368003E-03) number of electron 674.0000010 magnetization 1.5338273 augmentation part 200.1025424 magnetization 1.4167963 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.355243 electrons x Angstroem Tr[quadrupol] -14404.521870 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003692 eV added-field ion interaction -26.355467 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11376E+00 rms(broyden)= 0.11376E+00 rms(prec ) = 0.12468E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4366 23.1762 2.7128 2.7128 2.2624 1.8338 1.8338 1.4578 1.4578 0.9870 0.9870 0.8557 0.8557 0.7114 0.7114 0.5304 0.5304 0.5455 0.5455 0.4499 0.1203 0.3612 0.3321 0.3321 0.2975 0.2975 0.2944 0.2568 0.2466 0.2423 0.2014 0.1938 0.1787 0.1690 0.1645 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.29315231 Ewald energy TEWEN = 353617.78803044 -Hartree energ DENC = -403673.90102647 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.72381743 PAW double counting = 61444.17257257 -59822.38070826 entropy T*S EENTRO = -0.00093252 eigenvalues EBANDS = -2366.04828246 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.40274365 eV energy without entropy = -415.40181113 energy(sigma->0) = -415.40243281 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11422 total energy-change (2. order) :-0.1337993E+00 (-0.7157681E-03) number of electron 674.0000010 magnetization 1.4164848 augmentation part 200.1223205 magnetization 1.3035190 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.298857 electrons x Angstroem Tr[quadrupol] -14403.782479 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002613 eV added-field ion interaction -21.280554 eV (added to PSCEN) Broyden mixing: rms(total) = 0.88636E-01 rms(broyden)= 0.88634E-01 rms(prec ) = 0.98096E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4294 23.2253 2.9670 2.9670 2.2934 1.8484 1.8484 1.4958 1.4958 0.9953 0.9953 0.8718 0.8718 0.7450 0.7450 0.5304 0.5304 0.5494 0.5427 0.5427 0.1203 0.3634 0.3432 0.3309 0.3309 0.2963 0.2963 0.2593 0.2555 0.2453 0.2014 0.1938 0.2211 0.1787 0.1690 0.1644 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.36914394 Ewald energy TEWEN = 353617.78803044 -Hartree energ DENC = -403649.50188143 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.49755120 PAW double counting = 61452.55424470 -59830.77035871 entropy T*S EENTRO = -0.00134981 eigenvalues EBANDS = -2395.42255660 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.53654297 eV energy without entropy = -415.53519316 energy(sigma->0) = -415.53609304 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11386 total energy-change (2. order) :-0.9538751E-01 (-0.5951866E-03) number of electron 674.0000010 magnetization 1.3672188 augmentation part 200.1374753 magnetization 1.2508266 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.249084 electrons x Angstroem Tr[quadrupol] -14403.250356 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001815 eV added-field ion interaction -11.790963 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65189E-01 rms(broyden)= 0.65186E-01 rms(prec ) = 0.70859E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4344 23.1884 3.4035 3.4035 2.3093 1.8573 1.8573 1.5169 1.5169 1.0474 1.0474 0.8726 0.8726 0.8080 0.8080 0.5304 0.5304 0.5881 0.5881 0.5883 0.4461 0.1203 0.3533 0.3322 0.3322 0.2984 0.2984 0.2912 0.2564 0.2471 0.2429 0.2014 0.1938 0.1787 0.1690 0.1643 0.1762 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.85953339 Ewald energy TEWEN = 353617.78803044 -Hartree energ DENC = -403626.40237423 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.32583909 PAW double counting = 61465.11461095 -59843.36076730 entropy T*S EENTRO = -0.00137950 eigenvalues EBANDS = -2427.90605662 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.63193048 eV energy without entropy = -415.63055098 energy(sigma->0) = -415.63147064 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12667 total energy-change (2. order) :-0.9562782E-01 (-0.1389529E-02) number of electron 674.0000010 magnetization 1.2229012 augmentation part 200.1647870 magnetization 1.0726457 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.128093 electrons x Angstroem Tr[quadrupol] -14401.620874 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000480 eV added-field ion interaction -5.681398 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47380E-01 rms(broyden)= 0.47373E-01 rms(prec ) = 0.53702E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4386 23.2581 3.7198 3.7198 2.1955 1.8588 1.8588 1.7456 1.4170 1.4170 0.8639 0.8639 0.9207 0.8485 0.8485 0.5304 0.5304 0.6984 0.6122 0.6122 0.5027 0.1203 0.3786 0.3350 0.3350 0.3386 0.2990 0.2990 0.2823 0.2565 0.2461 0.2417 0.2014 0.1938 0.1787 0.1642 0.1691 0.1682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.97043285 Ewald energy TEWEN = 353617.78803044 -Hartree energ DENC = -403584.68013598 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.11730611 PAW double counting = 61489.50068533 -59867.80179195 entropy T*S EENTRO = -0.00145815 eigenvalues EBANDS = -2475.57126026 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.72755830 eV energy without entropy = -415.72610015 energy(sigma->0) = -415.72707225 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12252 total energy-change (2. order) :-0.6530966E-01 (-0.9840756E-03) number of electron 674.0000010 magnetization 0.8084166 augmentation part 200.1892425 magnetization 0.6500963 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.040574 electrons x Angstroem Tr[quadrupol] -14400.216322 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000048 eV added-field ion interaction -1.194308 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47565E-01 rms(broyden)= 0.47560E-01 rms(prec ) = 0.49225E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4564 23.5741 4.8229 2.9461 2.3970 2.3970 1.8615 1.8615 1.3931 1.3931 1.0347 0.8636 0.8636 0.8365 0.7782 0.7782 0.5304 0.5304 0.6428 0.6428 0.5132 0.5132 0.1203 0.3589 0.3337 0.3337 0.3297 0.2970 0.2970 0.2803 0.2563 0.2464 0.2409 0.2014 0.1938 0.1787 0.1641 0.1691 0.1683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.45795501 Ewald energy TEWEN = 353617.78803044 -Hartree energ DENC = -403549.69011633 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.96083952 PAW double counting = 61508.04744923 -59886.44357385 entropy T*S EENTRO = -0.00149064 eigenvalues EBANDS = -2514.86259465 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.79286796 eV energy without entropy = -415.79137732 energy(sigma->0) = -415.79237108 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11822 total energy-change (2. order) :-0.6146580E-01 (-0.7572920E-03) number of electron 674.0000010 magnetization 0.4384463 augmentation part 200.2045065 magnetization 0.3320724 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.008413 electrons x Angstroem Tr[quadrupol] -14399.029243 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction 0.222541 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46279E-01 rms(broyden)= 0.46277E-01 rms(prec ) = 0.51053E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4954 23.9131 6.5104 2.8047 2.8047 2.2125 1.8614 1.8614 1.4204 1.4204 1.2643 0.8703 0.8703 0.9072 0.8028 0.8028 0.5304 0.5304 0.6282 0.6282 0.6148 0.5343 0.1203 0.3889 0.3465 0.3336 0.3336 0.3170 0.2966 0.2966 0.2770 0.2563 0.2461 0.2409 0.2014 0.1938 0.1787 0.1641 0.1691 0.1682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.87485015 Ewald energy TEWEN = 353617.78803044 -Hartree energ DENC = -403523.17610749 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.84505008 PAW double counting = 61514.70957717 -59893.13297277 entropy T*S EENTRO = -0.00145213 eigenvalues EBANDS = -2542.71194252 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.85433376 eV energy without entropy = -415.85288163 energy(sigma->0) = -415.85384971 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11509 total energy-change (2. order) :-0.5263397E-01 (-0.5634877E-03) number of electron 674.0000010 magnetization 0.2505663 augmentation part 200.2051118 magnetization 0.1975253 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.044218 electrons x Angstroem Tr[quadrupol] -14398.194477 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000057 eV added-field ion interaction 1.169649 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30027E-01 rms(broyden)= 0.30025E-01 rms(prec ) = 0.32009E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4966 23.9848 6.8179 2.8702 2.6585 2.6585 1.8616 1.8616 1.4274 1.4274 1.2981 1.1263 0.8672 0.8672 0.8042 0.8042 0.5304 0.5304 0.6549 0.6549 0.6071 0.5338 0.4904 0.1203 0.3939 0.3526 0.3328 0.3328 0.3050 0.2977 0.2977 0.2738 0.2563 0.2463 0.2408 0.2014 0.1938 0.1787 0.1641 0.1691 0.1681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.82190321 Ewald energy TEWEN = 353617.78803044 -Hartree energ DENC = -403506.27244278 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.78124631 PAW double counting = 61516.23210784 -59894.59768545 entropy T*S EENTRO = -0.00131111 eigenvalues EBANDS = -2560.60944950 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.90696773 eV energy without entropy = -415.90565661 energy(sigma->0) = -415.90653069 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10931 total energy-change (2. order) :-0.4932007E-01 (-0.2093704E-03) number of electron 674.0000010 magnetization 0.1439459 augmentation part 200.1998795 magnetization 0.1260626 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.038409 electrons x Angstroem Tr[quadrupol] -14398.074922 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000043 eV added-field ion interaction 1.015990 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26164E-01 rms(broyden)= 0.26164E-01 rms(prec ) = 0.29121E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4892 24.0392 7.0053 3.0532 2.7287 2.7287 1.8619 1.8619 1.4287 1.4287 1.2919 1.2919 0.8697 0.8697 0.7978 0.7978 0.5304 0.5304 0.6663 0.6663 0.6659 0.5370 0.5370 0.1203 0.4078 0.3743 0.3348 0.3348 0.3075 0.3075 0.2961 0.2961 0.2714 0.2562 0.2461 0.2409 0.2014 0.1938 0.1787 0.1641 0.1691 0.1681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.66825818 Ewald energy TEWEN = 353617.78803044 -Hartree energ DENC = -403505.51090954 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.73691955 PAW double counting = 61516.41205515 -59894.80177650 entropy T*S EENTRO = -0.00143112 eigenvalues EBANDS = -2561.19806728 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.95628780 eV energy without entropy = -415.95485668 energy(sigma->0) = -415.95581076 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10896 total energy-change (2. order) :-0.3143861E-01 (-0.1280422E-03) number of electron 674.0000010 magnetization -0.0130732 augmentation part 200.1960064 magnetization -0.0096532 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.026375 electrons x Angstroem Tr[quadrupol] -14398.038221 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000020 eV added-field ion interaction 0.697677 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20596E-01 rms(broyden)= 0.20596E-01 rms(prec ) = 0.22603E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5149 24.3076 8.0845 3.1356 3.1356 2.2418 1.8610 1.8610 1.4956 1.4956 1.4065 1.4065 0.8691 0.8691 0.8455 0.8455 0.7938 0.7938 0.5304 0.5304 0.6780 0.5811 0.5811 0.4847 0.1203 0.3976 0.3428 0.3345 0.3345 0.3170 0.2972 0.2972 0.2771 0.2571 0.2559 0.2462 0.2408 0.2014 0.1938 0.1787 0.1641 0.1691 0.1681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.34996791 Ewald energy TEWEN = 353617.78803044 -Hartree energ DENC = -403506.15619402 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.70776825 PAW double counting = 61515.29795128 -59893.71320930 entropy T*S EENTRO = -0.00144819 eigenvalues EBANDS = -2560.21122611 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.98772642 eV energy without entropy = -415.98627823 energy(sigma->0) = -415.98724369 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11725 total energy-change (2. order) :-0.5081603E-01 (-0.2248793E-03) number of electron 674.0000010 magnetization -0.0780330 augmentation part 200.1936046 magnetization -0.0476267 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.021115 electrons x Angstroem Tr[quadrupol] -14397.812277 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000013 eV added-field ion interaction 1.440546 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16073E-01 rms(broyden)= 0.16072E-01 rms(prec ) = 0.17452E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5371 24.4767 9.0073 3.3017 3.3017 2.2055 2.2055 1.8606 1.8606 1.3932 1.3932 1.2947 0.8677 0.8677 0.9463 0.9463 0.7904 0.7904 0.5304 0.5304 0.6249 0.6249 0.5475 0.5475 0.1203 0.4007 0.4007 0.3359 0.3359 0.3321 0.3144 0.2975 0.2975 0.2758 0.2564 0.2465 0.2497 0.2408 0.2014 0.1938 0.1787 0.1641 0.1691 0.1681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.09284366 Ewald energy TEWEN = 353617.78803044 -Hartree energ DENC = -403502.74410253 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.65328035 PAW double counting = 61511.89057841 -59890.29286665 entropy T*S EENTRO = -0.00136858 eigenvalues EBANDS = -2564.37557086 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.03854245 eV energy without entropy = -416.03717387 energy(sigma->0) = -416.03808625 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11514 total energy-change (2. order) :-0.5075185E-01 (-0.1407052E-03) number of electron 674.0000010 magnetization -0.0593965 augmentation part 200.1894556 magnetization -0.0209775 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.010308 electrons x Angstroem Tr[quadrupol] -14397.670608 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction 0.887801 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14513E-01 rms(broyden)= 0.14513E-01 rms(prec ) = 0.16462E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5428 24.4557 9.6490 3.4132 3.4132 2.3759 2.3759 1.8608 1.8608 1.4047 1.4047 1.3261 0.9804 0.9804 0.8702 0.8702 0.7851 0.7851 0.5304 0.5304 0.6489 0.6489 0.5566 0.5566 0.4753 0.1203 0.4045 0.3566 0.3355 0.3355 0.3200 0.3134 0.2971 0.2971 0.2750 0.2564 0.2408 0.2460 0.2488 0.2014 0.1938 0.1787 0.1641 0.1691 0.1681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.54010877 Ewald energy TEWEN = 353617.78803044 -Hartree energ DENC = -403501.40603709 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.60719754 PAW double counting = 61508.82612169 -59887.20372955 entropy T*S EENTRO = -0.00134368 eigenvalues EBANDS = -2565.19027574 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.08929430 eV energy without entropy = -416.08795062 energy(sigma->0) = -416.08884641 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11330 total energy-change (2. order) :-0.4611245E-01 (-0.8072162E-04) number of electron 674.0000010 magnetization -0.1154374 augmentation part 200.1846668 magnetization -0.0858640 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 0.000599 electrons x Angstroem Tr[quadrupol] -14397.644123 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.056941 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11520E-01 rms(broyden)= 0.11520E-01 rms(prec ) = 0.13024E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5640 24.5480 9.6808 2.7513 2.5277 2.5277 1.7764 1.7764 1.8587 1.2187 1.2187 1.2366 0.8182 0.8182 0.8388 0.8388 0.7813 0.6288 0.6288 0.5321 0.1017 0.4253 0.4253 0.3472 0.3472 0.1795 0.1642 0.1686 0.1691 0.1937 0.2012 0.3286 0.3257 0.3090 0.3090 0.2955 0.2751 0.2564 0.2401 0.2439 0.2462 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.70925177 Ewald energy TEWEN = 353617.78803044 -Hartree energ DENC = -403502.86050950 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.57042728 PAW double counting = 61507.23954166 -59885.61273103 entropy T*S EENTRO = -0.00147609 eigenvalues EBANDS = -2562.91857460 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.13540675 eV energy without entropy = -416.13393066 energy(sigma->0) = -416.13491472 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11673 total energy-change (2. order) :-0.3063353E-01 (-0.7041776E-04) number of electron 674.0000010 magnetization -0.0318235 augmentation part 200.1784181 magnetization 0.0055897 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.020121 electrons x Angstroem Tr[quadrupol] -14397.833244 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000012 eV added-field ion interaction -1.372708 eV (added to PSCEN) Broyden mixing: rms(total) = 0.80072E-02 rms(broyden)= 0.80052E-02 rms(prec ) = 0.82860E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5707 24.4195 10.5587 2.7446 2.6159 2.6159 1.7540 1.7540 1.8743 1.3039 1.3039 1.4122 0.9704 0.8391 0.8391 0.7859 0.7859 0.6361 0.6361 0.5873 0.4659 0.0991 0.4081 0.4081 0.3482 0.3482 0.1796 0.1642 0.1686 0.1691 0.1938 0.2012 0.3277 0.3156 0.3156 0.2945 0.2945 0.2744 0.2566 0.2404 0.2440 0.2466 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.27959086 Ewald energy TEWEN = 353617.78803044 -Hartree energ DENC = -403509.35563103 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.56070495 PAW double counting = 61501.79605258 -59880.15399796 entropy T*S EENTRO = -0.00147120 eigenvalues EBANDS = -2555.02995223 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.16604028 eV energy without entropy = -416.16456908 energy(sigma->0) = -416.16554988 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10764 total energy-change (2. order) :-0.2109138E-01 (-0.2581717E-04) number of electron 674.0000010 magnetization 0.0130354 augmentation part 200.1775257 magnetization 0.0273281 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.028072 electrons x Angstroem Tr[quadrupol] -14397.814272 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000023 eV added-field ion interaction -1.580138 eV (added to PSCEN) Broyden mixing: rms(total) = 0.81741E-02 rms(broyden)= 0.81735E-02 rms(prec ) = 0.11483E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5821 24.3162 11.3052 2.8383 2.5256 2.5256 2.3878 1.7775 1.7775 1.6353 1.2239 1.2239 1.2045 0.8540 0.8540 0.7835 0.7835 0.6985 0.6985 0.5554 0.5554 0.4787 0.0953 0.4103 0.3672 0.3672 0.3266 0.3266 0.1641 0.1796 0.1686 0.1691 0.1939 0.2011 0.3224 0.3105 0.3012 0.2829 0.2721 0.2563 0.2404 0.2439 0.2457 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.07214947 Ewald energy TEWEN = 353617.78803044 -Hartree energ DENC = -403509.59614778 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.54443992 PAW double counting = 61501.75941145 -59880.11494324 entropy T*S EENTRO = -0.00153404 eigenvalues EBANDS = -2554.58917120 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.18713166 eV energy without entropy = -416.18559762 energy(sigma->0) = -416.18662032 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9855 total energy-change (2. order) :-0.7873448E-02 (-0.1505840E-04) number of electron 674.0000010 magnetization 0.0170422 augmentation part 200.1769104 magnetization 0.0187769 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.034695 electrons x Angstroem Tr[quadrupol] -14397.844652 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000035 eV added-field ion interaction -1.952935 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52388E-02 rms(broyden)= 0.52385E-02 rms(prec ) = 0.74420E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5829 24.3076 11.7323 3.1695 2.6787 2.4629 2.4629 1.7777 1.7777 1.7397 1.3033 1.1843 1.1843 0.8583 0.8583 0.8080 0.8080 0.7403 0.7403 0.5783 0.5783 0.0936 0.4481 0.4481 0.4051 0.3673 0.3673 0.1641 0.1686 0.1691 0.1796 0.1939 0.2011 0.3201 0.3201 0.3217 0.3133 0.2967 0.2798 0.2720 0.2562 0.2405 0.2438 0.2457 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.69934044 Ewald energy TEWEN = 353617.78803044 -Hartree energ DENC = -403510.73128878 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.54000846 PAW double counting = 61501.41636032 -59879.77199315 entropy T*S EENTRO = -0.00153750 eigenvalues EBANDS = -2553.08455866 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.19500511 eV energy without entropy = -416.19346761 energy(sigma->0) = -416.19449261 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8794 total energy-change (2. order) :-0.2222690E-02 (-0.6341487E-05) number of electron 674.0000010 magnetization 0.0113661 augmentation part 200.1767644 magnetization 0.0101345 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.038876 electrons x Angstroem Tr[quadrupol] -14397.880822 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000044 eV added-field ion interaction -2.420234 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27964E-02 rms(broyden)= 0.27959E-02 rms(prec ) = 0.30713E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5740 24.2998 11.9090 3.5653 2.7531 2.3415 2.3415 1.7757 1.7757 1.8706 1.3156 1.0865 1.0865 0.9664 0.9664 0.8674 0.8674 0.6729 0.6729 0.6665 0.6665 0.5749 0.0803 0.4827 0.4040 0.3780 0.3780 0.1641 0.1794 0.1691 0.1684 0.1940 0.2012 0.3241 0.3241 0.3196 0.3126 0.3011 0.2907 0.2859 0.2697 0.2562 0.2405 0.2435 0.2457 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.23203253 Ewald energy TEWEN = 353617.78803044 -Hartree energ DENC = -403511.92260097 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.53993918 PAW double counting = 61500.79966874 -59879.15375365 entropy T*S EENTRO = -0.00153999 eigenvalues EBANDS = -2551.42963739 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.19722780 eV energy without entropy = -416.19568781 energy(sigma->0) = -416.19671447 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7484 total energy-change (2. order) :-0.6358206E-03 (-0.2415156E-05) number of electron 674.0000010 magnetization 0.0177677 augmentation part 200.1770628 magnetization 0.0161577 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.041682 electrons x Angstroem Tr[quadrupol] -14397.903251 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000051 eV added-field ion interaction -2.719291 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25470E-02 rms(broyden)= 0.25467E-02 rms(prec ) = 0.32150E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3455 16.7757 9.0936 3.3373 2.2706 2.2706 1.6151 1.6151 1.5408 1.5408 1.1618 1.0433 1.0433 0.8701 0.8701 0.7665 0.6499 0.6025 0.6025 0.5203 0.4988 0.0791 0.4085 0.4005 0.3595 0.1641 0.1687 0.1687 0.1922 0.1801 0.2243 0.3171 0.3122 0.2408 0.2464 0.2460 0.3028 0.2670 0.2921 0.2871 0.2756 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.93296935 Ewald energy TEWEN = 353617.78803044 -Hartree energ DENC = -403512.61955554 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.54054532 PAW double counting = 61500.47396589 -59878.82631955 entropy T*S EENTRO = -0.00156445 eigenvalues EBANDS = -2550.43656839 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.19786362 eV energy without entropy = -416.19629917 energy(sigma->0) = -416.19734214 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6602 total energy-change (2. order) : 0.8555559E-03 (-0.1307384E-05) number of electron 674.0000010 magnetization 0.0149071 augmentation part 200.1779875 magnetization 0.0120166 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.042702 electrons x Angstroem Tr[quadrupol] -14397.915061 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000053 eV added-field ion interaction -2.913242 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35153E-02 rms(broyden)= 0.35151E-02 rms(prec ) = 0.49313E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3504 16.7920 9.3049 3.7220 2.2938 2.2938 1.6274 1.6274 1.5815 1.5815 1.2376 1.0858 1.0858 0.8715 0.8715 0.8850 0.7233 0.6214 0.6214 0.6025 0.4917 0.0756 0.4087 0.4087 0.3647 0.1641 0.1686 0.1688 0.1800 0.1923 0.3378 0.2249 0.3185 0.3113 0.3021 0.2875 0.2798 0.2718 0.2409 0.2492 0.2460 0.2449 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.73901550 Ewald energy TEWEN = 353617.78803044 -Hartree energ DENC = -403513.02331682 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.54265795 PAW double counting = 61500.80790087 -59879.16318317 entropy T*S EENTRO = -0.00153489 eigenvalues EBANDS = -2549.83721125 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.19700807 eV energy without entropy = -416.19547317 energy(sigma->0) = -416.19649644 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6934 total energy-change (2. order) :-0.6244899E-03 (-0.1378197E-05) number of electron 674.0000010 magnetization 0.0011123 augmentation part 200.1778032 magnetization -0.0011520 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.045431 electrons x Angstroem Tr[quadrupol] -14397.946601 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000060 eV added-field ion interaction -3.099399 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20775E-02 rms(broyden)= 0.20772E-02 rms(prec ) = 0.28353E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3556 16.9006 9.4031 4.0078 2.3143 2.3143 1.6356 1.6356 1.7353 1.5248 1.5248 1.0605 1.0605 1.0469 0.8699 0.8699 0.7619 0.6216 0.6216 0.6026 0.5590 0.5040 0.0831 0.4094 0.3873 0.3595 0.1641 0.1688 0.1688 0.1916 0.1802 0.3212 0.3136 0.3063 0.3010 0.2228 0.2791 0.2718 0.2545 0.2411 0.2485 0.2445 0.2446 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.55285122 Ewald energy TEWEN = 353617.78803044 -Hartree energ DENC = -403513.79436406 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.54397015 PAW double counting = 61500.77396871 -59879.12957382 entropy T*S EENTRO = -0.00152925 eigenvalues EBANDS = -2548.88161927 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.19763256 eV energy without entropy = -416.19610331 energy(sigma->0) = -416.19712281 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6891 total energy-change (2. order) :-0.5175771E-03 (-0.1202460E-05) number of electron 674.0000010 magnetization -0.0098712 augmentation part 200.1776834 magnetization -0.0094332 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.047620 electrons x Angstroem Tr[quadrupol] -14398.002653 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000066 eV added-field ion interaction -2.680465 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12063E-02 rms(broyden)= 0.12058E-02 rms(prec ) = 0.15895E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3684 16.9172 9.9052 4.2197 2.3456 2.3456 1.6913 1.6913 2.0820 1.5119 1.5119 1.0994 1.0994 1.0948 0.8969 0.8969 0.7666 0.6716 0.6203 0.6203 0.6111 0.4978 0.0881 0.4103 0.3870 0.3870 0.3535 0.1640 0.1688 0.1688 0.1805 0.1917 0.3209 0.3109 0.3012 0.3012 0.2222 0.2777 0.2717 0.2611 0.2410 0.2459 0.2459 0.2447 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.97177964 Ewald energy TEWEN = 353617.78803044 -Hartree energ DENC = -403514.43760626 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.54476661 PAW double counting = 61500.62557689 -59878.98037420 entropy T*S EENTRO = -0.00153072 eigenvalues EBANDS = -2548.65942583 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.19815013 eV energy without entropy = -416.19661941 energy(sigma->0) = -416.19763989 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6909 total energy-change (2. order) :-0.4580202E-03 (-0.1094007E-05) number of electron 674.0000010 magnetization -0.0057832 augmentation part 200.1775693 magnetization -0.0032354 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.049534 electrons x Angstroem Tr[quadrupol] -14398.034807 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000072 eV added-field ion interaction -2.640408 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89225E-03 rms(broyden)= 0.89163E-03 rms(prec ) = 0.10764E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3886 17.3763 10.5367 4.3343 2.4222 2.4222 2.2560 1.6473 1.6473 1.5263 1.5263 1.2875 1.0068 1.0068 0.9710 0.8847 0.8847 0.7629 0.6195 0.6195 0.6086 0.5513 0.5030 0.0848 0.4111 0.3902 0.3551 0.1640 0.1688 0.1688 0.1805 0.1927 0.3360 0.2224 0.3191 0.3109 0.3004 0.2954 0.2770 0.2749 0.2673 0.2464 0.2464 0.2409 0.2433 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.01183099 Ewald energy TEWEN = 353617.78803044 -Hartree energ DENC = -403515.01998615 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.54534979 PAW double counting = 61500.48330086 -59878.83722752 entropy T*S EENTRO = -0.00153293 eigenvalues EBANDS = -2548.11900695 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.19860815 eV energy without entropy = -416.19707522 energy(sigma->0) = -416.19809718 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4822 total energy-change (2. order) :-0.2096386E-03 (-0.3745968E-06) number of electron 674.0000010 magnetization -0.0005985 augmentation part 200.1775326 magnetization 0.0010646 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.050293 electrons x Angstroem Tr[quadrupol] -14398.044442 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000074 eV added-field ion interaction -2.680873 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53742E-03 rms(broyden)= 0.53644E-03 rms(prec ) = 0.63961E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3571 15.4093 9.2708 4.0245 2.4215 2.4215 1.6956 1.6956 2.1269 1.5165 1.1566 1.1566 1.0529 0.8318 0.8318 0.7419 0.6333 0.6283 0.5519 0.5182 0.0907 0.4133 0.3904 0.3904 0.3828 0.1640 0.1686 0.1686 0.1805 0.3238 0.3071 0.3071 0.2252 0.2876 0.2595 0.2595 0.2787 0.2722 0.2459 0.2433 0.2410 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.97136383 Ewald energy TEWEN = 353617.78803044 -Hartree energ DENC = -403515.27598268 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.54562673 PAW double counting = 61500.47473072 -59878.82855763 entropy T*S EENTRO = -0.00153193 eigenvalues EBANDS = -2547.82313059 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.19881779 eV energy without entropy = -416.19728587 energy(sigma->0) = -416.19830715 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4148 total energy-change (2. order) :-0.1240021E-03 (-0.1740180E-06) number of electron 674.0000010 magnetization -0.0007613 augmentation part 200.1774987 magnetization -0.0003526 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.050679 electrons x Angstroem Tr[quadrupol] -14398.049436 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000075 eV added-field ion interaction -2.701425 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29821E-03 rms(broyden)= 0.29646E-03 rms(prec ) = 0.36349E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3446 15.4055 9.3195 3.9689 2.3974 2.3974 1.7391 1.7391 2.1198 1.6025 1.2643 1.2643 1.0532 0.8225 0.8225 0.7945 0.7083 0.6312 0.5386 0.5386 0.0949 0.4433 0.4133 0.4133 0.3831 0.1640 0.1687 0.1687 0.1802 0.3434 0.2214 0.3191 0.3043 0.3043 0.2417 0.2428 0.2458 0.2524 0.2634 0.2837 0.2767 0.2734 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.95081130 Ewald energy TEWEN = 353617.78803044 -Hartree energ DENC = -403515.42141160 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.54578925 PAW double counting = 61500.49671213 -59878.85066954 entropy T*S EENTRO = -0.00153538 eigenvalues EBANDS = -2547.65730169 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.19894179 eV energy without entropy = -416.19740641 energy(sigma->0) = -416.19843000 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3426 total energy-change (2. order) :-0.7471931E-04 (-0.7895475E-07) number of electron 674.0000010 magnetization 0.0010641 augmentation part 200.1775245 magnetization 0.0013798 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.051217 electrons x Angstroem Tr[quadrupol] -14398.048888 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000077 eV added-field ion interaction -2.882944 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24433E-03 rms(broyden)= 0.24221E-03 rms(prec ) = 0.32404E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3483 15.5438 9.5538 3.9359 2.3720 2.3720 1.6830 1.6830 2.0557 2.0557 1.3814 1.3814 1.0473 0.8924 0.8924 0.8657 0.7077 0.6307 0.5506 0.5506 0.4927 0.4927 0.0945 0.4122 0.3920 0.3742 0.1640 0.1687 0.1687 0.1802 0.3332 0.3197 0.2209 0.3022 0.3022 0.2783 0.2751 0.2597 0.2554 0.2554 0.2419 0.2419 0.2460 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.76929051 Ewald energy TEWEN = 353617.78803044 -Hartree energ DENC = -403515.58209724 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.54582541 PAW double counting = 61500.48365890 -59878.83786030 entropy T*S EENTRO = -0.00153430 eigenvalues EBANDS = -2547.31496323 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.19901651 eV energy without entropy = -416.19748221 energy(sigma->0) = -416.19850508 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3896 total energy-change (2. order) :-0.6830379E-04 (-0.9683276E-07) number of electron 674.0000010 magnetization 0.0011778 augmentation part 200.1775521 magnetization 0.0009836 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.051728 electrons x Angstroem Tr[quadrupol] -14398.048425 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000078 eV added-field ion interaction -3.066012 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18981E-03 rms(broyden)= 0.18707E-03 rms(prec ) = 0.23066E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3401 15.5488 9.6434 3.9363 2.4813 2.4813 1.6887 1.6887 2.0350 2.0350 1.4165 1.4165 1.1293 0.8842 0.8842 0.9783 0.7237 0.6426 0.6426 0.5246 0.5246 0.5124 0.0960 0.4101 0.3922 0.3713 0.1640 0.1687 0.1687 0.1804 0.3461 0.3236 0.3089 0.3089 0.2210 0.2935 0.2757 0.2757 0.2609 0.2558 0.2558 0.2412 0.2412 0.2458 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.58622090 Ewald energy TEWEN = 353617.78803044 -Hartree energ DENC = -403515.75767213 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.54598522 PAW double counting = 61500.48699688 -59878.84149069 entropy T*S EENTRO = -0.00153588 eigenvalues EBANDS = -2546.95625288 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.19908482 eV energy without entropy = -416.19754894 energy(sigma->0) = -416.19857286 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3926 total energy-change (2. order) :-0.4158720E-04 (-0.7979781E-07) number of electron 674.0000010 magnetization 0.0005443 augmentation part 200.1776084 magnetization 0.0003743 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.050628 electrons x Angstroem Tr[quadrupol] -14398.151715 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000075 eV added-field ion interaction -1.037094 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10650E-02 rms(broyden)= 0.10645E-02 rms(prec ) = 0.15655E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3304 15.6479 9.6413 3.9446 2.5243 2.5243 1.7104 1.7104 2.0718 2.0718 1.3779 1.3353 1.3353 0.9787 0.8742 0.8742 0.7450 0.0214 0.6900 0.6154 0.6154 0.5449 0.5068 0.5068 0.4085 0.3927 0.3722 0.1782 0.1640 0.1691 0.1678 0.2172 0.3309 0.3190 0.3043 0.3043 0.2681 0.2681 0.2814 0.2781 0.2668 0.2509 0.2458 0.2405 0.2418 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.61514173 Ewald energy TEWEN = 353617.78803044 -Hartree energ DENC = -403515.82730719 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.54602427 PAW double counting = 61500.47539480 -59878.82981748 entropy T*S EENTRO = -0.00153237 eigenvalues EBANDS = -2548.91569391 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.19912640 eV energy without entropy = -416.19759403 energy(sigma->0) = -416.19861561 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2309 total energy-change (2. order) :-0.8961695E-05 (-0.4310221E-08) number of electron 674.0000010 magnetization 0.0005443 augmentation part 200.1776084 magnetization 0.0003743 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 -0.050391 electrons x Angstroem Tr[quadrupol] -14398.198004 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000074 eV added-field ion interaction -0.130160 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.52207638 Ewald energy TEWEN = 353617.78803044 -Hartree energ DENC = -403515.82942196 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.54599069 PAW double counting = 61500.47307874 -59878.82754888 entropy T*S EENTRO = -0.00153252 eigenvalues EBANDS = -2549.82044157 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.19913537 eV energy without entropy = -416.19760285 energy(sigma->0) = -416.19862453 -------------------------------------------------------------------------------------------------------- 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 -73.8899 2 -73.8821 3 -73.8829 4 -73.8926 5 -73.8905 6 -73.8930 7 -73.8868 8 -73.8947 9 -73.8998 10 -73.8803 11 -73.8917 12 -73.8791 13 -73.8958 14 -73.8891 15 -73.8942 16 -73.8841 17 -74.4031 18 -74.4164 19 -74.4008 20 -74.4039 21 -74.4020 22 -74.4154 23 -74.3995 24 -74.4201 25 -74.4061 26 -74.4040 27 -74.4070 28 -74.4032 29 -74.4148 30 -74.4109 31 -74.4113 32 -74.4143 33 -74.4297 34 -74.4039 35 -74.4289 36 -74.4095 37 -74.4021 38 -74.3936 39 -74.4055 40 -74.4060 41 -74.4062 42 -74.4039 43 -74.4077 44 -74.4030 45 -74.3903 46 -74.4052 47 -74.4303 48 -74.3965 49 -73.9026 50 -73.8757 51 -73.9192 52 -73.8878 53 -73.9506 54 -73.8600 55 -73.8993 56 -73.8906 57 -73.8899 58 -73.8870 59 -73.8886 60 -73.8856 61 -73.9001 62 -73.9358 63 -73.8738 64 -73.8961 65 -38.6268 66 -39.7495 67 -39.7519 68 -40.1891 69 -76.9211 70 -76.4065 71 -75.8748 72 -76.3107 73 -94.8902 E-fermi : -0.2382 XC(G=0): -5.1445 alpha+bet : -5.3840 Fermi energy: -0.2381855264 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.3450 1.00000 2 -21.0021 1.00000 3 -20.9230 1.00000 4 -19.8858 1.00000 5 -11.1191 1.00000 6 -9.8429 1.00000 7 -9.5872 1.00000 8 -8.7290 1.00000 9 -8.4742 1.00000 10 -8.0047 1.00000 11 -8.0009 1.00000 12 -7.9991 1.00000 13 -7.9985 1.00000 14 -7.9958 1.00000 15 -7.9912 1.00000 16 -7.3701 1.00000 17 -7.3162 1.00000 18 -7.0723 1.00000 19 -7.0698 1.00000 20 -7.0666 1.00000 21 -6.9314 1.00000 22 -6.9293 1.00000 23 -6.9265 1.00000 24 -6.9235 1.00000 25 -6.9218 1.00000 26 -6.9108 1.00000 27 -6.9060 1.00000 28 -6.9044 1.00000 29 -6.9023 1.00000 30 -6.6800 1.00000 31 -6.5991 1.00000 32 -6.4684 1.00000 33 -6.4650 1.00000 34 -6.4639 1.00000 35 -6.3942 1.00000 36 -6.1893 1.00000 37 -6.1666 1.00000 38 -6.1649 1.00000 39 -6.1621 1.00000 40 -6.1581 1.00000 41 -6.1568 1.00000 42 -6.1558 1.00000 43 -6.1531 1.00000 44 -6.1523 1.00000 45 -6.1506 1.00000 46 -6.1485 1.00000 47 -6.1456 1.00000 48 -6.1444 1.00000 49 -6.1421 1.00000 50 -6.1403 1.00000 51 -6.0614 1.00000 52 -6.0554 1.00000 53 -6.0532 1.00000 54 -6.0024 1.00000 55 -5.9976 1.00000 56 -5.9954 1.00000 57 -5.9930 1.00000 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110 -4.6446 1.00000 111 -4.6382 1.00000 112 -4.6185 1.00000 113 -4.5288 1.00000 114 -4.5206 1.00000 115 -4.5173 1.00000 116 -4.5158 1.00000 117 -4.5133 1.00000 118 -4.5123 1.00000 119 -4.2777 1.00000 120 -4.2506 1.00000 121 -4.2316 1.00000 122 -4.2300 1.00000 123 -4.2259 1.00000 124 -4.2173 1.00000 125 -4.2143 1.00000 126 -4.2112 1.00000 127 -4.2072 1.00000 128 -4.1435 1.00000 129 -4.1411 1.00000 130 -4.1357 1.00000 131 -4.0996 1.00000 132 -4.0842 1.00000 133 -4.0768 1.00000 134 -4.0720 1.00000 135 -4.0684 1.00000 136 -4.0594 1.00000 137 -4.0590 1.00000 138 -4.0302 1.00000 139 -3.9271 1.00000 140 -3.9224 1.00000 141 -3.9221 1.00000 142 -3.9177 1.00000 143 -3.9125 1.00000 144 -3.9082 1.00000 145 -3.9042 1.00000 146 -3.9038 1.00000 147 -3.8805 1.00000 148 -3.7934 1.00000 149 -3.7914 1.00000 150 -3.6984 1.00000 151 -3.6943 1.00000 152 -3.6894 1.00000 153 -3.6866 1.00000 154 -3.6828 1.00000 155 -3.6784 1.00000 156 -3.6037 1.00000 157 -3.6013 1.00000 158 -3.5909 1.00000 159 -3.5684 1.00000 160 -3.4397 1.00000 161 -3.4372 1.00000 162 -3.4333 1.00000 163 -3.4313 1.00000 164 -3.4271 1.00000 165 -3.4265 1.00000 166 -3.3395 1.00000 167 -3.3311 1.00000 168 -3.3305 1.00000 169 -3.3240 1.00000 170 -3.3194 1.00000 171 -3.3146 1.00000 172 -3.3084 1.00000 173 -3.2827 1.00000 174 -3.2771 1.00000 175 -3.2599 1.00000 176 -3.2557 1.00000 177 -3.2454 1.00000 178 -3.2448 1.00000 179 -3.2403 1.00000 180 -3.2379 1.00000 181 -3.2356 1.00000 182 -3.2338 1.00000 183 -3.2325 1.00000 184 -3.2288 1.00000 185 -3.2257 1.00000 186 -3.2253 1.00000 187 -3.2214 1.00000 188 -3.2181 1.00000 189 -3.2165 1.00000 190 -3.2108 1.00000 191 -3.2098 1.00000 192 -3.2065 1.00000 193 -3.1900 1.00000 194 -3.1089 1.00000 195 -3.1053 1.00000 196 -3.0975 1.00000 197 -3.0914 1.00000 198 -3.0893 1.00000 199 -3.0774 1.00000 200 -3.0492 1.00000 201 -3.0382 1.00000 202 -3.0321 1.00000 203 -3.0249 1.00000 204 -3.0204 1.00000 205 -3.0170 1.00000 206 -2.9705 1.00000 207 -2.9544 1.00000 208 -2.9405 1.00000 209 -2.9344 1.00000 210 -2.9213 1.00000 211 -2.9116 1.00000 212 -2.9088 1.00000 213 -2.9044 1.00000 214 -2.8965 1.00000 215 -2.8383 1.00000 216 -2.7093 1.00000 217 -2.5660 1.00000 218 -2.5368 1.00000 219 -2.5343 1.00000 220 -2.5278 1.00000 221 -2.5252 1.00000 222 -2.5217 1.00000 223 -2.5204 1.00000 224 -2.4706 1.00000 225 -2.4697 1.00000 226 -2.4623 1.00000 227 -2.4617 1.00000 228 -2.4596 1.00000 229 -2.4464 1.00000 230 -2.4106 1.00000 231 -2.4093 1.00000 232 -2.4022 1.00000 233 -2.3974 1.00000 234 -2.3455 1.00000 235 -2.3356 1.00000 236 -2.2985 1.00000 237 -2.2635 1.00000 238 -2.2580 1.00000 239 -2.2569 1.00000 240 -2.2528 1.00000 241 -2.2518 1.00000 242 -2.2465 1.00000 243 -2.1757 1.00000 244 -2.1678 1.00000 245 -2.1652 1.00000 246 -2.1580 1.00000 247 -2.1207 1.00000 248 -2.0605 1.00000 249 -1.8885 1.00000 250 -1.8780 1.00000 251 -1.8708 1.00000 252 -1.8669 1.00000 253 -1.8655 1.00000 254 -1.8608 1.00000 255 -1.8274 1.00000 256 -1.8085 1.00000 257 -1.7922 1.00000 258 -1.7896 1.00000 259 -1.7839 1.00000 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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 -.842E-04 0.673E-04 -.106E-01 ----------------------------------------------------------------------------------------------- -.733E+02 -.485E+02 -.631E+01 -.313E-12 0.199E-12 0.130E-10 0.733E+02 0.485E+02 0.362E+01 -.138E-02 0.384E-03 0.270E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00205 6.36552 0.01846 0.001923 -0.001362 -0.009168 9.61878 8.76641 0.01619 0.001619 -0.001670 -0.004433 8.23236 6.36658 0.01720 0.001572 -0.000864 -0.009279 6.84457 8.76670 0.02544 0.001030 -0.001639 -0.006039 12.38741 3.96439 0.01977 0.001984 -0.000262 -0.007257 11.00379 1.56231 0.03041 0.000957 -0.000160 -0.003661 9.61786 3.96419 0.02051 0.001365 -0.000525 -0.009166 2.68867 1.56534 0.01985 0.001788 0.001106 -0.007649 15.16054 8.76616 0.03111 0.002250 -0.001262 -0.004378 13.77247 6.36718 0.01614 0.002982 -0.000834 -0.004439 12.38761 8.76583 0.02343 0.002333 -0.001076 -0.004312 5.45936 6.36629 0.01497 0.002013 0.000410 -0.007886 8.23112 1.56261 0.02586 0.001972 -0.000668 -0.006517 6.84675 3.96368 0.01860 0.001887 -0.000312 -0.012460 5.45997 1.56288 0.02383 0.000729 -0.000618 -0.009416 4.07340 3.96411 0.01384 0.000600 -0.001122 -0.011784 12.38796 7.16078 2.31615 0.002418 -0.000656 -0.006900 11.00330 4.75744 2.31499 0.002993 -0.001585 -0.014736 9.61829 7.16397 2.31183 0.001698 -0.001641 -0.007474 13.77441 4.76007 2.30654 -0.000292 -0.000451 -0.008436 11.00338 9.56109 2.32232 0.002020 0.001291 -0.006989 4.07624 2.36124 2.31595 -0.002098 -0.000240 -0.011233 8.23384 9.56564 2.31307 -0.001925 0.003542 -0.014527 12.39242 2.35787 2.32087 -0.005431 0.002364 -0.007210 8.23107 4.76034 2.30999 -0.001892 -0.002269 -0.010723 6.84353 7.16073 2.31299 -0.000628 -0.000037 -0.005097 5.45820 4.75934 2.30472 -0.004538 -0.001021 -0.018652 15.16055 7.15887 2.31647 0.000521 0.000456 -0.003730 9.61870 2.35612 2.32078 -0.001155 0.002563 -0.007799 13.77371 9.56039 2.32574 0.001911 -0.000209 -0.005800 6.84541 2.35881 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-0.067419 5.45609 1.54329 6.88111 -0.000804 -0.002634 -0.012356 4.05309 3.93568 6.83575 -0.004239 -0.008961 -0.021060 8.23065 1.54807 6.88642 0.000510 -0.003387 -0.024430 5.45240 6.34550 6.85231 0.000830 0.001376 -0.011595 15.15298 8.75368 6.88962 -0.002316 -0.001842 -0.008052 13.75205 6.35790 6.84043 -0.001175 -0.003428 -0.004493 12.38342 8.75530 6.88324 -0.000332 -0.001906 -0.008756 2.67946 1.54405 6.88070 -0.001446 -0.000637 -0.013287 12.37785 3.94915 6.87369 -0.001427 -0.000427 -0.010179 10.99810 1.54885 6.88756 -0.004727 0.004172 -0.012596 9.62084 3.94722 6.87227 0.026084 -0.001142 -0.078845 9.61571 8.75615 6.87622 -0.007435 -0.006656 -0.014112 8.24413 6.36904 6.82205 -0.001066 -0.011908 0.043521 6.84582 8.75529 6.88138 0.002232 -0.009856 -0.012075 11.00023 6.35298 6.87372 -0.006216 -0.003822 -0.006150 8.23508 3.84320 9.59642 -0.655708 1.004921 0.219021 8.28723 5.44422 8.78567 -0.164488 0.214623 0.516128 5.54165 4.89056 9.60446 0.044042 0.040929 0.050134 4.69330 6.19326 9.59501 -0.098203 0.091766 0.147947 7.71488 4.95329 9.48135 0.753668 -0.951380 -1.145519 4.73341 5.29501 9.22268 0.027724 0.061686 0.029805 8.50510 3.27084 10.79805 -0.353218 0.519717 0.490889 6.40092 4.39963 11.55199 -0.964015 -0.168718 0.476076 7.82078 4.53184 11.38211 1.449265 -0.743556 -0.137226 ----------------------------------------------------------------------------------- total drift: -0.000309 0.000064 0.010725 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -453.9224425350 eV energy without entropy= -453.9209100161 energy(sigma->0) = -453.92193170 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 7.202 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 7.197 7.835 18 0.366 0.274 7.196 7.836 19 0.365 0.273 7.198 7.836 20 0.365 0.274 7.198 7.838 21 0.365 0.273 7.198 7.836 22 0.366 0.274 7.197 7.837 23 0.365 0.273 7.198 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 7.836 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 7.841 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 0.936 0.654 0.298 1.889 66 1.111 0.637 0.313 2.061 67 1.158 0.640 0.349 2.147 68 1.180 0.630 0.353 2.163 69 0.152 0.629 0.000 0.781 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 0.679 0.100 1.305 -------------------------------------------------- tot 29.21 21.38 462.27 512.86 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): 5444.798 User time (sec): 4652.334 System time (sec): 792.465 Elapsed time (sec): 5449.532 Maximum memory used (kb): 222212. Average memory used (kb): N/A Minor page faults: 150346 Major page faults: 0 Voluntary context switches: 3726