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 13:23:29 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 7 2.77 11 2.77 5 2.77 19 2.80 17 2.80 18 2.80 2 0.411 0.913 0.001- 11 2.77 15 2.77 1 2.77 3 2.77 8 2.77 4 2.77 23 2.80 19 2.80 21 2.80 3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 12 2.77 7 2.77 14 2.77 19 2.80 26 2.80 25 2.80 4 0.161 0.913 0.001- 6 2.77 9 2.77 12 2.77 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 3 2.77 13 2.77 25 2.79 18 2.80 29 2.81 8 0.161 0.163 0.001- 16 2.77 15 2.77 6 2.77 5 2.77 2 2.77 4 2.77 22 2.80 23 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 21 2.80 17 2.80 30 2.80 12 0.161 0.663 0.001- 9 2.77 4 2.77 3 2.77 16 2.77 10 2.77 14 2.77 27 2.80 26 2.80 28 2.80 13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.77 31 2.80 29 2.80 30 2.80 14 0.411 0.413 0.001- 7 2.77 13 2.77 15 2.77 16 2.77 3 2.77 12 2.77 27 2.79 25 2.79 31 2.80 15 0.411 0.163 0.001- 2 2.77 11 2.77 13 2.77 8 2.77 14 2.77 16 2.77 22 2.79 31 2.80 21 2.80 16 0.161 0.413 0.000- 8 2.77 15 2.77 5 2.77 12 2.77 14 2.77 10 2.78 27 2.79 20 2.79 22 2.80 17 0.744 0.746 0.080- 36 2.77 40 2.77 38 2.77 19 2.77 21 2.77 30 2.77 20 2.77 28 2.77 18 2.77 1 2.80 11 2.80 10 2.80 18 0.745 0.495 0.080- 36 2.76 41 2.76 20 2.77 29 2.77 25 2.77 24 2.77 17 2.77 19 2.78 44 2.78 7 2.80 5 2.80 1 2.80 19 0.494 0.746 0.080- 45 2.76 21 2.77 17 2.77 41 2.77 38 2.77 23 2.77 26 2.77 25 2.77 18 2.78 1 2.80 3 2.80 2 2.80 20 0.995 0.496 0.079- 34 2.76 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 2.80 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 26 2.78 46 2.78 4 2.79 8 2.80 2 2.80 24 0.995 0.246 0.080- 35 2.75 23 2.77 44 2.77 22 2.77 20 2.77 18 2.77 29 2.77 46 2.77 32 2.78 6 2.79 8 2.80 5 2.81 25 0.494 0.496 0.080- 43 2.76 41 2.76 18 2.77 26 2.77 27 2.77 42 2.77 31 2.77 19 2.77 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- 34 2.76 43 2.76 22 2.77 28 2.77 20 2.77 26 2.77 31 2.77 25 2.77 33 2.78 14 2.79 16 2.79 12 2.80 28 0.995 0.746 0.080- 34 2.75 32 2.77 26 2.77 40 2.77 27 2.77 20 2.77 17 2.77 30 2.77 47 2.78 9 2.79 12 2.80 10 2.80 29 0.745 0.245 0.080- 42 2.76 44 2.76 30 2.77 18 2.77 24 2.77 31 2.77 32 2.77 25 2.78 48 2.78 6 2.79 13 2.80 7 2.81 30 0.744 0.996 0.080- 40 2.76 37 2.77 29 2.77 48 2.77 21 2.77 31 2.77 17 2.77 28 2.77 32 2.77 9 2.80 11 2.80 13 2.80 31 0.495 0.246 0.080- 33 2.76 42 2.76 22 2.77 21 2.77 30 2.77 27 2.77 25 2.77 29 2.77 37 2.77 13 2.80 15 2.80 14 2.80 32 0.995 0.995 0.080- 46 2.76 26 2.76 48 2.76 28 2.77 47 2.77 23 2.77 30 2.77 29 2.77 24 2.78 9 2.80 4 2.80 6 2.81 33 0.328 0.328 0.157- 31 2.76 22 2.76 37 2.77 39 2.77 43 2.77 34 2.77 27 2.78 49 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 2.76 27 2.76 47 2.77 35 2.77 36 2.77 43 2.77 33 2.77 40 2.78 51 2.80 55 2.80 53 2.80 35 0.078 0.328 0.157- 24 2.75 51 2.76 22 2.77 44 2.77 46 2.77 39 2.77 36 2.77 34 2.77 20 2.78 33 2.78 58 2.81 57 2.82 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 55 2.77 38 2.77 40 2.78 64 2.81 58 2.81 37 0.578 0.079 0.158- 30 2.77 40 2.77 33 2.77 21 2.77 42 2.77 48 2.77 38 2.77 39 2.77 31 2.77 50 2.80 52 2.80 56 2.80 38 0.578 0.829 0.158- 21 2.77 17 2.77 19 2.77 40 2.77 45 2.77 41 2.77 37 2.77 39 2.77 36 2.77 61 2.80 64 2.80 56 2.80 39 0.328 0.079 0.158- 45 2.76 21 2.77 33 2.77 35 2.77 23 2.77 46 2.77 38 2.77 37 2.77 22 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 0.578 0.578 0.157- 18 2.76 25 2.76 36 2.76 42 2.77 19 2.77 62 2.77 38 2.77 44 2.77 43 2.78 45 2.78 64 2.81 60 2.82 42 0.579 0.328 0.157- 29 2.76 44 2.76 31 2.76 48 2.77 41 2.77 37 2.77 25 2.77 49 2.78 33 2.78 43 2.78 60 2.81 52 2.82 43 0.328 0.579 0.157- 25 2.76 26 2.76 27 2.76 47 2.76 33 2.77 34 2.77 41 2.78 42 2.78 45 2.78 62 2.79 49 2.80 53 2.80 44 0.828 0.328 0.158- 42 2.76 29 2.76 46 2.77 35 2.77 24 2.77 48 2.77 36 2.77 41 2.77 18 2.78 58 2.79 60 2.80 59 2.81 45 0.328 0.830 0.157- 23 2.76 46 2.76 26 2.76 19 2.76 39 2.76 38 2.77 47 2.77 62 2.78 43 2.78 41 2.78 61 2.81 63 2.81 46 0.078 0.078 0.158- 32 2.76 45 2.76 44 2.77 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 2.81 47 0.079 0.828 0.158- 43 2.76 34 2.77 32 2.77 45 2.77 40 2.77 53 2.78 48 2.78 46 2.78 28 2.78 26 2.78 63 2.79 54 2.80 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 2.78 29 2.78 59 2.80 52 2.80 54 2.80 49 0.413 0.410 0.236- 52 2.76 50 2.77 60 2.77 42 2.78 33 2.78 53 2.78 51 2.80 43 2.80 62 2.80 50 0.412 0.161 0.237- 56 2.76 61 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 2.80 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 0.162 0.661 0.236- 47 2.78 54 2.78 49 2.78 63 2.78 51 2.79 55 2.79 62 2.79 43 2.80 34 2.80 54 0.911 0.912 0.237- 52 2.76 56 2.77 59 2.77 55 2.78 63 2.78 53 2.78 48 2.80 47 2.80 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 2.82 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- 52 2.77 60 2.77 58 2.77 57 2.77 54 2.77 63 2.77 48 2.80 46 2.81 44 2.81 60 0.662 0.411 0.237- 66 2.75 58 2.76 59 2.77 49 2.77 52 2.77 64 2.77 62 2.78 44 2.80 42 2.81 41 2.82 61 0.411 0.912 0.237- 62 2.76 50 2.76 57 2.77 56 2.77 63 2.77 64 2.77 38 2.80 39 2.80 45 2.81 62 0.412 0.663 0.235- 66 2.26 61 2.76 64 2.76 63 2.77 41 2.77 45 2.78 60 2.78 43 2.79 53 2.79 49 2.80 63 0.162 0.912 0.237- 57 2.76 62 2.77 61 2.77 59 2.77 54 2.78 53 2.78 47 2.79 46 2.80 45 2.81 64 0.661 0.662 0.237- 55 2.75 62 2.76 58 2.77 61 2.77 60 2.77 56 2.77 38 2.80 41 2.81 36 2.81 65 0.574 0.366 0.333- 71 0.99 66 2.00 73 2.01 66 0.469 0.556 0.304- 69 1.07 65 2.00 62 2.26 60 2.75 67 0.245 0.509 0.331- 70 0.99 68 1.55 68 0.101 0.645 0.330- 70 0.98 67 1.55 69 0.410 0.550 0.332- 66 1.07 70 0.151 0.552 0.317- 68 0.98 67 0.99 71 0.595 0.343 0.365- 65 0.99 72 0.348 0.458 0.396- 73 0.463 0.482 0.387- 65 2.01 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 : 3092.6659 direct lattice vectors reciprocal lattice vectors 11.086898850 0.000000000 0.000000000 0.090196548 -0.052074996 0.000000000 5.543449040 9.601536270 0.000000000 0.000000000 0.104150000 0.000000000 0.000000000 0.000000000 29.052412300 0.000000000 0.000000000 0.034420550 length of vectors 11.086898850 11.086898845 29.052412300 0.104150000 0.104150000 0.034420550 position of ions in fractional coordinates (direct lattice) 0.660839390 0.662975030 0.000660400 0.411043520 0.913043950 0.000573730 0.410980920 0.663078290 0.000626550 0.160823260 0.913066660 0.000903300 0.910831110 0.412891540 0.000701690 0.911131640 0.162724070 0.001053330 0.661044370 0.412881900 0.000736690 0.160979340 0.163012860 0.000667600 0.910913530 0.913009350 0.001099670 0.910640250 0.663150140 0.000572490 0.660807210 0.912982550 0.000821960 0.160883720 0.663044700 0.000543470 0.661021830 0.162762880 0.000906360 0.411130510 0.412832180 0.000679920 0.411073730 0.162781440 0.000828740 0.160963160 0.412870500 0.000498260 0.744431430 0.745778590 0.079734630 0.744667080 0.495475050 0.079734550 0.494412210 0.746123340 0.079620860 0.994511590 0.495746130 0.079406150 0.494548810 0.995760570 0.079951990 0.244658150 0.245870570 0.079702130 0.244567730 0.996167550 0.079660510 0.994985250 0.245518990 0.079897950 0.494491790 0.495822210 0.079583220 0.244366880 0.745793140 0.079675780 0.244491210 0.495695430 0.079385450 0.994653990 0.745576080 0.079767470 0.744917230 0.245357290 0.079907550 0.744479490 0.995694720 0.080072030 0.494574900 0.245660120 0.079841880 0.994977240 0.995039320 0.080368530 0.328376660 0.328238130 0.157239330 0.077869250 0.578299530 0.156775310 0.077789520 0.328262190 0.157327140 0.827891030 0.578070670 0.157173940 0.578138660 0.078750880 0.157801660 0.578023150 0.828629850 0.157593420 0.327853670 0.078854430 0.157630430 0.827730800 0.829126640 0.157523650 0.578448770 0.578304480 0.157189370 0.579008650 0.328218740 0.157317010 0.328050430 0.578507240 0.156942180 0.828446750 0.327842760 0.157619270 0.327519950 0.829708150 0.157106160 0.077931230 0.078460110 0.157791120 0.078508290 0.827699090 0.158119790 0.828355570 0.078296380 0.157962820 0.412818520 0.409794690 0.235519170 0.411758220 0.160768710 0.236848520 0.160737960 0.409681630 0.235258880 0.661738420 0.161193540 0.237081870 0.161523440 0.660545470 0.236073720 0.910904390 0.911642990 0.237165240 0.909299680 0.662096670 0.235445000 0.660983370 0.911835160 0.236929490 0.161280770 0.160721000 0.236842130 0.910692320 0.411232920 0.236606320 0.911261340 0.161299450 0.237094700 0.661890620 0.411180410 0.236889630 0.411360580 0.911702440 0.236702480 0.412001190 0.662884030 0.235128830 0.161673470 0.911649930 0.236886530 0.661279130 0.661576370 0.236625970 0.573759710 0.366485040 0.332635030 0.469332870 0.556277010 0.304318260 0.244584230 0.509222210 0.330960810 0.101138540 0.645441620 0.330354060 0.409876510 0.550475590 0.332241680 0.150862130 0.552435480 0.316905630 0.595416720 0.342547930 0.365429860 0.347980390 0.458323350 0.395858670 0.463224740 0.481849400 0.386681440 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 0.034716667 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716667 0.034716667 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 11.086898850 0.000000000 0.000000000 0.090196548 -0.052074996 0.000000000 5.543449040 9.601536270 0.000000000 0.000000000 0.104150000 0.000000000 0.000000000 0.000000000 29.052412300 0.000000000 0.000000000 0.034420550 length of vectors 11.086898850 11.086898845 29.052412300 0.104150000 0.104150000 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) 0.66083939 0.66297503 0.00066040 0.41104352 0.91304395 0.00057373 0.41098092 0.66307829 0.00062655 0.16082326 0.91306666 0.00090330 0.91083111 0.41289154 0.00070169 0.91113164 0.16272407 0.00105333 0.66104437 0.41288190 0.00073669 0.16097934 0.16301286 0.00066760 0.91091353 0.91300935 0.00109967 0.91064025 0.66315014 0.00057249 0.66080721 0.91298255 0.00082196 0.16088372 0.66304470 0.00054347 0.66102183 0.16276288 0.00090636 0.41113051 0.41283218 0.00067992 0.41107373 0.16278144 0.00082874 0.16096316 0.41287050 0.00049826 0.74443143 0.74577859 0.07973463 0.74466708 0.49547505 0.07973455 0.49441221 0.74612334 0.07962086 0.99451159 0.49574613 0.07940615 0.49454881 0.99576057 0.07995199 0.24465815 0.24587057 0.07970213 0.24456773 0.99616755 0.07966051 0.99498525 0.24551899 0.07989795 0.49449179 0.49582221 0.07958322 0.24436688 0.74579314 0.07967578 0.24449121 0.49569543 0.07938545 0.99465399 0.74557608 0.07976747 0.74491723 0.24535729 0.07990755 0.74447949 0.99569472 0.08007203 0.49457490 0.24566012 0.07984188 0.99497724 0.99503932 0.08036853 0.32837666 0.32823813 0.15723933 0.07786925 0.57829953 0.15677531 0.07778952 0.32826219 0.15732714 0.82789103 0.57807067 0.15717394 0.57813866 0.07875088 0.15780166 0.57802315 0.82862985 0.15759342 0.32785367 0.07885443 0.15763043 0.82773080 0.82912664 0.15752365 0.57844877 0.57830448 0.15718937 0.57900865 0.32821874 0.15731701 0.32805043 0.57850724 0.15694218 0.82844675 0.32784276 0.15761927 0.32751995 0.82970815 0.15710616 0.07793123 0.07846011 0.15779112 0.07850829 0.82769909 0.15811979 0.82835557 0.07829638 0.15796282 0.41281852 0.40979469 0.23551917 0.41175822 0.16076871 0.23684852 0.16073796 0.40968163 0.23525888 0.66173842 0.16119354 0.23708187 0.16152344 0.66054547 0.23607372 0.91090439 0.91164299 0.23716524 0.90929968 0.66209667 0.23544500 0.66098337 0.91183516 0.23692949 0.16128077 0.16072100 0.23684213 0.91069232 0.41123292 0.23660632 0.91126134 0.16129945 0.23709470 0.66189062 0.41118041 0.23688963 0.41136058 0.91170244 0.23670248 0.41200119 0.66288403 0.23512883 0.16167347 0.91164993 0.23688653 0.66127913 0.66157637 0.23662597 0.57375971 0.36648504 0.33263503 0.46933287 0.55627701 0.30431826 0.24458423 0.50922221 0.33096081 0.10113854 0.64544162 0.33035406 0.40987651 0.55047559 0.33224168 0.15086213 0.55243548 0.31690563 0.59541672 0.34254793 0.36542986 0.34798039 0.45832335 0.39585867 0.46322474 0.48184940 0.38668144 position of ions in cartesian coordinates (Angst): 11.00182777 6.36557880 0.01918621 9.61861054 8.76662460 0.01666824 8.23224460 6.36657025 0.01820279 6.84456972 8.76684265 0.02624304 12.38713560 3.96439310 0.02038579 11.00367692 1.56240106 0.03060178 9.61772184 3.96430054 0.02140262 2.68841514 1.56517389 0.01939539 15.16042697 8.76629239 0.03194807 13.77231535 6.36726012 0.01663222 12.38737494 8.76603507 0.02387992 5.45925604 6.36624774 0.01578911 8.23094990 1.56277370 0.02633194 6.84667653 3.96382315 0.01975332 5.45990348 1.56295190 0.02407690 4.07330885 3.96419108 0.01447565 12.38762157 7.16062018 2.31648335 11.00268928 4.75732166 2.31648102 9.61759488 7.16393031 2.31317805 13.77419281 4.75992445 2.30694021 11.00296061 9.56083123 2.32279818 4.07547114 2.36073520 2.31553914 8.23370173 9.56473886 2.31432998 12.39232283 2.35735949 2.32122819 8.23094561 4.76065493 2.31208452 6.84353715 7.16075988 2.31477361 5.45851167 4.75943765 2.30633882 15.16069118 7.15867577 2.31743743 9.61894761 2.35580692 2.32150709 13.77355174 9.56019897 2.32628563 6.84510625 2.35871455 2.31959922 16.54716178 9.55390612 2.33489967 5.46025016 3.15159031 4.56818184 4.06910247 5.55256391 4.55470094 2.68214926 3.15182132 4.57073294 12.38324941 5.55036650 4.56628211 6.84631633 0.75612943 4.58451889 11.00195154 7.95611956 4.57846901 4.07200599 0.75712367 4.57954424 13.77318893 7.96088951 4.57644203 9.61900442 5.55261144 4.56673039 8.23887419 3.15140414 4.57043864 6.84398734 5.55455825 4.55954892 11.00228495 3.14779415 4.57922002 8.23062540 7.96647290 4.56431294 1.29895529 0.75333759 4.58421268 5.45872120 7.94718283 4.59376133 9.61792641 0.75176553 4.58920097 6.84855316 3.93465858 6.84240003 5.45633489 1.54362660 6.88102086 4.05313474 3.93357303 6.83483798 8.23019510 1.54770562 6.88780024 5.45249419 6.34225129 6.85851105 15.15275129 8.75317323 6.89022234 13.75161273 6.35714519 6.84024521 12.38296751 8.75501836 6.88337323 2.67905226 1.54316851 6.88083521 12.37640237 3.94846780 6.87398436 10.99721758 1.54872252 6.88817298 9.61767200 3.94796362 6.88221520 9.61468916 8.75374405 6.87677804 8.24247936 6.36470506 6.83105971 6.84614234 8.75323987 6.88212514 10.99894972 6.35214951 6.87455524 8.39280701 3.51881940 9.66385004 8.28713931 5.34111389 8.84117956 5.53452799 4.88931552 9.61520991 4.69928549 6.19723112 9.59758236 7.59579279 5.28541134 9.65242227 4.73499111 5.30422930 9.20687302 8.50022194 3.28898637 10.61661896 6.39871552 4.40060827 11.50064929 7.80683343 4.62649449 11.23402862 -------------------------------------------------------------------------------------------------------- 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 4613 (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) : 0.4227251E+04 (-0.2538639E+05) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem Tr[quadrupol] -14358.010784 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006167 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65849065 Ewald energy TEWEN = 353839.02277826 -Hartree energ DENC = -404328.42784946 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.88809639 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00090828 eigenvalues EBANDS = 2475.30799992 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4227.25116450 eV energy without entropy = 4227.25207278 energy(sigma->0) = 4227.25146726 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11016 total energy-change (2. order) :-0.4330866E+04 (-0.3928418E+04) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem Tr[quadrupol] -14358.010784 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006167 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65849065 Ewald energy TEWEN = 353839.02277826 -Hartree energ DENC = -404328.42784946 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.88809639 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00289365 eigenvalues EBANDS = -1855.56137507 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -103.61440856 eV energy without entropy = -103.61730221 energy(sigma->0) = -103.61537311 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10240 total energy-change (2. order) :-0.3227339E+03 (-0.3022843E+03) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem Tr[quadrupol] -14358.010784 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006167 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65849065 Ewald energy TEWEN = 353839.02277826 -Hartree energ DENC = -404328.42784946 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.88809639 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00720686 eigenvalues EBANDS = -2178.29961203 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.34833232 eV energy without entropy = -426.35553917 energy(sigma->0) = -426.35073460 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10840 total energy-change (2. order) :-0.8503842E+01 (-0.8400348E+01) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem Tr[quadrupol] -14358.010784 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006167 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65849065 Ewald energy TEWEN = 353839.02277826 -Hartree energ DENC = -404328.42784946 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.88809639 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00995221 eigenvalues EBANDS = -2186.80619904 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.85217398 eV energy without entropy = -434.86212618 energy(sigma->0) = -434.85549138 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11272 total energy-change (2. order) :-0.3008318E+00 (-0.2999314E+00) number of electron 674.0000009 magnetization 69.7821815 augmentation part 188.6918244 magnetization 54.6597732 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem Tr[quadrupol] -14358.010784 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006167 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99092E+01 rms(broyden)= 0.99088E+01 rms(prec ) = 0.99778E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65849065 Ewald energy TEWEN = 353839.02277826 -Hartree energ DENC = -404328.42784946 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.88809639 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00999689 eigenvalues EBANDS = -2187.10707556 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.15300580 eV energy without entropy = -435.16300270 energy(sigma->0) = -435.15633810 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9680 total energy-change (2. order) : 0.5734064E+02 (-0.1149748E+02) number of electron 674.0000010 magnetization 66.5590866 augmentation part 198.5401981 magnetization 47.9615881 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.149936 electrons x Angstroem Tr[quadrupol] -14348.726294 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000658 eV added-field ion interaction 1.284840 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68018E+01 rms(broyden)= 0.68017E+01 rms(prec ) = 0.70193E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0509 1.0509 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.93650608 Ewald energy TEWEN = 353839.02277826 -Hartree energ DENC = -403597.22749133 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 378.35361921 PAW double counting = 52033.51662612 -50324.69840193 entropy T*S EENTRO = 0.00144411 eigenvalues EBANDS = -2780.66808002 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.81236619 eV energy without entropy = -377.81381030 energy(sigma->0) = -377.81284756 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10093 total energy-change (2. order) :-0.1495910E+03 (-0.1842628E+02) number of electron 674.0000010 magnetization 63.7525754 augmentation part 193.3842564 magnetization 52.1883656 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -2.355080 electrons x Angstroem Tr[quadrupol] -14369.403586 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.162263 eV added-field ion interaction -41.261405 eV (added to PSCEN) Broyden mixing: rms(total) = 0.95419E+01 rms(broyden)= 0.95416E+01 rms(prec ) = 0.11124E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8522 1.3759 0.3284 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1312.22865516 Ewald energy TEWEN = 353839.02277826 -Hartree energ DENC = -404375.03127223 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.50398241 PAW double counting = 57010.73559562 -55346.73467766 entropy T*S EENTRO = -0.01665600 eigenvalues EBANDS = -2051.06240860 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -527.40336972 eV energy without entropy = -527.38671372 energy(sigma->0) = -527.39781772 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10157 total energy-change (2. order) : 0.7126983E+02 (-0.8526777E+01) number of electron 674.0000010 magnetization 62.3397505 augmentation part 199.3620763 magnetization 49.0415065 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 2.403305 electrons x Angstroem Tr[quadrupol] -14363.210665 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.168977 eV added-field ion interaction 70.788669 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69562E+01 rms(broyden)= 0.69556E+01 rms(prec ) = 0.87848E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7867 1.6437 0.4799 0.2364 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1424.27201556 Ewald energy TEWEN = 353839.02277826 -Hartree energ DENC = -403861.23277566 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.98160391 PAW double counting = 60006.48900733 -58376.05247913 entropy T*S EENTRO = -0.01066999 eigenvalues EBANDS = -2576.55364907 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -456.13353546 eV energy without entropy = -456.12286548 energy(sigma->0) = -456.12997880 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10169 total energy-change (2. order) : 0.1472227E+02 (-0.4232062E+01) number of electron 674.0000010 magnetization 60.2256738 augmentation part 200.4775270 magnetization 49.3138980 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -2.030140 electrons x Angstroem Tr[quadrupol] -14351.803134 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.120576 eV added-field ion interaction -53.739995 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64911E+01 rms(broyden)= 0.64905E+01 rms(prec ) = 0.90586E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7898 2.0152 0.7138 0.3019 0.1281 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1299.79175288 Ewald energy TEWEN = 353839.02277826 -Hartree energ DENC = -403666.74634318 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.44604860 PAW double counting = 60922.18897758 -59301.28184073 entropy T*S EENTRO = -0.00376549 eigenvalues EBANDS = -2622.77950213 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -441.41126088 eV energy without entropy = -441.40749540 energy(sigma->0) = -441.41000572 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10411 total energy-change (2. order) : 0.4471456E+02 (-0.4357752E+01) number of electron 674.0000010 magnetization 58.0282638 augmentation part 201.1620947 magnetization 40.3010468 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 1.075366 electrons x Angstroem Tr[quadrupol] -14365.121416 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.033832 eV added-field ion interaction 34.883106 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44207E+01 rms(broyden)= 0.44203E+01 rms(prec ) = 0.52957E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7495 2.2344 0.7822 0.3626 0.2611 0.1073 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1388.50159842 Ewald energy TEWEN = 353839.02277826 -Hartree energ DENC = -403903.74924499 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.82330433 PAW double counting = 61792.35697135 -60178.59152262 entropy T*S EENTRO = 0.00721343 eigenvalues EBANDS = -2423.01842861 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.69669713 eV energy without entropy = -396.70391055 energy(sigma->0) = -396.69910160 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9625 total energy-change (2. order) : 0.1899238E+02 (-0.7780812E+00) number of electron 674.0000010 magnetization 57.0235173 augmentation part 200.9220609 magnetization 41.7986568 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.158703 electrons x Angstroem Tr[quadrupol] -14364.762393 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000737 eV added-field ion interaction 4.201041 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27882E+01 rms(broyden)= 0.27881E+01 rms(prec ) = 0.31678E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7086 1.9646 0.8038 0.8038 0.2845 0.2845 0.1105 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.85262787 Ewald energy TEWEN = 353839.02277826 -Hartree energ DENC = -403967.94889920 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.45300581 PAW double counting = 62373.45683353 -60763.01167098 entropy T*S EENTRO = 0.01190497 eigenvalues EBANDS = -2306.49152724 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.70431367 eV energy without entropy = -377.71621864 energy(sigma->0) = -377.70828199 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10153 total energy-change (2. order) : 0.2754604E+01 (-0.5164646E+00) number of electron 674.0000010 magnetization 55.9957610 augmentation part 201.0098539 magnetization 40.6890794 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.126157 electrons x Angstroem Tr[quadrupol] -14362.217925 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000466 eV added-field ion interaction 1.081076 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21822E+01 rms(broyden)= 0.21821E+01 rms(prec ) = 0.25480E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6671 1.8758 0.8848 0.8848 0.3834 0.2654 0.2654 0.1099 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.73293375 Ewald energy TEWEN = 353839.02277826 -Hartree energ DENC = -403924.21345411 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.87138000 PAW double counting = 61792.70147537 -60174.11806522 entropy T*S EENTRO = -0.01008703 eigenvalues EBANDS = -2353.88730388 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.94970954 eV energy without entropy = -374.93962252 energy(sigma->0) = -374.94634720 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10199 total energy-change (2. order) : 0.2899490E+00 (-0.2403510E+00) number of electron 674.0000010 magnetization 54.7321267 augmentation part 200.8541842 magnetization 38.6683789 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.027099 electrons x Angstroem Tr[quadrupol] -14361.530321 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000021 eV added-field ion interaction -0.313070 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13722E+01 rms(broyden)= 0.13721E+01 rms(prec ) = 0.14497E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6590 1.9523 0.9193 0.9193 0.6139 0.2760 0.2760 0.1100 0.2054 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.33923219 Ewald energy TEWEN = 353839.02277826 -Hartree energ DENC = -403911.61100552 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.90825330 PAW double counting = 61703.29169144 -60082.74693878 entropy T*S EENTRO = -0.00134167 eigenvalues EBANDS = -2364.81306306 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.65976053 eV energy without entropy = -374.65841886 energy(sigma->0) = -374.65931330 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10200 total energy-change (2. order) :-0.2554509E+01 (-0.1127283E+00) number of electron 674.0000010 magnetization 53.2750978 augmentation part 200.8452457 magnetization 37.1791158 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.225309 electrons x Angstroem Tr[quadrupol] -14361.370470 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001485 eV added-field ion interaction -3.275209 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11770E+01 rms(broyden)= 0.11769E+01 rms(prec ) = 0.12745E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6368 1.9906 0.9616 0.9616 0.6019 0.1100 0.3110 0.3110 0.2418 0.2418 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.37562920 Ewald energy TEWEN = 353839.02277826 -Hartree energ DENC = -403916.16117576 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.50978713 PAW double counting = 61831.50440954 -60211.81992915 entropy T*S EENTRO = -0.01588062 eigenvalues EBANDS = -2356.58052098 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.21426906 eV energy without entropy = -377.19838844 energy(sigma->0) = -377.20897552 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10402 total energy-change (2. order) :-0.4364602E+01 (-0.9915497E-01) number of electron 674.0000010 magnetization 50.6851643 augmentation part 200.7716518 magnetization 34.4054402 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.249835 electrons x Angstroem Tr[quadrupol] -14361.611326 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001826 eV added-field ion interaction -3.631733 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11332E+01 rms(broyden)= 0.11331E+01 rms(prec ) = 0.12773E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6744 2.0150 1.0974 1.0974 0.6415 0.6415 0.3895 0.2734 0.2734 0.1100 0.2044 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.01876425 Ewald energy TEWEN = 353839.02277826 -Hartree energ DENC = -403930.84298082 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.73133254 PAW double counting = 61887.13187223 -60267.43767678 entropy T*S EENTRO = -0.00001394 eigenvalues EBANDS = -2343.15358015 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.57887111 eV energy without entropy = -381.57885716 energy(sigma->0) = -381.57886646 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11619 total energy-change (2. order) :-0.6230562E+01 (-0.2610016E+00) number of electron 674.0000010 magnetization 47.7704923 augmentation part 200.4619329 magnetization 32.2429633 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.055108 electrons x Angstroem Tr[quadrupol] -14362.388807 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000089 eV added-field ion interaction -0.801079 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10131E+01 rms(broyden)= 0.10131E+01 rms(prec ) = 0.10653E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7285 2.0577 1.3857 1.3857 0.9421 0.5682 0.5682 0.1100 0.2793 0.2793 0.2313 0.2059 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.85115591 Ewald energy TEWEN = 353839.02277826 -Hartree energ DENC = -403964.23084429 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.06923574 PAW double counting = 61857.16010337 -60236.12492256 entropy T*S EENTRO = 0.00105141 eigenvalues EBANDS = -2316.50862473 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.80943357 eV energy without entropy = -387.81048498 energy(sigma->0) = -387.80978404 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11243 total energy-change (2. order) :-0.5130863E+01 (-0.1539768E+00) number of electron 674.0000010 magnetization 46.1325656 augmentation part 200.2531667 magnetization 31.2845720 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.078142 electrons x Angstroem Tr[quadrupol] -14362.876232 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000179 eV added-field ion interaction 1.602211 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87899E+00 rms(broyden)= 0.87896E+00 rms(prec ) = 0.94392E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7125 2.0730 1.4270 1.4270 1.0142 0.5232 0.5232 0.4562 0.1100 0.2764 0.2764 0.2401 0.2028 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.25435594 Ewald energy TEWEN = 353839.02277826 -Hartree energ DENC = -403986.86329616 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.95859833 PAW double counting = 61806.28205731 -60184.01261488 entropy T*S EENTRO = -0.00266895 eigenvalues EBANDS = -2299.53014010 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -392.94029694 eV energy without entropy = -392.93762799 energy(sigma->0) = -392.93940729 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10265 total energy-change (2. order) :-0.1151150E+01 (-0.3879720E-01) number of electron 674.0000010 magnetization 43.5491348 augmentation part 200.2015180 magnetization 29.0027054 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.038669 electrons x Angstroem Tr[quadrupol] -14362.800705 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000044 eV added-field ion interaction 0.677482 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74204E+00 rms(broyden)= 0.74203E+00 rms(prec ) = 0.77580E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7284 1.9819 1.9819 1.0628 1.0628 0.7168 0.7168 0.5679 0.1100 0.2770 0.2770 0.2850 0.2274 0.2017 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.32976204 Ewald energy TEWEN = 353839.02277826 -Hartree energ DENC = -403989.03020785 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.45518840 PAW double counting = 61768.41752116 -60145.55989959 entropy T*S EENTRO = -0.00293013 eigenvalues EBANDS = -2297.67429235 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.09144674 eV energy without entropy = -394.08851661 energy(sigma->0) = -394.09047003 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11279 total energy-change (2. order) :-0.2870027E+01 (-0.7273231E-01) number of electron 674.0000010 magnetization 41.6761476 augmentation part 200.1758755 magnetization 27.9214316 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.013870 electrons x Angstroem Tr[quadrupol] -14362.617498 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000006 eV added-field ion interaction -0.201616 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66413E+00 rms(broyden)= 0.66412E+00 rms(prec ) = 0.70642E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7263 2.1652 2.1652 0.9711 0.9711 0.8139 0.8139 0.5355 0.3865 0.1100 0.2793 0.2793 0.2508 0.2033 0.2227 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.45070174 Ewald energy TEWEN = 353839.02277826 -Hartree energ DENC = -403986.95587083 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.71168379 PAW double counting = 61671.82964388 -60047.71695153 entropy T*S EENTRO = -0.00430813 eigenvalues EBANDS = -2301.24978425 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.96147374 eV energy without entropy = -396.95716561 energy(sigma->0) = -396.96003769 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11065 total energy-change (2. order) :-0.2094271E+01 (-0.4109488E-01) number of electron 674.0000010 magnetization 40.9774594 augmentation part 200.1554704 magnetization 27.9361800 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.034469 electrons x Angstroem Tr[quadrupol] -14362.685499 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000035 eV added-field ion interaction -1.323787 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59572E+00 rms(broyden)= 0.59572E+00 rms(prec ) = 0.62245E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7005 2.1628 2.1628 0.9874 0.9874 0.8508 0.8508 0.4589 0.4589 0.1100 0.2832 0.2832 0.2499 0.2499 0.2146 0.1975 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.32850129 Ewald energy TEWEN = 353839.02277826 -Hartree energ DENC = -403987.73503642 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.21496608 PAW double counting = 61622.01982207 -59997.27048250 entropy T*S EENTRO = -0.01437577 eigenvalues EBANDS = -2300.57255114 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.05574481 eV energy without entropy = -399.04136904 energy(sigma->0) = -399.05095289 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10445 total energy-change (2. order) :-0.6971584E+00 (-0.7205905E-02) number of electron 674.0000010 magnetization 38.4500071 augmentation part 200.1515498 magnetization 25.7272380 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.039462 electrons x Angstroem Tr[quadrupol] -14362.767134 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000046 eV added-field ion interaction -1.986535 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57318E+00 rms(broyden)= 0.57317E+00 rms(prec ) = 0.59193E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7552 2.2457 2.2457 1.1468 1.1468 1.0014 1.0014 0.5429 0.5429 0.5636 0.1100 0.2779 0.2779 0.3147 0.2474 0.2028 0.2161 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.66574261 Ewald energy TEWEN = 353839.02277826 -Hartree energ DENC = -403988.56307233 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.62912304 PAW double counting = 61622.16800270 -59997.44730945 entropy T*S EENTRO = -0.01867303 eigenvalues EBANDS = -2299.16012834 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.75290322 eV energy without entropy = -399.73423019 energy(sigma->0) = -399.74667888 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12111 total energy-change (2. order) :-0.2073171E+01 (-0.4612807E-01) number of electron 674.0000010 magnetization 33.5401428 augmentation part 200.1354209 magnetization 21.9200962 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.041740 electrons x Angstroem Tr[quadrupol] -14363.123836 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000051 eV added-field ion interaction -2.350259 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55343E+00 rms(broyden)= 0.55343E+00 rms(prec ) = 0.56969E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8144 3.3071 2.0200 1.3990 1.3990 0.9539 0.9539 0.6642 0.6058 0.6058 0.1100 0.3481 0.2785 0.2785 0.2640 0.2408 0.2020 0.2140 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.30201354 Ewald energy TEWEN = 353839.02277826 -Hartree energ DENC = -403992.62679277 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.97831678 PAW double counting = 61633.17515233 -60008.76432118 entropy T*S EENTRO = -0.02092617 eigenvalues EBANDS = -2294.84292832 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.82607423 eV energy without entropy = -401.80514806 energy(sigma->0) = -401.81909884 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13833 total energy-change (2. order) :-0.3620960E+01 (-0.1403117E+00) number of electron 674.0000010 magnetization 28.1225377 augmentation part 200.0848743 magnetization 18.3363788 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.047679 electrons x Angstroem Tr[quadrupol] -14363.494085 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000067 eV added-field ion interaction -2.400165 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53311E+00 rms(broyden)= 0.53309E+00 rms(prec ) = 0.56600E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8986 4.8539 2.0948 1.5019 1.5019 0.9086 0.9086 0.7407 0.6494 0.6494 0.4824 0.1100 0.2778 0.2778 0.3178 0.2544 0.2323 0.2030 0.2100 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.25209210 Ewald energy TEWEN = 353839.02277826 -Hartree energ DENC = -403993.74237872 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.14552314 PAW double counting = 61603.65731849 -59979.42193772 entropy T*S EENTRO = -0.01343927 eigenvalues EBANDS = -2294.29762349 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.44703389 eV energy without entropy = -405.43359462 energy(sigma->0) = -405.44255414 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14155 total energy-change (2. order) :-0.3736155E+01 (-0.1423293E+00) number of electron 674.0000010 magnetization 23.0358267 augmentation part 199.9949805 magnetization 15.4033781 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.069027 electrons x Angstroem Tr[quadrupol] -14363.637541 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000139 eV added-field ion interaction -3.268879 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61450E+00 rms(broyden)= 0.61448E+00 rms(prec ) = 0.66892E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9751 6.6981 2.0982 1.5702 1.5702 0.9441 0.9441 0.6629 0.6629 0.6855 0.5225 0.1100 0.3590 0.2784 0.2784 0.2774 0.2511 0.2160 0.2029 0.1953 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.38330515 Ewald energy TEWEN = 353839.02277826 -Hartree energ DENC = -403984.44694938 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.09810909 PAW double counting = 61524.97322867 -59900.58115360 entropy T*S EENTRO = -0.02356109 eigenvalues EBANDS = -2303.55957973 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.18318931 eV energy without entropy = -409.15962822 energy(sigma->0) = -409.17533561 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13544 total energy-change (2. order) :-0.2087784E+01 (-0.9096749E-01) number of electron 674.0000010 magnetization 21.5146815 augmentation part 199.9846220 magnetization 16.1224246 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.086075 electrons x Angstroem Tr[quadrupol] -14363.697588 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000217 eV added-field ion interaction -3.562599 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58080E+00 rms(broyden)= 0.58079E+00 rms(prec ) = 0.61864E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9513 7.0181 2.0876 1.5915 1.5915 0.9711 0.9711 0.6775 0.6775 0.6337 0.4197 0.4197 0.1100 0.2793 0.2793 0.2879 0.2561 0.2192 0.2042 0.1997 0.1309 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.08950758 Ewald energy TEWEN = 353839.02277826 -Hartree energ DENC = -403970.16217322 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.18462354 PAW double counting = 61464.46886886 -59840.27553662 entropy T*S EENTRO = -0.02923822 eigenvalues EBANDS = -2317.52043675 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.27097326 eV energy without entropy = -411.24173504 energy(sigma->0) = -411.26122718 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10719 total energy-change (2. order) :-0.8680929E+00 (-0.7447201E-02) number of electron 674.0000010 magnetization 22.7230659 augmentation part 199.9775084 magnetization 18.1596168 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.090759 electrons x Angstroem Tr[quadrupol] -14363.702606 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000241 eV added-field ion interaction -3.485670 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58711E+00 rms(broyden)= 0.58711E+00 rms(prec ) = 0.62135E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9339 6.9172 2.0907 1.5437 1.5437 0.9312 0.9312 0.5711 0.6452 0.6452 0.6644 0.5317 0.5317 0.1100 0.2784 0.2784 0.3108 0.2576 0.2368 0.2117 0.2026 0.1778 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.16641257 Ewald energy TEWEN = 353839.02277826 -Hartree energ DENC = -403964.58258783 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.29097854 PAW double counting = 61456.08511491 -59832.12106139 entropy T*S EENTRO = -0.02529756 eigenvalues EBANDS = -2322.92603696 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.13906615 eV energy without entropy = -412.11376859 energy(sigma->0) = -412.13063363 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10293 total energy-change (2. order) : 0.1484423E+00 (-0.3264780E-02) number of electron 674.0000010 magnetization 25.5084007 augmentation part 199.9870925 magnetization 20.1653393 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.083575 electrons x Angstroem Tr[quadrupol] -14363.775591 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000204 eV added-field ion interaction -2.960386 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54433E+00 rms(broyden)= 0.54432E+00 rms(prec ) = 0.57241E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9605 6.6897 1.8776 2.0613 1.5047 1.5047 0.9099 0.9099 0.6857 0.6857 0.6164 0.6164 0.6460 0.1100 0.3545 0.2780 0.2780 0.3131 0.2536 0.2415 0.2028 0.2118 0.1798 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.69173274 Ewald energy TEWEN = 353839.02277826 -Hartree energ DENC = -403969.91407419 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.46222730 PAW double counting = 61464.23955684 -59840.10412258 entropy T*S EENTRO = -0.03034074 eigenvalues EBANDS = -2318.30901482 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.99062388 eV energy without entropy = -411.96028315 energy(sigma->0) = -411.98051030 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11365 total energy-change (2. order) : 0.3708663E+00 (-0.8379591E-02) number of electron 674.0000010 magnetization 27.9068622 augmentation part 199.9862029 magnetization 20.9098651 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.079334 electrons x Angstroem Tr[quadrupol] -14363.870092 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000184 eV added-field ion interaction -2.810164 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50113E+00 rms(broyden)= 0.50112E+00 rms(prec ) = 0.52779E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9878 6.5799 3.1120 2.0349 1.4921 1.4921 0.9351 0.9351 0.7084 0.7084 0.6630 0.6630 0.6317 0.4170 0.1100 0.2781 0.2781 0.3223 0.2681 0.2585 0.2379 0.2115 0.2027 0.1793 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.84197488 Ewald energy TEWEN = 353839.02277826 -Hartree energ DENC = -403978.21998623 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.95739650 PAW double counting = 61500.60510810 -59876.56754771 entropy T*S EENTRO = -0.02464433 eigenvalues EBANDS = -2310.18547035 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.61975756 eV energy without entropy = -411.59511323 energy(sigma->0) = -411.61154278 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10762 total energy-change (2. order) : 0.5117409E-01 (-0.4966249E-02) number of electron 674.0000010 magnetization 33.0476033 augmentation part 199.9991833 magnetization 24.8357771 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.081265 electrons x Angstroem Tr[quadrupol] -14363.894406 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000193 eV added-field ion interaction -2.878581 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48907E+00 rms(broyden)= 0.48906E+00 rms(prec ) = 0.51466E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0693 6.4071 5.5651 1.9853 1.4797 1.4797 1.0759 1.0759 0.7725 0.7725 0.6552 0.6552 0.5672 0.5672 0.1100 0.3563 0.2782 0.2782 0.3062 0.2555 0.2401 0.2118 0.2027 0.1793 0.1857 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.77354929 Ewald energy TEWEN = 353839.02277826 -Hartree energ DENC = -403980.54223350 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.14835454 PAW double counting = 61534.03678652 -59910.34607969 entropy T*S EENTRO = -0.01475631 eigenvalues EBANDS = -2307.59761588 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.56858347 eV energy without entropy = -411.55382716 energy(sigma->0) = -411.56366470 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12763 total energy-change (2. order) : 0.2326895E+00 (-0.1627461E-01) number of electron 674.0000010 magnetization 32.0796278 augmentation part 200.0295181 magnetization 22.2072260 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.088191 electrons x Angstroem Tr[quadrupol] -14363.891321 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000228 eV added-field ion interaction -3.123905 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61536E+00 rms(broyden)= 0.61535E+00 rms(prec ) = 0.62999E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0084 6.5762 4.7525 1.9935 1.4711 1.4711 1.0703 1.0703 0.7790 0.7790 0.6578 0.6578 0.5736 0.5736 0.1818 0.1100 0.3536 0.2782 0.2782 0.3060 0.2552 0.2402 0.2118 0.2027 0.1792 0.1867 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.52819131 Ewald energy TEWEN = 353839.02277826 -Hartree energ DENC = -403978.48785610 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.74300032 PAW double counting = 61597.94326248 -59975.23553176 entropy T*S EENTRO = -0.00764229 eigenvalues EBANDS = -2308.79272951 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.33589398 eV energy without entropy = -411.32825169 energy(sigma->0) = -411.33334655 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10054 total energy-change (2. order) :-0.2656014E+00 (-0.7719561E-03) number of electron 674.0000010 magnetization 20.3103717 augmentation part 200.0268137 magnetization 10.6675379 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.085514 electrons x Angstroem Tr[quadrupol] -14363.870495 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000214 eV added-field ion interaction -3.029080 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58327E+00 rms(broyden)= 0.58327E+00 rms(prec ) = 0.59839E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0425 8.6521 2.0214 2.0214 2.0115 1.5157 1.5157 1.1648 1.1648 0.8054 0.8054 0.6584 0.6584 0.5888 0.5888 0.1100 0.3811 0.2781 0.2781 0.3182 0.2941 0.2538 0.2404 0.2117 0.2027 0.1792 0.1843 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.62302916 Ewald energy TEWEN = 353839.02277826 -Hartree energ DENC = -403976.93758037 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.42062406 PAW double counting = 61586.65651040 -59963.84118781 entropy T*S EENTRO = -0.00851557 eigenvalues EBANDS = -2310.48778680 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.60149534 eV energy without entropy = -411.59297977 energy(sigma->0) = -411.59865682 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16217 total energy-change (2. order) :-0.1107353E+01 (-0.7834818E-01) number of electron 674.0000010 magnetization 11.7413776 augmentation part 200.0694788 magnetization 6.7329801 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.055159 electrons x Angstroem Tr[quadrupol] -14363.159682 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000089 eV added-field ion interaction -1.953858 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52772E+00 rms(broyden)= 0.52768E+00 rms(prec ) = 0.53378E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2267 13.4599 2.2540 2.2540 2.0424 1.5227 1.5227 1.2887 1.2887 0.7776 0.7776 0.6635 0.6635 0.6218 0.6218 0.4960 0.1100 0.3465 0.2781 0.2781 0.3104 0.2697 0.2570 0.2398 0.2117 0.2027 0.1790 0.1838 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.69837595 Ewald energy TEWEN = 353839.02277826 -Hartree energ DENC = -403931.01350533 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.76242050 PAW double counting = 61451.93225418 -59829.08009041 entropy T*S EENTRO = -0.03131670 eigenvalues EBANDS = -2356.95039797 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.70884821 eV energy without entropy = -412.67753151 energy(sigma->0) = -412.69840931 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15543 total energy-change (2. order) :-0.1007417E+00 (-0.3079816E-01) number of electron 674.0000010 magnetization 5.6567191 augmentation part 200.0858190 magnetization 3.9874362 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.016837 electrons x Angstroem Tr[quadrupol] -14362.429228 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000008 eV added-field ion interaction -0.345226 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49535E+00 rms(broyden)= 0.49532E+00 rms(prec ) = 0.50097E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2976 16.3464 2.2453 2.2453 2.0710 1.5745 1.5745 1.2547 1.2547 0.7498 0.7498 0.6873 0.6873 0.6081 0.6081 0.5009 0.1100 0.3422 0.3422 0.2782 0.2782 0.3013 0.2631 0.2420 0.2420 0.2118 0.2028 0.1791 0.1834 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.30708926 Ewald energy TEWEN = 353839.02277826 -Hartree energ DENC = -403895.28871660 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.39886623 PAW double counting = 61379.85792156 -59757.21854912 entropy T*S EENTRO = 0.00809272 eigenvalues EBANDS = -2393.84770557 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.80958996 eV energy without entropy = -412.81768268 energy(sigma->0) = -412.81228753 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14023 total energy-change (2. order) :-0.9247156E+00 (-0.1223021E-01) number of electron 674.0000010 magnetization 5.6338333 augmentation part 200.1058546 magnetization 4.7353279 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.003380 electrons x Angstroem Tr[quadrupol] -14361.961600 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.079377 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28625E+00 rms(broyden)= 0.28624E+00 rms(prec ) = 0.29295E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2530 16.3216 2.2492 2.2492 2.0700 1.5731 1.5731 1.2540 1.2540 0.7476 0.7476 0.6873 0.6873 0.6048 0.6048 0.4998 0.1100 0.3377 0.3377 0.2782 0.2782 0.3002 0.2634 0.2399 0.2399 0.2118 0.2028 0.1791 0.1833 0.0525 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.57294648 Ewald energy TEWEN = 353839.02277826 -Hartree energ DENC = -403874.34811446 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.38022729 PAW double counting = 61340.93542867 -59718.26058920 entropy T*S EENTRO = 0.00960740 eigenvalues EBANDS = -2414.99722331 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.73430554 eV energy without entropy = -413.74391294 energy(sigma->0) = -413.73750801 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10394 total energy-change (2. order) :-0.2517258E+00 (-0.2406507E-03) number of electron 674.0000010 magnetization 6.0097258 augmentation part 200.1044362 magnetization 5.1320108 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.003620 electrons x Angstroem Tr[quadrupol] -14361.932330 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.085019 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27405E+00 rms(broyden)= 0.27405E+00 rms(prec ) = 0.28038E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2615 16.4969 2.3502 2.3502 2.0101 1.5751 1.5751 1.2723 1.2723 0.7289 0.7289 0.6238 0.6238 0.6732 0.6732 0.6254 0.6254 0.5015 0.1100 0.3469 0.2781 0.2781 0.3154 0.2933 0.2572 0.2410 0.2410 0.2118 0.2027 0.1791 0.1836 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.56730397 Ewald energy TEWEN = 353839.02277826 -Hartree energ DENC = -403873.24451786 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.12308806 PAW double counting = 61345.54167890 -59722.89270547 entropy T*S EENTRO = 0.00903104 eigenvalues EBANDS = -2416.06332153 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.98603131 eV energy without entropy = -413.99506235 energy(sigma->0) = -413.98904166 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11118 total energy-change (2. order) :-0.2298483E+00 (-0.7309718E-03) number of electron 674.0000010 magnetization 4.5814284 augmentation part 200.1140242 magnetization 3.6939255 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.001262 electrons x Angstroem Tr[quadrupol] -14361.797094 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.029651 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27331E+00 rms(broyden)= 0.27331E+00 rms(prec ) = 0.28340E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3341 18.7836 2.3630 2.3630 1.8920 1.8920 1.6656 1.2613 1.2613 0.9969 0.9969 0.7046 0.7046 0.6559 0.6559 0.6436 0.6436 0.5049 0.1100 0.3597 0.2781 0.2781 0.3289 0.3048 0.2583 0.2517 0.2405 0.2118 0.2027 0.1832 0.1791 0.1798 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.68197423 Ewald energy TEWEN = 353839.02277826 -Hartree energ DENC = -403867.93144207 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.84455287 PAW double counting = 61371.36771885 -59748.97470827 entropy T*S EENTRO = 0.00982529 eigenvalues EBANDS = -2421.18721203 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.21587956 eV energy without entropy = -414.22570485 energy(sigma->0) = -414.21915466 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14347 total energy-change (2. order) :-0.6291282E+00 (-0.4249163E-02) number of electron 674.0000010 magnetization 2.2860959 augmentation part 200.1691608 magnetization 1.7108002 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.033437 electrons x Angstroem Tr[quadrupol] -14361.065316 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000033 eV added-field ion interaction 0.585816 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15955E+00 rms(broyden)= 0.15955E+00 rms(prec ) = 0.16544E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3833 20.9389 2.1027 2.1027 2.1686 2.1686 1.5391 1.4095 1.4095 1.0223 1.0223 0.7210 0.7210 0.6369 0.6369 0.6462 0.6462 0.5661 0.4875 0.1100 0.3561 0.2781 0.2781 0.3108 0.2880 0.2535 0.2535 0.2401 0.2117 0.2027 0.1836 0.1791 0.1734 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.23810678 Ewald energy TEWEN = 353839.02277826 -Hartree energ DENC = -403838.72128408 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.93780478 PAW double counting = 61436.75631100 -59815.31096036 entropy T*S EENTRO = 0.00384724 eigenvalues EBANDS = -2449.72224470 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.84500777 eV energy without entropy = -414.84885501 energy(sigma->0) = -414.84629019 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13662 total energy-change (2. order) :-0.5223367E+00 (-0.2996233E-02) number of electron 674.0000010 magnetization 0.9033696 augmentation part 200.1976609 magnetization 0.7818165 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.048831 electrons x Angstroem Tr[quadrupol] -14360.468336 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000070 eV added-field ion interaction 0.418446 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98678E-01 rms(broyden)= 0.98674E-01 rms(prec ) = 0.10355E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3903 21.7023 2.2783 2.2783 2.0076 2.0076 1.5954 1.4694 1.4694 1.0587 1.0587 0.7856 0.7856 0.6542 0.6542 0.6816 0.6380 0.6380 0.4453 0.1100 0.3565 0.3565 0.2781 0.2781 0.3134 0.2851 0.2564 0.2408 0.2488 0.2118 0.2027 0.1836 0.1790 0.1716 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.07069994 Ewald energy TEWEN = 353839.02277826 -Hartree energ DENC = -403817.09393873 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.28661941 PAW double counting = 61444.16592140 -59822.98371485 entropy T*S EENTRO = -0.00136717 eigenvalues EBANDS = -2470.78497601 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.36734443 eV energy without entropy = -415.36597726 energy(sigma->0) = -415.36688871 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12788 total energy-change (2. order) :-0.5099523E+00 (-0.2200267E-02) number of electron 674.0000010 magnetization 1.0400368 augmentation part 200.2042287 magnetization 1.1845229 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.088899 electrons x Angstroem Tr[quadrupol] -14359.989887 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000231 eV added-field ion interaction 3.679470 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83672E-01 rms(broyden)= 0.83670E-01 rms(prec ) = 0.89764E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3848 21.7512 2.3765 2.3765 1.9996 1.9996 1.5175 1.5175 1.5163 1.1361 1.1361 0.8387 0.8387 0.6803 0.6803 0.7237 0.6235 0.6235 0.5539 0.5539 0.1100 0.3619 0.2781 0.2781 0.3357 0.3070 0.2780 0.2538 0.2405 0.2488 0.2118 0.2027 0.1836 0.1790 0.1715 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.33156252 Ewald energy TEWEN = 353839.02277826 -Hartree energ DENC = -403797.84126920 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.72881525 PAW double counting = 61440.67026287 -59819.41775613 entropy T*S EENTRO = -0.00074606 eigenvalues EBANDS = -2493.32157756 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.87729674 eV energy without entropy = -415.87655068 energy(sigma->0) = -415.87704805 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12357 total energy-change (2. order) :-0.3250664E+00 (-0.2026552E-02) number of electron 674.0000010 magnetization 1.0770395 augmentation part 200.2052128 magnetization 1.1752710 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.106139 electrons x Angstroem Tr[quadrupol] -14359.599586 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000330 eV added-field ion interaction 5.976411 eV (added to PSCEN) Broyden mixing: rms(total) = 0.81788E-01 rms(broyden)= 0.81787E-01 rms(prec ) = 0.90649E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3761 22.0125 2.5262 2.5262 1.9860 1.9860 1.4372 1.4372 1.4327 1.4327 0.9149 0.9149 0.9263 0.8084 0.7299 0.7299 0.6442 0.6442 0.5963 0.5152 0.1100 0.3677 0.3677 0.2781 0.2781 0.3098 0.2891 0.2727 0.2546 0.2407 0.2467 0.2118 0.2027 0.1836 0.1790 0.1715 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.62840494 Ewald energy TEWEN = 353839.02277826 -Hartree energ DENC = -403783.41662411 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.38506864 PAW double counting = 61448.00816110 -59826.70237529 entropy T*S EENTRO = -0.00102670 eigenvalues EBANDS = -2510.07738326 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.20236311 eV energy without entropy = -416.20133641 energy(sigma->0) = -416.20202088 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12227 total energy-change (2. order) :-0.7101098E-02 (-0.1769138E-02) number of electron 674.0000010 magnetization 0.9801262 augmentation part 200.2085103 magnetization 1.0411930 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.113760 electrons x Angstroem Tr[quadrupol] -14359.104774 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000379 eV added-field ion interaction 7.084377 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85564E-01 rms(broyden)= 0.85562E-01 rms(prec ) = 0.91757E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3676 22.3205 2.5171 2.5171 1.9906 1.9906 1.7180 1.7180 1.3817 1.3817 0.9646 0.9646 0.7483 0.7483 0.7913 0.7913 0.6451 0.6451 0.5243 0.5243 0.5235 0.1100 0.3674 0.2781 0.2781 0.3243 0.3057 0.2785 0.2545 0.2406 0.2489 0.2118 0.2027 0.1790 0.1836 0.1918 0.1715 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.73632189 Ewald energy TEWEN = 353839.02277826 -Hartree energ DENC = -403767.78002456 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.34493171 PAW double counting = 61454.09873934 -59832.75767172 entropy T*S EENTRO = -0.00146957 eigenvalues EBANDS = -2526.82370287 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.20946421 eV energy without entropy = -416.20799464 energy(sigma->0) = -416.20897435 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11422 total energy-change (2. order) : 0.4255696E-01 (-0.7853018E-03) number of electron 674.0000010 magnetization 0.6941246 augmentation part 200.2100468 magnetization 0.7493382 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.112895 electrons x Angstroem Tr[quadrupol] -14358.733779 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000373 eV added-field ion interaction 6.693650 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68688E-01 rms(broyden)= 0.68687E-01 rms(prec ) = 0.70882E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3652 22.6627 2.4281 2.3959 2.3959 1.9964 1.9964 1.5532 1.3682 1.3682 1.0051 1.0051 0.8765 0.7797 0.7797 0.7206 0.6566 0.6566 0.6000 0.6000 0.4981 0.1100 0.3887 0.3561 0.2781 0.2781 0.3147 0.3064 0.2763 0.2542 0.2406 0.2476 0.2118 0.2027 0.1836 0.1790 0.1718 0.1689 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.34560105 Ewald energy TEWEN = 353839.02277826 -Hartree energ DENC = -403757.31978369 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.36611583 PAW double counting = 61453.36541097 -59831.97264511 entropy T*S EENTRO = -0.00155063 eigenvalues EBANDS = -2536.92346725 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.16690725 eV energy without entropy = -416.16535662 energy(sigma->0) = -416.16639038 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11109 total energy-change (2. order) :-0.1242329E+00 (-0.5000534E-03) number of electron 674.0000010 magnetization 0.4277930 augmentation part 200.2070220 magnetization 0.4982251 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.111751 electrons x Angstroem Tr[quadrupol] -14358.502366 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000365 eV added-field ion interaction 6.625810 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54584E-01 rms(broyden)= 0.54583E-01 rms(prec ) = 0.57789E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3765 22.9229 2.9551 2.5127 2.5127 2.0229 2.0229 1.4225 1.4225 1.4176 1.0947 1.0947 0.8241 0.8241 0.8154 0.6873 0.6873 0.6366 0.6366 0.6072 0.5918 0.4961 0.1100 0.3660 0.2781 0.2781 0.3400 0.3087 0.2911 0.2704 0.2541 0.2405 0.2479 0.2118 0.2027 0.1836 0.1790 0.1716 0.1671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.27776852 Ewald energy TEWEN = 353839.02277826 -Hartree energ DENC = -403750.33814048 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.24826177 PAW double counting = 61439.40190435 -59817.83361387 entropy T*S EENTRO = -0.00093467 eigenvalues EBANDS = -2544.01979738 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.29114019 eV energy without entropy = -416.29020552 energy(sigma->0) = -416.29082863 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11912 total energy-change (2. order) :-0.1216660E+00 (-0.8419081E-03) number of electron 674.0000010 magnetization 0.3148554 augmentation part 200.2046731 magnetization 0.3952096 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.105163 electrons x Angstroem Tr[quadrupol] -14358.136106 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000324 eV added-field ion interaction 6.235217 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51152E-01 rms(broyden)= 0.51151E-01 rms(prec ) = 0.54854E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3832 23.0289 3.9232 2.3331 2.3331 2.0301 2.0301 1.4675 1.4675 1.5399 1.1944 1.1944 0.8524 0.8524 0.7249 0.7249 0.7631 0.6512 0.6512 0.6140 0.6140 0.4852 0.4107 0.1100 0.3583 0.2781 0.2781 0.3271 0.3040 0.2809 0.2631 0.2552 0.2406 0.2480 0.2118 0.2027 0.1836 0.1790 0.1716 0.1667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.88721664 Ewald energy TEWEN = 353839.02277826 -Hartree energ DENC = -403739.81633225 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.12421019 PAW double counting = 61430.72227366 -59808.99892873 entropy T*S EENTRO = -0.00043355 eigenvalues EBANDS = -2554.30422371 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.41280617 eV energy without entropy = -416.41237262 energy(sigma->0) = -416.41266165 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12317 total energy-change (2. order) :-0.9106704E-01 (-0.1035194E-02) number of electron 674.0000010 magnetization 0.2822897 augmentation part 200.2041187 magnetization 0.3428273 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.089639 electrons x Angstroem Tr[quadrupol] -14357.638829 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000235 eV added-field ion interaction 4.779897 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39604E-01 rms(broyden)= 0.39604E-01 rms(prec ) = 0.44449E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4135 23.0963 5.4546 2.2752 2.2752 2.0083 2.0083 1.9154 1.3937 1.3937 1.2608 1.2608 0.9457 0.9457 0.7754 0.7754 0.6704 0.6704 0.7243 0.6309 0.6309 0.5455 0.4991 0.1100 0.3595 0.3563 0.2781 0.2781 0.3095 0.3024 0.2792 0.2027 0.2118 0.2406 0.2544 0.2479 0.2515 0.1836 0.1790 0.1716 0.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.43198493 Ewald energy TEWEN = 353839.02277826 -Hartree energ DENC = -403726.44895514 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.01023692 PAW double counting = 61433.20039075 -59811.41558254 entropy T*S EENTRO = -0.00043220 eigenvalues EBANDS = -2566.25492751 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.50387321 eV energy without entropy = -416.50344101 energy(sigma->0) = -416.50372914 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12022 total energy-change (2. order) :-0.1103587E+00 (-0.7063147E-03) number of electron 674.0000010 magnetization 0.1928930 augmentation part 200.2029065 magnetization 0.2145659 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.076589 electrons x Angstroem Tr[quadrupol] -14357.308510 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000172 eV added-field ion interaction 3.855520 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30263E-01 rms(broyden)= 0.30262E-01 rms(prec ) = 0.35128E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4366 23.2056 6.8150 2.4607 2.4607 2.0018 2.0018 2.0608 1.3895 1.3895 1.1808 1.1808 1.0101 1.0101 0.7921 0.7921 0.6813 0.6813 0.6921 0.6342 0.6342 0.5311 0.5311 0.1100 0.3798 0.3798 0.3447 0.2781 0.2781 0.3065 0.3065 0.2756 0.2027 0.2118 0.2406 0.2532 0.2503 0.2454 0.1836 0.1790 0.1716 0.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.50767153 Ewald energy TEWEN = 353839.02277826 -Hartree energ DENC = -403717.12517956 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.87602395 PAW double counting = 61436.38134073 -59814.58140457 entropy T*S EENTRO = -0.00046419 eigenvalues EBANDS = -2574.64563137 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.61423192 eV energy without entropy = -416.61376772 energy(sigma->0) = -416.61407719 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11277 total energy-change (2. order) :-0.8618470E-01 (-0.2996346E-03) number of electron 674.0000010 magnetization 0.0788633 augmentation part 200.2027963 magnetization 0.0878763 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.066839 electrons x Angstroem Tr[quadrupol] -14357.148148 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000131 eV added-field ion interaction 3.165258 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19878E-01 rms(broyden)= 0.19877E-01 rms(prec ) = 0.22793E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4633 23.2614 8.0567 2.5820 2.5820 2.0012 2.0012 2.0396 1.3991 1.3991 1.2731 1.2731 1.0391 1.0391 0.8030 0.8030 0.7269 0.7269 0.6585 0.6585 0.6760 0.6285 0.6285 0.4791 0.1100 0.3941 0.3592 0.2781 0.2781 0.3264 0.3044 0.2958 0.2733 0.2027 0.2118 0.2542 0.2406 0.2485 0.2445 0.1836 0.1790 0.1716 0.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.81745095 Ewald energy TEWEN = 353839.02277826 -Hartree energ DENC = -403712.71235009 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.77150591 PAW double counting = 61439.23425906 -59817.46279643 entropy T*S EENTRO = -0.00071364 eigenvalues EBANDS = -2578.32118395 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.70041662 eV energy without entropy = -416.69970298 energy(sigma->0) = -416.70017874 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10707 total energy-change (2. order) :-0.6677267E-01 (-0.9301436E-04) number of electron 674.0000010 magnetization -0.0127181 augmentation part 200.2035163 magnetization 0.0032244 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.056334 electrons x Angstroem Tr[quadrupol] -14357.107131 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000093 eV added-field ion interaction 2.499723 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18363E-01 rms(broyden)= 0.18362E-01 rms(prec ) = 0.23186E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4810 23.2700 9.2458 2.6750 2.6750 2.0030 2.0030 1.8163 1.6519 1.4087 1.4087 1.3085 1.0619 1.0619 0.7967 0.7967 0.7790 0.7790 0.6756 0.6756 0.6618 0.6490 0.6490 0.4861 0.4560 0.1100 0.3625 0.3625 0.2781 0.2781 0.3226 0.2994 0.2994 0.2733 0.2027 0.2118 0.2539 0.2489 0.2406 0.2438 0.1836 0.1790 0.1716 0.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.15195346 Ewald energy TEWEN = 353839.02277826 -Hartree energ DENC = -403712.22130389 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.69933534 PAW double counting = 61442.52740315 -59820.81226414 entropy T*S EENTRO = -0.00107596 eigenvalues EBANDS = -2578.08464881 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.76718928 eV energy without entropy = -416.76611332 energy(sigma->0) = -416.76683063 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10797 total energy-change (2. order) :-0.6698594E-01 (-0.6769195E-04) number of electron 674.0000010 magnetization -0.0583444 augmentation part 200.2042855 magnetization -0.0383496 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.045541 electrons x Angstroem Tr[quadrupol] -14357.096505 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000061 eV added-field ion interaction 1.884889 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13750E-01 rms(broyden)= 0.13750E-01 rms(prec ) = 0.17079E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4985 23.2317 10.5558 2.6615 2.6615 2.0038 2.0038 2.0035 2.0035 1.4079 1.4079 1.1738 1.0723 1.0723 0.7973 0.7973 0.8395 0.8395 0.6861 0.6861 0.6587 0.6587 0.6132 0.6132 0.4839 0.1100 0.3767 0.3667 0.2781 0.2781 0.3306 0.3040 0.3040 0.2816 0.2027 0.2118 0.2686 0.2542 0.2406 0.2487 0.2440 0.1836 0.1790 0.1716 0.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.53715144 Ewald energy TEWEN = 353839.02277826 -Hartree energ DENC = -403712.59343452 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.63573248 PAW double counting = 61443.65769855 -59821.96868019 entropy T*S EENTRO = -0.00114179 eigenvalues EBANDS = -2577.07491277 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.83417523 eV energy without entropy = -416.83303344 energy(sigma->0) = -416.83379463 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10718 total energy-change (2. order) :-0.3013053E-01 (-0.3702432E-04) number of electron 674.0000010 magnetization -0.0578796 augmentation part 200.2047986 magnetization -0.0372864 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.037860 electrons x Angstroem Tr[quadrupol] -14357.104312 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000042 eV added-field ion interaction 1.454027 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83002E-02 rms(broyden)= 0.82996E-02 rms(prec ) = 0.87045E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5305 23.1761 11.1878 2.6977 1.7393 1.7393 1.9091 1.9091 1.5376 1.5376 1.5319 0.9566 0.9566 0.7986 0.7986 0.6547 0.6274 0.6274 0.5440 0.5440 0.5231 0.4303 0.3824 0.3540 0.3405 0.3092 0.3092 0.3035 0.1627 0.1699 0.1699 0.1794 0.1837 0.2006 0.2117 0.2731 0.2554 0.2422 0.2439 0.2504 0.2504 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.10630865 Ewald energy TEWEN = 353839.02277826 -Hartree energ DENC = -403713.24413039 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.61214494 PAW double counting = 61442.93996005 -59821.24945574 entropy T*S EENTRO = -0.00107958 eigenvalues EBANDS = -2576.00146527 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.86430575 eV energy without entropy = -416.86322618 energy(sigma->0) = -416.86394590 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9771 total energy-change (2. order) :-0.5143439E-02 (-0.1222782E-04) number of electron 674.0000010 magnetization -0.0321592 augmentation part 200.2050066 magnetization -0.0113988 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.034959 electrons x Angstroem Tr[quadrupol] -14357.115561 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000036 eV added-field ion interaction 1.342637 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70413E-02 rms(broyden)= 0.70411E-02 rms(prec ) = 0.74824E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5126 23.1599 11.4108 2.6862 1.7495 1.7495 1.8889 1.8889 1.5295 1.5295 1.4386 0.9677 0.9677 0.7948 0.7948 0.8465 0.6169 0.6169 0.6166 0.5612 0.5612 0.4828 0.3759 0.3759 0.3569 0.3319 0.3119 0.3119 0.3041 0.1631 0.1701 0.1701 0.1794 0.1837 0.2002 0.2115 0.2737 0.2432 0.2432 0.2485 0.2513 0.2513 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.99492495 Ewald energy TEWEN = 353839.02277826 -Hartree energ DENC = -403713.78198677 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.61223527 PAW double counting = 61442.96249462 -59821.27775879 entropy T*S EENTRO = -0.00102901 eigenvalues EBANDS = -2575.35174104 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.86944919 eV energy without entropy = -416.86842019 energy(sigma->0) = -416.86910619 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8515 total energy-change (2. order) :-0.1629932E-02 (-0.6380947E-05) number of electron 674.0000010 magnetization -0.0058399 augmentation part 200.2051648 magnetization 0.0102229 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.031137 electrons x Angstroem Tr[quadrupol] -14357.133477 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000028 eV added-field ion interaction 1.195854 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45951E-02 rms(broyden)= 0.45949E-02 rms(prec ) = 0.50974E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5094 23.0595 11.7350 2.6911 1.7277 1.7277 2.2125 1.6755 1.6755 1.4798 1.4798 1.2938 0.9564 0.9564 0.8008 0.8008 0.6206 0.6206 0.6068 0.6068 0.5484 0.5484 0.3982 0.3982 0.3540 0.3540 0.3280 0.3140 0.3140 0.3029 0.1662 0.1719 0.1789 0.1833 0.1937 0.1937 0.2108 0.2712 0.2509 0.2509 0.2494 0.2424 0.2456 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.84814921 Ewald energy TEWEN = 353839.02277826 -Hartree energ DENC = -403714.55458320 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.61402657 PAW double counting = 61442.90162968 -59821.22572569 entropy T*S EENTRO = -0.00105563 eigenvalues EBANDS = -2574.42693164 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.87107913 eV energy without entropy = -416.87002349 energy(sigma->0) = -416.87072725 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8367 total energy-change (2. order) :-0.2297459E-02 (-0.5360819E-05) number of electron 674.0000010 magnetization 0.0036719 augmentation part 200.2043775 magnetization 0.0116451 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.025722 electrons x Angstroem Tr[quadrupol] -14357.158928 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000019 eV added-field ion interaction 0.911109 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35477E-02 rms(broyden)= 0.35475E-02 rms(prec ) = 0.46818E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5042 23.0151 11.9416 2.6879 2.4191 1.7322 1.7322 1.8124 1.8124 1.4976 1.4976 1.1539 1.0065 1.0065 0.8096 0.8096 0.7039 0.7039 0.6116 0.6116 0.5542 0.5542 0.5037 0.3823 0.3823 0.3573 0.3330 0.3241 0.3090 0.3090 0.3032 0.1658 0.1722 0.1801 0.1801 0.1843 0.1983 0.2111 0.2718 0.2512 0.2512 0.2500 0.2420 0.2434 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.56341326 Ewald energy TEWEN = 353839.02277826 -Hartree energ DENC = -403715.77391050 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.61802843 PAW double counting = 61442.42653395 -59820.75661506 entropy T*S EENTRO = -0.00109595 eigenvalues EBANDS = -2572.92314229 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.87337658 eV energy without entropy = -416.87228063 energy(sigma->0) = -416.87301127 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7602 total energy-change (2. order) :-0.1784677E-02 (-0.2631758E-05) number of electron 674.0000010 magnetization 0.0060776 augmentation part 200.2038417 magnetization 0.0097519 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.022305 electrons x Angstroem Tr[quadrupol] -14357.177196 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000015 eV added-field ion interaction 0.723547 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25559E-02 rms(broyden)= 0.25556E-02 rms(prec ) = 0.32351E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5003 23.0129 12.0653 2.9044 1.7338 1.7338 2.2724 1.9994 1.9994 1.4679 1.4679 1.1260 1.1260 1.0327 1.0327 0.8014 0.8014 0.6367 0.5978 0.5978 0.6113 0.6113 0.5416 0.3873 0.3873 0.3623 0.3623 0.1635 0.1709 0.1709 0.1789 0.1837 0.1998 0.2112 0.3338 0.3108 0.3108 0.3014 0.2943 0.2718 0.2497 0.2510 0.2507 0.2429 0.2420 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.37585599 Ewald energy TEWEN = 353839.02277826 -Hartree energ DENC = -403716.64441241 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.62039558 PAW double counting = 61441.94318728 -59820.27687710 entropy T*S EENTRO = -0.00110680 eigenvalues EBANDS = -2571.86561538 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.87516126 eV energy without entropy = -416.87405446 energy(sigma->0) = -416.87479233 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7461 total energy-change (2. order) :-0.1500294E-02 (-0.2438769E-05) number of electron 674.0000010 magnetization -0.0089941 augmentation part 200.2034225 magnetization -0.0080190 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.018507 electrons x Angstroem Tr[quadrupol] -14357.199300 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000010 eV added-field ion interaction 0.545112 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19349E-02 rms(broyden)= 0.19346E-02 rms(prec ) = 0.23686E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3784 15.8040 12.0883 2.7695 2.4804 1.5659 1.5659 2.0170 1.5882 1.5882 1.0618 1.0618 0.7803 0.7803 0.8747 0.8747 0.6776 0.5603 0.5603 0.5312 0.5312 0.4242 0.4242 0.3768 0.1455 0.3463 0.3391 0.1671 0.1716 0.1786 0.1835 0.2125 0.3020 0.3020 0.2832 0.2800 0.2663 0.2332 0.2456 0.2468 0.2468 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.19742500 Ewald energy TEWEN = 353839.02277826 -Hartree energ DENC = -403717.69990974 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.62418778 PAW double counting = 61440.82008067 -59819.15287334 entropy T*S EENTRO = -0.00111371 eigenvalues EBANDS = -2570.63786980 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.87666156 eV energy without entropy = -416.87554785 energy(sigma->0) = -416.87629032 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6563 total energy-change (2. order) :-0.7202240E-03 (-0.9957319E-06) number of electron 674.0000010 magnetization -0.0086738 augmentation part 200.2031951 magnetization -0.0048155 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.016540 electrons x Angstroem Tr[quadrupol] -14357.211414 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000008 eV added-field ion interaction 0.437829 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15539E-02 rms(broyden)= 0.15535E-02 rms(prec ) = 0.17532E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3765 15.9111 12.1746 2.8234 2.6801 1.5877 1.5877 2.0439 1.6862 1.6862 1.0568 1.0568 0.9842 0.9842 0.7752 0.7752 0.6888 0.5700 0.5700 0.5131 0.5131 0.4251 0.4251 0.4087 0.1448 0.3767 0.1670 0.1716 0.1786 0.1835 0.3380 0.3361 0.2126 0.3010 0.3010 0.2332 0.2810 0.2780 0.2663 0.2454 0.2471 0.2471 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.09014408 Ewald energy TEWEN = 353839.02277826 -Hartree energ DENC = -403718.34957011 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.62690565 PAW double counting = 61440.40707231 -59818.73844764 entropy T*S EENTRO = -0.00110101 eigenvalues EBANDS = -2569.88579664 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.87738178 eV energy without entropy = -416.87628077 energy(sigma->0) = -416.87701478 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6679 total energy-change (2. order) :-0.8077052E-03 (-0.7459067E-06) number of electron 674.0000010 magnetization -0.0153261 augmentation part 200.2029802 magnetization -0.0115512 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.014849 electrons x Angstroem Tr[quadrupol] -14357.212738 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000006 eV added-field ion interaction 0.260157 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10294E-02 rms(broyden)= 0.10289E-02 rms(prec ) = 0.11653E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3740 15.7443 12.1961 3.0699 2.7354 2.1869 1.6111 1.6111 1.6747 1.6747 1.0613 1.0613 1.0924 1.0924 0.7802 0.7802 0.7925 0.6578 0.5920 0.5920 0.5026 0.5026 0.4228 0.4228 0.1487 0.3783 0.3474 0.3474 0.1670 0.1716 0.1785 0.1835 0.2127 0.3175 0.3006 0.3006 0.2331 0.2786 0.2770 0.2668 0.2453 0.2471 0.2471 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.91247420 Ewald energy TEWEN = 353839.02277826 -Hartree energ DENC = -403718.79120209 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.62760460 PAW double counting = 61440.21104580 -59818.54340929 entropy T*S EENTRO = -0.00110627 eigenvalues EBANDS = -2569.26700800 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.87818948 eV energy without entropy = -416.87708321 energy(sigma->0) = -416.87782073 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6030 total energy-change (2. order) :-0.4863683E-03 (-0.4170443E-06) number of electron 674.0000010 magnetization -0.0209527 augmentation part 200.2029354 magnetization -0.0158207 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.012335 electrons x Angstroem Tr[quadrupol] -14357.236945 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000004 eV added-field ion interaction 0.657733 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19932E-02 rms(broyden)= 0.19929E-02 rms(prec ) = 0.27279E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3701 15.8889 12.1443 3.4170 2.7224 2.2080 1.6084 1.6084 1.6624 1.6624 1.4872 1.0710 1.0710 0.9499 0.9499 0.7718 0.7718 0.6604 0.5789 0.5789 0.4898 0.4898 0.5281 0.0678 0.4406 0.3813 0.3813 0.3618 0.3453 0.1666 0.1716 0.1786 0.1834 0.2123 0.3121 0.3054 0.2329 0.2924 0.2805 0.2661 0.2729 0.2455 0.2475 0.2475 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.31005248 Ewald energy TEWEN = 353839.02277826 -Hartree energ DENC = -403719.03222396 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.62791924 PAW double counting = 61440.10783571 -59818.44052133 entropy T*S EENTRO = -0.00110735 eigenvalues EBANDS = -2569.42404220 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.87867585 eV energy without entropy = -416.87756850 energy(sigma->0) = -416.87830674 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4828 total energy-change (2. order) :-0.3391767E-03 (-0.2339672E-06) number of electron 674.0000010 magnetization -0.0189504 augmentation part 200.2029482 magnetization -0.0128916 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.010655 electrons x Angstroem Tr[quadrupol] -14357.246418 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction 0.727123 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18883E-02 rms(broyden)= 0.18880E-02 rms(prec ) = 0.25711E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3772 15.9709 12.1454 4.1531 2.7075 1.6205 1.6205 2.1833 1.9845 1.5397 1.5397 1.0545 1.0545 0.9955 0.9955 0.7891 0.7891 0.6613 0.6362 0.5865 0.5865 0.5129 0.5129 0.0801 0.4342 0.3832 0.3832 0.3817 0.3432 0.3432 0.1667 0.1716 0.1786 0.1835 0.2120 0.3120 0.2312 0.2974 0.2974 0.2801 0.2657 0.2727 0.2454 0.2474 0.2474 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.37944329 Ewald energy TEWEN = 353839.02277826 -Hartree energ DENC = -403719.18406377 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.62814885 PAW double counting = 61440.04834406 -59818.38119908 entropy T*S EENTRO = -0.00110404 eigenvalues EBANDS = -2569.34199592 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.87901503 eV energy without entropy = -416.87791099 energy(sigma->0) = -416.87864702 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3912 total energy-change (2. order) :-0.1444851E-03 (-0.1153780E-06) number of electron 674.0000010 magnetization -0.0107319 augmentation part 200.2029174 magnetization -0.0053939 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.010134 electrons x Angstroem Tr[quadrupol] -14357.252449 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction 0.752034 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11214E-02 rms(broyden)= 0.11209E-02 rms(prec ) = 0.13194E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2956 11.2471 11.2471 4.2148 2.6272 1.6421 1.6421 2.0547 1.8925 1.5222 0.8668 0.8668 1.0169 0.9162 0.7213 0.7213 0.7234 0.6695 0.6695 0.0505 0.5569 0.5569 0.4539 0.3975 0.3975 0.1666 0.1715 0.1782 0.1835 0.3724 0.3445 0.3258 0.3110 0.2908 0.2908 0.2346 0.2727 0.2717 0.2402 0.2490 0.2475 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.40435486 Ewald energy TEWEN = 353839.02277826 -Hartree energ DENC = -403719.30734149 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.62856604 PAW double counting = 61440.02940382 -59818.36251663 entropy T*S EENTRO = -0.00110323 eigenvalues EBANDS = -2569.24393446 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.87915951 eV energy without entropy = -416.87805629 energy(sigma->0) = -416.87879177 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5996 total energy-change (2. order) :-0.5843079E-04 (-0.2464459E-06) number of electron 674.0000010 magnetization -0.0093077 augmentation part 200.2028544 magnetization -0.0055644 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.010191 electrons x Angstroem Tr[quadrupol] -14357.256135 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction 0.756284 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84042E-03 rms(broyden)= 0.83972E-03 rms(prec ) = 0.10137E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2811 11.3079 11.3079 4.2067 2.6301 1.6600 1.6600 2.1190 1.9024 1.5203 0.8724 0.8724 1.0275 0.9104 0.7214 0.7214 0.7289 0.6944 0.6944 0.5797 0.5797 0.0297 0.4692 0.4692 0.3836 0.3836 0.1666 0.1715 0.1782 0.1835 0.3312 0.3312 0.3089 0.3172 0.2940 0.2346 0.2782 0.2728 0.2672 0.2400 0.2494 0.2476 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.40860451 Ewald energy TEWEN = 353839.02277826 -Hartree energ DENC = -403719.47955769 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.62917103 PAW double counting = 61440.06703961 -59818.40080869 entropy T*S EENTRO = -0.00110102 eigenvalues EBANDS = -2569.07597727 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.87921795 eV energy without entropy = -416.87811693 energy(sigma->0) = -416.87885094 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2639 total energy-change (2. order) :-0.2767663E-04 (-0.1554236E-07) number of electron 674.0000010 magnetization -0.0070031 augmentation part 200.2028828 magnetization -0.0036699 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.010323 electrons x Angstroem Tr[quadrupol] -14357.254455 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction 0.766027 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71588E-03 rms(broyden)= 0.71513E-03 rms(prec ) = 0.85371E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2714 11.3205 11.3205 4.2068 2.6246 1.6472 1.6472 2.2590 1.9589 1.5129 0.8883 0.8883 1.0432 0.9219 0.9219 0.7351 0.7351 0.0366 0.7049 0.6335 0.6335 0.5901 0.5230 0.4610 0.1837 0.1778 0.1716 0.1666 0.3867 0.3753 0.3403 0.3403 0.3388 0.3181 0.3068 0.2941 0.2342 0.2399 0.2485 0.2472 0.2658 0.2721 0.2773 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.41834746 Ewald energy TEWEN = 353839.02277826 -Hartree energ DENC = -403719.45251150 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.62900061 PAW double counting = 61440.04361201 -59818.37693279 entropy T*S EENTRO = -0.00110111 eigenvalues EBANDS = -2569.11307187 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.87924562 eV energy without entropy = -416.87814451 energy(sigma->0) = -416.87887859 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.5442397E-04 (-0.3351350E-07) number of electron 674.0000010 magnetization -0.0046338 augmentation part 200.2029258 magnetization -0.0019905 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.010676 electrons x Angstroem Tr[quadrupol] -14357.251058 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction 0.760410 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84949E-03 rms(broyden)= 0.84886E-03 rms(prec ) = 0.11385E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2629 11.3251 11.3251 4.2124 2.6324 2.3663 1.6154 1.6154 1.9907 1.5284 1.0782 1.0782 0.9281 0.9281 0.9144 0.7352 0.7352 0.7235 0.6486 0.6486 0.6331 0.0368 0.5317 0.4699 0.4602 0.3901 0.3901 0.3462 0.3462 0.1666 0.1715 0.1776 0.1834 0.3184 0.3097 0.2279 0.2971 0.2806 0.2777 0.2382 0.2701 0.2549 0.2493 0.2476 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.41272969 Ewald energy TEWEN = 353839.02277826 -Hartree energ DENC = -403719.44293314 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.62881599 PAW double counting = 61440.01732485 -59818.35027249 entropy T*S EENTRO = -0.00109906 eigenvalues EBANDS = -2569.11727745 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.87930005 eV energy without entropy = -416.87820098 energy(sigma->0) = -416.87893369 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3152 total energy-change (2. order) :-0.5186076E-04 (-0.3667511E-07) number of electron 674.0000010 magnetization -0.0033100 augmentation part 200.2029376 magnetization -0.0013736 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.010811 electrons x Angstroem Tr[quadrupol] -14357.246893 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction 0.737795 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50442E-03 rms(broyden)= 0.50335E-03 rms(prec ) = 0.63174E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2646 11.3439 11.3439 4.2525 2.7045 2.4657 1.6128 1.6128 2.0675 1.5335 1.2076 1.2076 0.9586 0.9586 0.9368 0.7461 0.7461 0.7807 0.7052 0.7052 0.0425 0.6342 0.6156 0.5300 0.4683 0.3908 0.3908 0.1666 0.1716 0.1770 0.1835 0.3531 0.3405 0.3405 0.2252 0.3170 0.3075 0.2363 0.2924 0.2759 0.2759 0.2697 0.2526 0.2500 0.2476 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.39011525 Ewald energy TEWEN = 353839.02277826 -Hartree energ DENC = -403719.43737360 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.62868980 PAW double counting = 61439.99753053 -59818.33008953 entropy T*S EENTRO = -0.00109834 eigenvalues EBANDS = -2569.10053760 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.87935191 eV energy without entropy = -416.87825357 energy(sigma->0) = -416.87898579 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3725 total energy-change (2. order) :-0.9592468E-04 (-0.7076914E-07) number of electron 674.0000010 magnetization -0.0023771 augmentation part 200.2029244 magnetization -0.0010268 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.011016 electrons x Angstroem Tr[quadrupol] -14357.242259 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000004 eV added-field ion interaction 0.718893 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32902E-03 rms(broyden)= 0.32738E-03 rms(prec ) = 0.34426E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1404 12.0832 4.0837 4.0837 2.7053 2.1845 2.1845 1.2140 1.2140 1.4613 1.4613 1.2213 0.7274 0.7274 0.7906 0.7556 0.7556 0.0352 0.6317 0.6317 0.5784 0.5784 0.4548 0.4548 0.4063 0.1667 0.1716 0.1831 0.3667 0.3420 0.2117 0.3266 0.3083 0.3018 0.2380 0.2801 0.2728 0.2650 0.2585 0.2503 0.2488 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.37121261 Ewald energy TEWEN = 353839.02277826 -Hartree energ DENC = -403719.44672934 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.62865987 PAW double counting = 61439.97219749 -59818.30433878 entropy T*S EENTRO = -0.00110054 eigenvalues EBANDS = -2569.07276071 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.87944783 eV energy without entropy = -416.87834729 energy(sigma->0) = -416.87908098 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3260 total energy-change (2. order) :-0.8620395E-04 (-0.3565824E-07) number of electron 674.0000010 magnetization -0.0015825 augmentation part 200.2029422 magnetization -0.0006163 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.011337 electrons x Angstroem Tr[quadrupol] -14357.237702 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000004 eV added-field ion interaction 0.706001 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31600E-03 rms(broyden)= 0.31431E-03 rms(prec ) = 0.36887E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1480 12.1153 4.3214 4.3214 2.9635 2.1072 2.1072 1.3481 1.3481 1.3725 1.3725 1.4426 0.7293 0.7293 0.7993 0.7993 0.7748 0.0354 0.6807 0.6128 0.6128 0.5978 0.4553 0.4553 0.4228 0.3731 0.3731 0.1667 0.1717 0.1832 0.2000 0.3376 0.3148 0.3148 0.2998 0.2382 0.2784 0.2728 0.2673 0.2567 0.2494 0.2478 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.35832054 Ewald energy TEWEN = 353839.02277826 -Hartree energ DENC = -403719.43584682 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.62852466 PAW double counting = 61439.99579144 -59818.32788163 entropy T*S EENTRO = -0.00109935 eigenvalues EBANDS = -2569.07075446 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.87953404 eV energy without entropy = -416.87843469 energy(sigma->0) = -416.87916759 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3367 total energy-change (2. order) :-0.6936673E-04 (-0.4635008E-07) number of electron 674.0000010 magnetization 0.0003419 augmentation part 200.2029356 magnetization 0.0009784 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.011648 electrons x Angstroem Tr[quadrupol] -14357.231854 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000004 eV added-field ion interaction 0.655876 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36401E-03 rms(broyden)= 0.36254E-03 rms(prec ) = 0.48743E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1400 12.1919 4.0994 4.0994 3.1791 1.6170 1.6170 2.0775 1.8641 1.8641 1.2033 1.2033 0.7299 0.7299 0.9220 0.9220 0.0358 0.7442 0.7135 0.6245 0.6245 0.5761 0.4537 0.4537 0.4817 0.4041 0.1667 0.1717 0.1831 0.1990 0.3693 0.2185 0.3423 0.3406 0.3135 0.3064 0.2405 0.2496 0.2486 0.2677 0.2783 0.2783 0.2735 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.30819591 Ewald energy TEWEN = 353839.02277826 -Hartree energ DENC = -403719.43980461 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.62851100 PAW double counting = 61440.02239757 -59818.35446333 entropy T*S EENTRO = -0.00109983 eigenvalues EBANDS = -2569.01675169 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.87960340 eV energy without entropy = -416.87850357 energy(sigma->0) = -416.87923679 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3274 total energy-change (2. order) :-0.4754097E-04 (-0.3405514E-07) number of electron 674.0000010 magnetization -0.0009217 augmentation part 200.2028917 magnetization -0.0008138 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.011800 electrons x Angstroem Tr[quadrupol] -14357.228036 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000004 eV added-field ion interaction 0.629200 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23998E-03 rms(broyden)= 0.23775E-03 rms(prec ) = 0.33291E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1495 12.2994 4.1232 4.1232 3.7490 2.1214 2.0014 2.0014 1.4679 1.4679 1.2797 1.2797 1.1814 0.7281 0.7281 0.8391 0.6923 0.6923 0.0358 0.6800 0.5876 0.5876 0.5880 0.5170 0.4413 0.4413 0.4015 0.3729 0.1667 0.1717 0.1831 0.1891 0.2018 0.3356 0.3236 0.3098 0.3015 0.2383 0.2789 0.2736 0.2630 0.2630 0.2497 0.2486 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.28151958 Ewald energy TEWEN = 353839.02277826 -Hartree energ DENC = -403719.44300498 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.62854832 PAW double counting = 61440.06539999 -59818.39752701 entropy T*S EENTRO = -0.00110014 eigenvalues EBANDS = -2568.98689827 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.87965094 eV energy without entropy = -416.87855080 energy(sigma->0) = -416.87928423 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2775 total energy-change (2. order) :-0.3382613E-04 (-0.2325888E-07) number of electron 674.0000010 magnetization -0.0015827 augmentation part 200.2028884 magnetization -0.0012580 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.011889 electrons x Angstroem Tr[quadrupol] -14357.224985 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000004 eV added-field ion interaction 0.598487 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14157E-03 rms(broyden)= 0.13775E-03 rms(prec ) = 0.17607E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1551 12.3359 4.7822 3.8598 3.8598 1.5829 1.5829 2.1332 1.9552 1.9552 1.3551 1.3551 1.2371 0.7317 0.7317 0.8401 0.7602 0.6829 0.6829 0.6441 0.6441 0.0370 0.5793 0.5002 0.4437 0.4437 0.3989 0.3823 0.3625 0.1667 0.1718 0.1804 0.1833 0.1980 0.3332 0.3153 0.3153 0.2305 0.3017 0.2770 0.2748 0.2649 0.2515 0.2500 0.2485 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.25080655 Ewald energy TEWEN = 353839.02277826 -Hartree energ DENC = -403719.43977405 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.62850284 PAW double counting = 61440.07174149 -59818.40398381 entropy T*S EENTRO = -0.00110067 eigenvalues EBANDS = -2568.95928868 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.87968477 eV energy without entropy = -416.87858409 energy(sigma->0) = -416.87931788 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2656 total energy-change (2. order) :-0.2390628E-04 (-0.1836213E-07) number of electron 674.0000010 magnetization -0.0000851 augmentation part 200.2028923 magnetization 0.0003550 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.011983 electrons x Angstroem Tr[quadrupol] -14357.222210 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000004 eV added-field ion interaction 0.567493 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14968E-03 rms(broyden)= 0.14608E-03 rms(prec ) = 0.17855E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2273 12.0987 6.0564 4.1059 4.1059 2.1740 2.0758 2.0758 1.4769 1.2510 1.2510 0.8545 0.8545 0.6701 0.6701 0.7124 0.7124 0.0325 0.6403 0.5977 0.5732 0.5118 0.5118 0.4789 0.4011 0.4011 0.3553 0.1666 0.1715 0.1771 0.1997 0.3211 0.2245 0.3033 0.3014 0.2533 0.2486 0.2499 0.2655 0.2825 0.2773 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.21981190 Ewald energy TEWEN = 353839.02277826 -Hartree energ DENC = -403719.43387922 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.62842876 PAW double counting = 61440.07324292 -59818.40556149 entropy T*S EENTRO = -0.00110017 eigenvalues EBANDS = -2568.93406295 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.87970868 eV energy without entropy = -416.87860851 energy(sigma->0) = -416.87934195 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2664 total energy-change (2. order) :-0.1600060E-04 (-0.1796829E-07) number of electron 674.0000010 magnetization -0.0003012 augmentation part 200.2028844 magnetization -0.0002404 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.012234 electrons x Angstroem Tr[quadrupol] -14357.202872 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000004 eV added-field ion interaction 0.214337 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14748E-03 rms(broyden)= 0.14382E-03 rms(prec ) = 0.20587E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2325 12.1033 6.3509 4.4974 3.9706 2.1938 1.9974 1.9974 1.6037 1.3871 1.1809 1.1809 0.6737 0.6737 0.8016 0.8016 0.0356 0.6971 0.6971 0.6093 0.5796 0.5796 0.4628 0.4628 0.4302 0.3919 0.3919 0.3535 0.1666 0.1714 0.1758 0.1990 0.2166 0.3200 0.2539 0.2492 0.2486 0.2633 0.2827 0.2766 0.3003 0.3027 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.86665557 Ewald energy TEWEN = 353839.02277826 -Hartree energ DENC = -403719.43890984 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.62844260 PAW double counting = 61440.08826910 -59818.42072051 entropy T*S EENTRO = -0.00110093 eigenvalues EBANDS = -2568.57577224 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.87972468 eV energy without entropy = -416.87862374 energy(sigma->0) = -416.87935770 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2922 total energy-change (2. order) :-0.1765956E-04 (-0.2721571E-07) number of electron 674.0000010 magnetization -0.0003547 augmentation part 200.2028824 magnetization -0.0002800 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.012092 electrons x Angstroem Tr[quadrupol] -14357.196393 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000004 eV added-field ion interaction 0.103621 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25253E-03 rms(broyden)= 0.25039E-03 rms(prec ) = 0.36577E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2331 12.1368 6.6245 4.4670 4.0057 2.2215 1.9539 1.9539 1.8543 1.3222 1.3222 1.2608 0.7077 0.7077 0.7653 0.7653 0.7634 0.7634 0.0248 0.6238 0.5833 0.5833 0.4763 0.4763 0.4750 0.4056 0.4056 0.1666 0.1713 0.1755 0.3634 0.3549 0.1992 0.2165 0.3177 0.3028 0.2997 0.2529 0.2484 0.2492 0.2810 0.2644 0.2767 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.75594000 Ewald energy TEWEN = 353839.02277826 -Hartree energ DENC = -403719.43086931 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.62838590 PAW double counting = 61440.07925017 -59818.41164182 entropy T*S EENTRO = -0.00110190 eigenvalues EBANDS = -2568.47311696 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.87974234 eV energy without entropy = -416.87864044 energy(sigma->0) = -416.87937504 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 73) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2447 total energy-change (2. order) :-0.7667564E-05 (-0.1108413E-07) number of electron 674.0000010 magnetization -0.0003547 augmentation part 200.2028824 magnetization -0.0002800 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 0.012082 electrons x Angstroem Tr[quadrupol] -14357.194398 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000004 eV added-field ion interaction 0.067484 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.71980313 Ewald energy TEWEN = 353839.02277826 -Hartree energ DENC = -403719.43156204 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.62838457 PAW double counting = 61440.07036748 -59818.40273169 entropy T*S EENTRO = -0.00110177 eigenvalues EBANDS = -2568.43632125 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.87975000 eV energy without entropy = -416.87864823 energy(sigma->0) = -416.87938275 -------------------------------------------------------------------------------------------------------- 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 -73.9179 2 -73.9098 3 -73.9111 4 -73.9213 5 -73.9176 6 -73.9207 7 -73.9153 8 -73.9197 9 -73.9281 10 -73.9085 11 -73.9198 12 -73.9067 13 -73.9242 14 -73.9187 15 -73.9226 16 -73.9120 17 -74.4320 18 -74.4455 19 -74.4266 20 -74.4322 21 -74.4305 22 -74.4411 23 -74.4258 24 -74.4446 25 -74.4330 26 -74.4308 27 -74.4359 28 -74.4318 29 -74.4442 30 -74.4400 31 -74.4394 32 -74.4410 33 -74.4528 34 -74.4313 35 -74.4580 36 -74.4371 37 -74.4314 38 -74.4239 39 -74.4342 40 -74.4355 41 -74.4340 42 -74.4300 43 -74.4366 44 -74.4255 45 -74.4213 46 -74.4335 47 -74.4613 48 -74.4246 49 -73.9239 50 -73.9085 51 -73.9514 52 -73.9220 53 -73.9883 54 -73.8873 55 -73.9277 56 -73.9199 57 -73.9184 58 -73.9161 59 -73.9194 60 -73.9206 61 -73.9269 62 -73.9692 63 -73.9012 64 -73.9260 65 -40.5235 66 -39.2653 67 -39.4758 68 -40.0685 69 -76.4173 70 -76.3153 71 -76.7915 72 -75.9443 73 -94.9861 E-fermi : -0.2670 XC(G=0): -5.1282 alpha+bet : -5.3837 Fermi energy: -0.2670479451 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies 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-1.8557 1.00000 256 -1.8356 1.00000 257 -1.8202 1.00000 258 -1.8197 1.00000 259 -1.8121 1.00000 260 -1.8097 1.00000 261 -1.8081 1.00000 262 -1.8052 1.00000 263 -1.7824 1.00000 264 -1.7806 1.00000 265 -1.7766 1.00000 266 -1.7742 1.00000 267 -1.7733 1.00000 268 -1.7662 1.00000 269 -1.6108 1.00000 270 -1.6054 1.00000 271 -1.6012 1.00000 272 -1.5966 1.00000 273 -1.5927 1.00000 274 -1.5909 1.00000 275 -1.5473 1.00000 276 -1.5371 1.00000 277 -1.5333 1.00000 278 -1.5287 1.00000 279 -1.5245 1.00000 280 -1.4949 1.00000 281 -1.4889 1.00000 282 -1.4815 1.00000 283 -1.4795 1.00000 284 -1.4736 1.00000 285 -1.4639 1.00000 286 -1.4553 1.00000 287 -1.4449 1.00000 288 -1.3484 1.00000 289 -1.3299 1.00000 290 -1.3264 1.00000 291 -1.3219 1.00000 292 -1.3184 1.00000 293 -1.3115 1.00000 294 -1.3069 1.00000 295 -1.2127 1.00000 296 -1.2092 1.00000 297 -1.2051 1.00000 298 -1.0357 1.00000 299 -1.0220 1.00000 300 -1.0048 1.00000 301 -0.8080 1.00000 302 -0.8027 1.00000 303 -0.8001 1.00000 304 -0.7991 1.00000 305 -0.7959 1.00000 306 -0.7948 1.00000 307 -0.7356 1.00000 308 -0.7315 1.00000 309 -0.6596 1.00000 310 -0.6119 1.00000 311 -0.6077 1.00000 312 -0.6001 1.00000 313 -0.5976 1.00000 314 -0.5845 1.00000 315 -0.5480 1.00000 316 -0.4860 1.00000 317 -0.4772 1.00000 318 -0.4510 1.00000 319 -0.3998 1.00056 320 -0.3977 1.00069 321 -0.3960 1.00081 322 -0.2940 0.89034 323 -0.2797 0.70704 324 -0.2360 0.07091 325 -0.2349 0.06183 326 -0.2315 0.03623 327 -0.2291 0.02115 328 -0.2267 0.00803 329 -0.2243 -0.00290 330 -0.2211 -0.01470 331 -0.2199 -0.01814 332 -0.2190 -0.02047 333 -0.2117 -0.03298 334 -0.2100 -0.03427 335 -0.2026 -0.03486 336 -0.1665 -0.00773 337 -0.1654 -0.00720 338 -0.1620 -0.00571 339 -0.0268 -0.00000 340 -0.0101 -0.00000 341 0.0030 -0.00000 342 0.0091 -0.00000 343 0.0123 -0.00000 344 0.0133 -0.00000 345 0.0155 -0.00000 346 0.0222 -0.00000 347 0.0306 -0.00000 348 0.0335 -0.00000 349 0.0371 -0.00000 350 0.0387 -0.00000 351 0.0423 -0.00000 352 0.0442 -0.00000 353 0.1186 -0.00000 354 0.3178 -0.00000 355 0.3206 -0.00000 356 0.3223 -0.00000 357 0.3461 -0.00000 358 0.3466 -0.00000 359 0.3483 -0.00000 360 0.4071 -0.00000 361 0.6761 -0.00000 362 0.6893 -0.00000 363 0.7120 -0.00000 364 1.8001 0.00000 365 1.8013 0.00000 366 1.8026 0.00000 367 1.8031 0.00000 368 1.8039 0.00000 369 1.8053 0.00000 370 2.0161 0.00000 371 2.0761 0.00000 372 2.1076 0.00000 373 2.1169 0.00000 374 2.1237 0.00000 375 2.1279 0.00000 376 2.1402 0.00000 377 2.1633 0.00000 378 2.2322 0.00000 379 2.3203 0.00000 380 2.3327 0.00000 381 2.3353 0.00000 382 2.3425 0.00000 383 2.3458 0.00000 384 2.3955 0.00000 385 2.4665 0.00000 386 2.4714 0.00000 387 2.4822 0.00000 388 2.7877 0.00000 389 2.8116 0.00000 390 2.8215 0.00000 391 2.8982 0.00000 392 3.4132 0.00000 393 3.4363 0.00000 394 3.4531 0.00000 395 3.4687 0.00000 396 3.4943 0.00000 397 3.5240 0.00000 398 4.2745 0.00000 399 4.4063 0.00000 400 4.4136 0.00000 401 4.4378 0.00000 402 4.4708 0.00000 403 4.5106 0.00000 404 4.7354 0.00000 405 4.8783 0.00000 406 5.1690 0.00000 407 5.2204 0.00000 408 5.2678 0.00000 409 5.3035 0.00000 410 5.3283 0.00000 411 5.3575 0.00000 412 5.3617 0.00000 413 5.5785 0.00000 414 5.6220 0.00000 415 5.7513 0.00000 416 5.7654 0.00000 417 5.7946 0.00000 418 5.8468 0.00000 419 5.8638 0.00000 420 5.8901 0.00000 421 6.0781 0.00000 422 6.1389 0.00000 423 6.2649 0.00000 424 6.2862 0.00000 425 6.3456 0.00000 426 6.3728 0.00000 427 6.3979 0.00000 428 6.4395 0.00000 429 6.4962 0.00000 430 6.5569 0.00000 431 6.7549 0.00000 432 6.8277 0.00000 433 6.8371 0.00000 434 6.8681 0.00000 435 6.8797 0.00000 436 6.9648 0.00000 437 7.0461 0.00000 438 7.0767 0.00000 439 7.1218 0.00000 440 7.1404 0.00000 441 7.2312 0.00000 442 7.2636 0.00000 443 7.3090 0.00000 444 7.3573 0.00000 445 7.4016 0.00000 446 7.4238 0.00000 447 7.4523 0.00000 448 7.4936 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -23.4241 1.00000 2 -21.0349 1.00000 3 -20.7710 1.00000 4 -19.9134 1.00000 5 -12.1215 1.00000 6 -9.6279 1.00000 7 -9.5003 1.00000 8 -8.9411 1.00000 9 -8.5713 1.00000 10 -8.3309 1.00000 11 -8.3292 1.00000 12 -8.2637 1.00000 13 -7.6296 1.00000 14 -7.4423 1.00000 15 -7.4396 1.00000 16 -7.3134 1.00000 17 -7.2654 1.00000 18 -7.1270 1.00000 19 -7.1112 1.00000 20 -7.1044 1.00000 21 -7.0972 1.00000 22 -7.0754 1.00000 23 -6.9260 1.00000 24 -6.9222 1.00000 25 -6.8693 1.00000 26 -6.7680 1.00000 27 -6.7667 1.00000 28 -6.7315 1.00000 29 -6.7149 1.00000 30 -6.7010 1.00000 31 -6.6971 1.00000 32 -6.5992 1.00000 33 -6.5926 1.00000 34 -6.5592 1.00000 35 -6.4855 1.00000 36 -6.4838 1.00000 37 -6.4723 1.00000 38 -6.3959 1.00000 39 -6.3768 1.00000 40 -6.3664 1.00000 41 -6.3646 1.00000 42 -6.3406 1.00000 43 -6.3367 1.00000 44 -6.2319 1.00000 45 -6.2254 1.00000 46 -6.2170 1.00000 47 -6.1798 1.00000 48 -6.1267 1.00000 49 -6.1187 1.00000 50 -6.0554 1.00000 51 -6.0529 1.00000 52 -6.0296 1.00000 53 -6.0248 1.00000 54 -6.0060 1.00000 55 -6.0018 1.00000 56 -5.9939 1.00000 57 -5.9784 1.00000 58 -5.9655 1.00000 59 -5.9623 1.00000 60 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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 !!! | | | | Specifying the vdW parameters | | VDW_A1 = 0.429 | | VDW_A2 = 4.441 | | VDW_S8 = 0.787 | | in the INCAR file will overwrite the defaults for pbe. Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.72026 E6 (eV) : -19.9446 E8 (eV) : -17.7757 % E8 : 47.13 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65232 1353.65232 1353.65232 Ewald 389305.67218388747.14086************ -346.44051 -203.98544 -31.95152 Hartree399546.71077399125.30003************ -248.89996 -172.68128 17.76853 E(xc) -2990.89057 -2991.27871 -3009.27515 -0.39272 -0.19339 -0.27672 Local ************************807013.55465 576.78562 373.94833 6.13025 n-local 308.97392 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0.106E-04 -.406E-04 0.234E-02 ----------------------------------------------------------------------------------------------- -.756E+02 -.391E+02 0.143E+02 0.313E-12 0.568E-12 0.275E-10 0.756E+02 0.391E+02 -.138E+02 -.386E-04 -.274E-03 -.532E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00183 6.36558 0.01919 0.000705 -0.002255 -0.006340 9.61861 8.76662 0.01667 0.000691 -0.000395 -0.003349 8.23224 6.36657 0.01820 0.001629 -0.000372 -0.005978 6.84457 8.76684 0.02624 0.002485 -0.001388 -0.002373 12.38714 3.96439 0.02039 0.000768 -0.000036 -0.003481 11.00368 1.56240 0.03060 0.000936 0.000717 -0.002561 9.61772 3.96430 0.02140 0.001648 -0.000198 -0.004903 2.68842 1.56517 0.01940 0.002688 -0.001517 -0.007027 15.16043 8.76629 0.03195 0.002658 -0.000484 -0.001179 13.77232 6.36726 0.01663 0.003020 -0.001117 -0.002165 12.38737 8.76604 0.02388 0.002106 -0.000299 -0.001106 5.45926 6.36625 0.01579 0.003069 0.000157 -0.004294 8.23095 1.56277 0.02633 0.002364 0.000319 -0.004071 6.84668 3.96382 0.01975 0.002476 -0.000051 -0.007432 5.45990 1.56295 0.02408 -0.000274 -0.001388 -0.009856 4.07331 3.96419 0.01448 0.001394 -0.000736 -0.008718 12.38762 7.16062 2.31648 0.001484 -0.000397 -0.006896 11.00269 4.75732 2.31648 -0.001717 0.000655 -0.003115 9.61759 7.16393 2.31318 0.001035 -0.000484 -0.008338 13.77419 4.75992 2.30694 0.002132 0.000143 -0.006391 11.00296 9.56083 2.32280 -0.000428 0.001830 -0.006579 4.07547 2.36074 2.31554 -0.003238 -0.003040 -0.010471 8.23370 9.56474 2.31433 -0.001556 0.001206 -0.005196 12.39232 2.35736 2.32123 -0.001487 -0.003862 -0.009760 8.23095 4.76065 2.31208 -0.002493 -0.000580 -0.004174 6.84354 7.16076 2.31477 -0.000545 -0.002212 -0.002311 5.45851 4.75944 2.30634 -0.002440 0.000551 -0.010640 15.16069 7.15868 2.31744 0.002432 -0.000474 -0.001322 9.61895 2.35581 2.32151 -0.000911 0.002560 -0.001950 13.77355 9.56020 2.32629 0.001492 0.000418 -0.004826 6.84511 2.35871 2.31960 -0.000535 -0.001195 -0.012701 16.54716 9.55391 2.33490 0.001152 -0.001166 -0.004469 5.46025 3.15159 4.56818 -0.005338 -0.004824 -0.019793 4.06910 5.55256 4.55470 -0.002711 -0.001476 -0.003328 2.68215 3.15182 4.57073 -0.007531 -0.001588 -0.014892 12.38325 5.55037 4.56628 -0.002005 0.001842 -0.007337 6.84632 0.75613 4.58452 0.001651 0.000591 -0.010651 11.00195 7.95612 4.57847 0.000783 -0.003647 -0.009343 4.07201 0.75712 4.57954 -0.001390 -0.002784 -0.011162 13.77319 7.96089 4.57644 -0.000746 -0.000005 -0.005115 9.61900 5.55261 4.56673 -0.000179 -0.005850 -0.005655 8.23887 3.15140 4.57044 0.003032 0.000228 -0.001938 6.84399 5.55456 4.55955 -0.011353 -0.001586 -0.003797 11.00228 3.14779 4.57922 -0.011414 0.006395 0.004188 8.23063 7.96647 4.56431 0.000207 -0.003514 -0.008208 1.29896 0.75334 4.58421 -0.003855 -0.002100 -0.009587 5.45872 7.94718 4.59376 -0.001456 -0.005859 0.002933 9.61793 0.75177 4.58920 -0.000658 0.000452 -0.007394 6.84855 3.93466 6.84240 -0.000226 -0.005940 -0.007502 5.45633 1.54363 6.88102 -0.000652 -0.005614 -0.013590 4.05313 3.93357 6.83484 -0.000817 -0.007857 -0.011179 8.23020 1.54771 6.88780 -0.000184 -0.002855 -0.010623 5.45249 6.34225 6.85851 -0.010765 -0.017769 0.034803 15.15275 8.75317 6.89022 -0.004138 0.000138 -0.009336 13.75161 6.35715 6.84025 -0.007391 -0.004943 -0.007573 12.38297 8.75502 6.88337 -0.002249 -0.002295 -0.011085 2.67905 1.54317 6.88084 -0.002964 -0.004104 -0.015368 12.37640 3.94847 6.87398 -0.003924 -0.002250 -0.011569 10.99722 1.54872 6.88817 -0.003304 0.003913 -0.013749 9.61767 3.94796 6.88222 -0.025879 0.021582 0.054444 9.61469 8.75374 6.87678 0.002206 0.005167 -0.011428 8.24248 6.36471 6.83106 0.002356 -0.076076 0.136774 6.84614 8.75324 6.88213 -0.005758 0.000204 -0.010770 10.99895 6.35215 6.87456 0.003655 -0.001726 -0.002538 8.39281 3.51882 9.66385 0.149552 -0.914371 -0.366928 8.28714 5.34111 8.84118 -0.628893 -0.023757 1.496463 5.53453 4.88932 9.61521 -0.121075 0.174362 -0.038275 4.69929 6.19723 9.59758 -0.094900 0.009506 0.098893 7.59579 5.28541 9.65242 0.594572 0.613601 -0.570266 4.73499 5.30423 9.20687 0.145020 0.059887 0.114542 8.50022 3.28899 10.61662 0.194942 -0.127775 0.233350 6.39872 4.40061 11.50065 -0.079169 -0.210154 0.476231 7.80683 4.62649 11.23403 -0.079796 0.557945 -1.248667 ----------------------------------------------------------------------------------- total drift: -0.000222 -0.000100 -0.005095 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.6000100249 eV energy without entropy= -454.5989082538 energy(sigma->0) = -454.59964277 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.375 0.214 7.202 7.791 2 0.375 0.214 7.202 7.791 3 0.374 0.214 7.203 7.791 4 0.375 0.214 7.202 7.791 5 0.375 0.214 7.202 7.792 6 0.376 0.214 7.202 7.792 7 0.375 0.214 7.203 7.792 8 0.375 0.214 7.202 7.791 9 0.376 0.215 7.201 7.791 10 0.374 0.213 7.203 7.791 11 0.375 0.214 7.202 7.791 12 0.375 0.213 7.203 7.791 13 0.376 0.214 7.202 7.791 14 0.375 0.214 7.202 7.791 15 0.375 0.214 7.201 7.791 16 0.375 0.213 7.203 7.791 17 0.365 0.273 7.197 7.835 18 0.366 0.273 7.196 7.835 19 0.365 0.273 7.198 7.836 20 0.365 0.274 7.198 7.837 21 0.365 0.273 7.198 7.836 22 0.366 0.274 7.197 7.836 23 0.365 0.273 7.198 7.837 24 0.366 0.274 7.196 7.835 25 0.365 0.273 7.198 7.836 26 0.365 0.273 7.198 7.836 27 0.366 0.274 7.198 7.838 28 0.365 0.273 7.198 7.836 29 0.365 0.273 7.196 7.835 30 0.366 0.273 7.197 7.835 31 0.366 0.273 7.197 7.836 32 0.365 0.273 7.196 7.835 33 0.366 0.275 7.196 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 0.272 7.198 7.835 38 0.365 0.272 7.198 7.835 39 0.365 0.273 7.198 7.835 40 0.365 0.273 7.197 7.836 41 0.366 0.273 7.198 7.837 42 0.366 0.273 7.198 7.837 43 0.366 0.274 7.198 7.838 44 0.366 0.273 7.199 7.838 45 0.366 0.273 7.201 7.840 46 0.365 0.273 7.197 7.836 47 0.365 0.274 7.192 7.831 48 0.365 0.273 7.198 7.836 49 0.374 0.215 7.215 7.804 50 0.375 0.214 7.204 7.793 51 0.368 0.213 7.211 7.791 52 0.376 0.215 7.202 7.793 53 0.361 0.216 7.204 7.780 54 0.374 0.212 7.207 7.793 55 0.376 0.214 7.209 7.799 56 0.375 0.215 7.202 7.792 57 0.375 0.214 7.203 7.792 58 0.375 0.214 7.204 7.793 59 0.375 0.214 7.202 7.791 60 0.377 0.218 7.206 7.801 61 0.376 0.215 7.202 7.793 62 0.381 0.225 7.211 7.817 63 0.374 0.213 7.205 7.792 64 0.375 0.216 7.203 7.793 65 1.153 0.668 0.372 2.193 66 1.052 0.570 0.275 1.897 67 1.145 0.638 0.344 2.126 68 1.177 0.626 0.352 2.155 69 0.152 0.628 0.000 0.779 70 0.147 0.639 0.000 0.786 71 0.151 0.633 0.000 0.784 72 0.154 0.627 0.000 0.781 73 0.524 0.671 0.096 1.291 -------------------------------------------------- tot 29.34 21.31 462.28 512.93 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): 6034.230 User time (sec): 4832.062 System time (sec): 1202.169 Elapsed time (sec): 6035.949 Maximum memory used (kb): 216212. Average memory used (kb): N/A Minor page faults: 174197 Major page faults: 0 Voluntary context switches: 3403