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 2024.09.23 06:25:30 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- 2 2.77 3 2.77 10 2.77 11 2.77 5 2.77 7 2.77 19 2.79 17 2.80 18 2.80 2 0.411 0.913 0.001- 11 2.77 1 2.77 15 2.77 3 2.77 8 2.77 4 2.78 23 2.80 19 2.80 21 2.81 3 0.411 0.663 0.001- 1 2.77 2 2.77 7 2.77 4 2.77 12 2.77 14 2.77 26 2.79 25 2.80 19 2.80 4 0.161 0.913 0.001- 6 2.77 12 2.77 9 2.77 3 2.77 8 2.77 2 2.78 26 2.79 23 2.79 32 2.81 5 0.911 0.413 0.001- 7 2.77 1 2.77 10 2.77 6 2.77 16 2.77 8 2.77 20 2.79 18 2.79 24 2.81 6 0.911 0.163 0.001- 4 2.77 9 2.77 8 2.77 13 2.77 5 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 3 2.77 6 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 4 2.77 2 2.77 23 2.79 22 2.79 24 2.80 9 0.911 0.913 0.001- 13 2.77 6 2.77 4 2.77 10 2.77 12 2.77 11 2.77 28 2.79 30 2.80 32 2.80 10 0.910 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 28 2.80 17 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- 4 2.77 9 2.77 3 2.77 16 2.77 10 2.77 14 2.78 27 2.79 26 2.80 28 2.80 13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.77 31 2.79 29 2.80 30 2.80 14 0.411 0.413 0.001- 13 2.77 7 2.77 15 2.77 16 2.77 3 2.77 12 2.78 27 2.78 25 2.79 31 2.80 15 0.411 0.163 0.001- 11 2.77 2 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 0.001- 8 2.77 15 2.77 5 2.77 12 2.77 14 2.77 10 2.78 27 2.79 20 2.80 22 2.81 17 0.744 0.746 0.080- 19 2.77 21 2.77 40 2.77 30 2.77 36 2.77 28 2.77 20 2.77 38 2.77 18 2.77 1 2.80 10 2.80 11 2.80 18 0.745 0.496 0.080- 41 2.75 36 2.76 20 2.77 24 2.77 25 2.77 17 2.77 29 2.77 19 2.78 44 2.78 5 2.79 7 2.80 1 2.80 19 0.495 0.746 0.080- 41 2.76 45 2.76 21 2.77 17 2.77 38 2.77 23 2.77 18 2.78 25 2.78 26 2.78 1 2.79 3 2.80 2 2.80 20 0.994 0.496 0.079- 34 2.75 18 2.77 27 2.77 24 2.77 17 2.77 28 2.77 36 2.77 22 2.77 35 2.78 5 2.79 16 2.80 10 2.80 21 0.495 0.996 0.080- 19 2.77 37 2.77 30 2.77 17 2.77 31 2.77 23 2.77 39 2.77 38 2.77 22 2.77 11 2.80 15 2.80 2 2.81 22 0.245 0.246 0.080- 33 2.75 23 2.77 35 2.77 27 2.77 31 2.77 24 2.77 21 2.77 20 2.77 39 2.78 15 2.79 8 2.79 16 2.81 23 0.244 0.996 0.080- 45 2.74 24 2.77 22 2.77 21 2.77 19 2.77 39 2.78 32 2.78 26 2.78 46 2.78 8 2.79 4 2.79 2 2.80 24 0.995 0.245 0.080- 35 2.75 44 2.75 23 2.77 20 2.77 22 2.77 18 2.77 29 2.77 32 2.77 46 2.78 6 2.79 8 2.80 5 2.81 25 0.495 0.496 0.079- 43 2.74 41 2.76 42 2.77 18 2.77 31 2.77 29 2.78 26 2.78 27 2.78 19 2.78 7 2.79 14 2.79 3 2.80 26 0.244 0.746 0.080- 43 2.74 45 2.76 32 2.77 28 2.77 27 2.78 25 2.78 19 2.78 23 2.78 47 2.78 4 2.79 3 2.79 12 2.80 27 0.244 0.496 0.079- 43 2.75 34 2.76 22 2.77 20 2.77 28 2.77 31 2.78 26 2.78 33 2.78 25 2.78 14 2.78 16 2.79 12 2.79 28 0.994 0.746 0.080- 34 2.75 32 2.77 30 2.77 17 2.77 26 2.77 20 2.77 40 2.77 27 2.77 47 2.78 9 2.79 10 2.80 12 2.80 29 0.745 0.245 0.080- 42 2.74 44 2.76 32 2.77 30 2.77 24 2.77 31 2.77 18 2.77 25 2.78 48 2.78 6 2.79 13 2.80 7 2.81 30 0.744 0.996 0.080- 40 2.76 37 2.77 21 2.77 31 2.77 17 2.77 28 2.77 29 2.77 32 2.77 48 2.77 9 2.80 13 2.80 11 2.80 31 0.495 0.245 0.080- 42 2.75 33 2.75 30 2.77 21 2.77 22 2.77 29 2.77 25 2.77 27 2.78 37 2.78 13 2.79 15 2.80 14 2.80 32 0.995 0.995 0.080- 47 2.76 48 2.76 46 2.76 26 2.77 28 2.77 29 2.77 30 2.77 24 2.77 23 2.78 9 2.80 4 2.81 6 2.81 33 0.328 0.328 0.157- 22 2.75 31 2.75 49 2.75 39 2.76 37 2.77 35 2.78 27 2.78 34 2.78 51 2.78 43 2.79 42 2.79 50 2.83 34 0.077 0.578 0.156- 20 2.75 28 2.75 27 2.76 36 2.77 35 2.77 40 2.78 33 2.78 47 2.78 43 2.78 53 2.78 51 2.79 55 2.81 35 0.077 0.328 0.157- 24 2.75 44 2.75 51 2.75 46 2.76 22 2.77 39 2.77 36 2.77 34 2.77 33 2.78 20 2.78 58 2.81 57 2.82 36 0.828 0.578 0.157- 41 2.76 18 2.76 34 2.77 17 2.77 35 2.77 55 2.77 20 2.77 44 2.77 38 2.77 40 2.78 64 2.81 58 2.81 37 0.578 0.078 0.158- 40 2.76 38 2.77 21 2.77 30 2.77 33 2.77 39 2.77 42 2.77 31 2.78 48 2.78 52 2.79 50 2.80 56 2.80 38 0.578 0.829 0.158- 41 2.77 37 2.77 40 2.77 21 2.77 45 2.77 17 2.77 36 2.77 19 2.77 39 2.77 64 2.80 61 2.80 56 2.80 39 0.328 0.079 0.158- 45 2.75 33 2.76 35 2.77 37 2.77 46 2.77 21 2.77 38 2.77 23 2.78 22 2.78 50 2.80 61 2.80 57 2.81 40 0.827 0.829 0.158- 30 2.76 48 2.76 37 2.76 17 2.77 38 2.77 28 2.77 55 2.77 47 2.77 34 2.78 36 2.78 54 2.81 56 2.81 41 0.579 0.579 0.157- 62 2.74 18 2.75 19 2.76 36 2.76 25 2.76 38 2.77 43 2.78 42 2.78 60 2.79 44 2.79 45 2.80 64 2.82 42 0.579 0.328 0.157- 29 2.74 31 2.75 49 2.76 48 2.76 25 2.77 44 2.77 37 2.77 41 2.78 60 2.79 33 2.79 43 2.79 52 2.82 43 0.328 0.579 0.156- 25 2.74 26 2.74 27 2.75 47 2.77 62 2.78 41 2.78 34 2.78 49 2.78 33 2.79 42 2.79 53 2.79 45 2.79 44 0.830 0.327 0.157- 35 2.75 24 2.75 46 2.75 29 2.76 60 2.76 48 2.77 42 2.77 36 2.77 18 2.78 41 2.79 58 2.80 59 2.82 45 0.327 0.831 0.157- 62 2.73 23 2.74 46 2.75 39 2.75 19 2.76 26 2.76 38 2.77 47 2.77 43 2.79 41 2.80 61 2.82 63 2.82 46 0.078 0.079 0.158- 45 2.75 44 2.75 35 2.76 32 2.76 48 2.77 47 2.77 39 2.77 24 2.78 23 2.78 57 2.79 63 2.80 59 2.81 47 0.078 0.829 0.158- 53 2.75 32 2.76 48 2.76 46 2.77 43 2.77 45 2.77 40 2.77 28 2.78 26 2.78 34 2.78 63 2.81 54 2.81 48 0.829 0.078 0.158- 32 2.76 40 2.76 47 2.76 42 2.76 44 2.77 46 2.77 30 2.77 37 2.78 29 2.78 52 2.79 59 2.80 54 2.80 49 0.412 0.410 0.234- 33 2.75 42 2.76 50 2.77 52 2.77 43 2.78 53 2.78 51 2.79 60 2.79 62 2.83 50 0.412 0.161 0.237- 61 2.75 56 2.76 49 2.77 57 2.78 52 2.78 51 2.78 39 2.80 37 2.80 33 2.83 51 0.160 0.410 0.235- 58 2.75 35 2.75 57 2.76 50 2.78 33 2.78 55 2.79 49 2.79 34 2.79 53 2.80 52 0.662 0.161 0.237- 54 2.76 56 2.77 59 2.77 49 2.77 50 2.78 60 2.78 48 2.79 37 2.79 42 2.82 53 0.161 0.662 0.235- 47 2.75 54 2.77 63 2.78 34 2.78 49 2.78 55 2.79 43 2.79 51 2.80 62 2.80 54 0.911 0.911 0.237- 52 2.76 53 2.77 56 2.77 59 2.77 55 2.77 63 2.78 48 2.80 40 2.81 47 2.81 55 0.909 0.662 0.235- 64 2.75 56 2.76 36 2.77 58 2.77 54 2.77 40 2.77 51 2.79 53 2.79 34 2.81 56 0.661 0.912 0.237- 55 2.76 50 2.76 64 2.76 61 2.77 52 2.77 54 2.77 38 2.80 37 2.80 40 2.81 57 0.161 0.161 0.237- 63 2.75 51 2.76 61 2.76 59 2.77 58 2.77 50 2.78 46 2.79 39 2.81 35 2.82 58 0.911 0.411 0.237- 60 2.75 51 2.75 55 2.77 59 2.77 57 2.77 64 2.77 44 2.80 35 2.81 36 2.81 59 0.912 0.161 0.237- 63 2.76 60 2.76 57 2.77 52 2.77 54 2.77 58 2.77 48 2.80 46 2.81 44 2.82 60 0.663 0.411 0.235- 66 2.72 58 2.75 59 2.76 44 2.76 64 2.77 52 2.78 42 2.79 41 2.79 49 2.79 62 2.81 61 0.411 0.913 0.237- 62 2.74 50 2.75 57 2.76 56 2.77 63 2.77 64 2.78 39 2.80 38 2.80 45 2.82 62 0.411 0.666 0.233- 66 2.12 45 2.73 61 2.74 41 2.74 63 2.75 64 2.75 43 2.78 53 2.80 60 2.81 49 2.83 63 0.161 0.912 0.237- 57 2.75 62 2.75 59 2.76 61 2.77 53 2.78 54 2.78 46 2.80 47 2.81 45 2.82 64 0.661 0.662 0.237- 55 2.75 62 2.75 56 2.76 60 2.77 58 2.77 61 2.78 38 2.80 36 2.81 41 2.82 65 0.535 0.427 0.326- 69 0.99 66 1.58 66 0.468 0.569 0.299- 69 1.02 65 1.58 62 2.12 60 2.72 67 0.248 0.505 0.330- 70 0.99 68 1.56 68 0.106 0.644 0.329- 70 0.97 67 1.56 69 0.444 0.512 0.321- 65 0.99 66 1.02 70 0.151 0.548 0.318- 68 0.97 67 0.99 71 0.595 0.335 0.378- 72 0.346 0.455 0.403- 73 0.474 0.460 0.397- IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6660 direct lattice vectors reciprocal lattice vectors 11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000 5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000 0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550 length of vectors 11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550 position of ions in fractional coordinates (direct lattice) 0.660622150 0.662966590 0.000732610 0.411059260 0.912809690 0.000647610 0.410895790 0.663007570 0.000767510 0.160606990 0.912906360 0.000979490 0.910544020 0.412956410 0.000810680 0.910961150 0.162629110 0.001223170 0.660878780 0.412842110 0.000896560 0.160842290 0.162979700 0.000877670 0.910656630 0.912930510 0.001107070 0.910393550 0.663120930 0.000590470 0.660643300 0.912891460 0.000792530 0.160707990 0.662984240 0.000554540 0.660836520 0.162641030 0.001017830 0.411088270 0.412635440 0.000749650 0.410971670 0.162671090 0.000892460 0.160791910 0.412719160 0.000537330 0.744245980 0.745861530 0.079855050 0.744734990 0.495502720 0.079815030 0.494545260 0.746045080 0.079704300 0.994115400 0.495754410 0.079417160 0.494602610 0.995595480 0.080041800 0.244603530 0.245676620 0.079787130 0.244382000 0.996291050 0.079631500 0.994724620 0.245482160 0.080017900 0.494632360 0.495536980 0.079481970 0.244104820 0.745907580 0.079533440 0.244197210 0.495501090 0.079131270 0.994175630 0.745746850 0.079694410 0.744857420 0.245167560 0.079978960 0.744296580 0.995574230 0.080159660 0.494629560 0.245338470 0.079868270 0.994589160 0.995282490 0.080444860 0.327954730 0.327719450 0.156963520 0.077308200 0.578334400 0.156424850 0.077438440 0.328063780 0.157355250 0.827664790 0.578162880 0.157402130 0.577851920 0.078279940 0.157943100 0.577917270 0.828670910 0.157844410 0.327663430 0.078979650 0.157833200 0.827468720 0.829346460 0.157612940 0.578626240 0.578862480 0.156846260 0.579366410 0.327631260 0.156829310 0.327895620 0.578939120 0.156169700 0.829709060 0.327048820 0.157497940 0.326599790 0.831426560 0.156795390 0.077928310 0.078639070 0.158032010 0.077860120 0.828828830 0.157779520 0.828538460 0.078078430 0.158134530 0.411687700 0.410428660 0.234139220 0.411506160 0.160774720 0.237125670 0.159954000 0.410315790 0.234941610 0.661862370 0.160849520 0.236662130 0.160903900 0.662003690 0.234696070 0.910986800 0.911450630 0.237383330 0.909327730 0.662293130 0.235473620 0.661030770 0.911695280 0.237244950 0.161031180 0.160988500 0.237136920 0.911163420 0.411397000 0.236943530 0.911504450 0.161091660 0.237459060 0.663287920 0.411181290 0.235121970 0.411073800 0.912810740 0.237013400 0.411192350 0.665988050 0.233418750 0.161187320 0.912468830 0.237133550 0.661383630 0.662174870 0.237052180 0.534651740 0.426794030 0.326187870 0.467825990 0.569330090 0.299061660 0.247666560 0.504590890 0.329643940 0.106330340 0.644000530 0.328590600 0.443932250 0.512307690 0.320762130 0.151118540 0.547758590 0.318321330 0.594502110 0.335490580 0.377620750 0.345531380 0.454943470 0.402911870 0.473792890 0.460223490 0.396531260 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) 0.030065515 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716666 0.034716666 0.034420550 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 5 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 -0.000000 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.030066 -0.017358 0.000000 2.000000 0.030066 0.017358 0.000000 2.000000 0.000000 0.034717 0.000000 2.000000 -0.030066 0.052075 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 73 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 995328 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123 dimension x,y,z NGX = 72 NGY = 72 NGZ = 192 dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384 support grid NGXF= 288 NGYF= 288 NGZF= 768 ions per type = 64 4 4 1 NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u. SYSTEM = 1 POSCAR = No title Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.1E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.1000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 195.08 1.00 16.00 32.07 Ionic Valenz ZVAL = 10.00 1.00 6.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.30 1.02 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 674.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 42.37 285.90 Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970586 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 11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000 5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000 0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550 length of vectors 11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 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) 0.66062215 0.66296659 0.00073261 0.41105926 0.91280969 0.00064761 0.41089579 0.66300757 0.00076751 0.16060699 0.91290636 0.00097949 0.91054402 0.41295641 0.00081068 0.91096115 0.16262911 0.00122317 0.66087878 0.41284211 0.00089656 0.16084229 0.16297970 0.00087767 0.91065663 0.91293051 0.00110707 0.91039355 0.66312093 0.00059047 0.66064330 0.91289146 0.00079253 0.16070799 0.66298424 0.00055454 0.66083652 0.16264103 0.00101783 0.41108827 0.41263544 0.00074965 0.41097167 0.16267109 0.00089246 0.16079191 0.41271916 0.00053733 0.74424598 0.74586153 0.07985505 0.74473499 0.49550272 0.07981503 0.49454526 0.74604508 0.07970430 0.99411540 0.49575441 0.07941716 0.49460261 0.99559548 0.08004180 0.24460353 0.24567662 0.07978713 0.24438200 0.99629105 0.07963150 0.99472462 0.24548216 0.08001790 0.49463236 0.49553698 0.07948197 0.24410482 0.74590758 0.07953344 0.24419721 0.49550109 0.07913127 0.99417563 0.74574685 0.07969441 0.74485742 0.24516756 0.07997896 0.74429658 0.99557423 0.08015966 0.49462956 0.24533847 0.07986827 0.99458916 0.99528249 0.08044486 0.32795473 0.32771945 0.15696352 0.07730820 0.57833440 0.15642485 0.07743844 0.32806378 0.15735525 0.82766479 0.57816288 0.15740213 0.57785192 0.07827994 0.15794310 0.57791727 0.82867091 0.15784441 0.32766343 0.07897965 0.15783320 0.82746872 0.82934646 0.15761294 0.57862624 0.57886248 0.15684626 0.57936641 0.32763126 0.15682931 0.32789562 0.57893912 0.15616970 0.82970906 0.32704882 0.15749794 0.32659979 0.83142656 0.15679539 0.07792831 0.07863907 0.15803201 0.07786012 0.82882883 0.15777952 0.82853846 0.07807843 0.15813453 0.41168770 0.41042866 0.23413922 0.41150616 0.16077472 0.23712567 0.15995400 0.41031579 0.23494161 0.66186237 0.16084952 0.23666213 0.16090390 0.66200369 0.23469607 0.91098680 0.91145063 0.23738333 0.90932773 0.66229313 0.23547362 0.66103077 0.91169528 0.23724495 0.16103118 0.16098850 0.23713692 0.91116342 0.41139700 0.23694353 0.91150445 0.16109166 0.23745906 0.66328792 0.41118129 0.23512197 0.41107380 0.91281074 0.23701340 0.41119235 0.66598805 0.23341875 0.16118732 0.91246883 0.23713355 0.66138363 0.66217487 0.23705218 0.53465174 0.42679403 0.32618787 0.46782599 0.56933009 0.29906166 0.24766656 0.50459089 0.32964394 0.10633034 0.64400053 0.32859060 0.44393225 0.51230769 0.32076213 0.15111854 0.54775859 0.31832133 0.59450211 0.33549058 0.37762075 0.34553138 0.45494347 0.40291187 0.47379289 0.46022349 0.39653126 position of ions in cartesian coordinates (Angst): 10.99937275 6.36549787 0.02128409 9.61748672 8.76437550 0.01881463 8.23090897 6.36589134 0.02229802 6.84128356 8.76530368 0.02845655 12.38431256 3.96501602 0.02355221 11.00126056 1.56148933 0.03553604 9.61566563 3.96391856 0.02604723 2.68671193 1.56485553 0.02549843 15.15714210 8.76553556 0.03216305 13.76941864 6.36697977 0.01715458 12.38505307 8.76516062 0.02302491 5.45697275 6.36566734 0.01611072 8.22822011 1.56160378 0.02957042 6.84511778 3.96193421 0.02177914 5.45816036 1.56189240 0.02592812 4.07057139 3.96273805 0.01561073 12.38602561 7.16141666 2.31998180 11.00359586 4.75758742 2.31881912 9.61863642 7.16317902 2.31560215 13.76984653 4.76000403 2.30726004 11.00264223 9.55924628 2.32540734 4.07379053 2.35887302 2.31800856 8.23232744 9.56592482 2.31348713 12.38922938 2.35700590 2.32471298 8.23092316 4.75791637 2.30914292 6.84126631 7.16185881 2.31063825 5.45417497 4.75757177 2.29895424 15.15633470 7.16031556 2.31531482 9.61723298 2.35398526 2.32358168 13.77085628 9.55904225 2.32883145 6.84392937 2.35562626 2.32036587 16.54420762 9.55624110 2.33711720 5.45269713 3.14661024 4.56016882 4.06307560 5.55289882 4.54451916 2.67715708 3.14991634 4.57154953 12.38125258 5.55125196 4.57291150 6.84052680 0.75160770 4.58862799 11.00100558 7.95651394 4.58576080 4.07059106 0.75832599 4.58543513 13.77150220 7.96300026 4.57903604 9.62406551 5.55796920 4.55676214 8.23958418 3.14576348 4.55626970 6.84466528 5.55870506 4.53710644 11.01187915 3.14017116 4.57569501 8.22994985 7.98297241 4.55528424 1.29991500 0.75505590 4.59121104 5.45779784 7.95803021 4.58387559 9.61874611 0.74967289 4.59418949 6.83953043 3.94074574 6.80230904 5.45357377 1.54368433 6.88907262 4.04795861 3.93966201 6.82562041 8.22966246 1.54440253 6.87560566 5.45370915 6.35625255 6.81848688 15.15259903 8.75132644 6.89655826 13.75301313 6.35903162 6.84107658 12.38271795 8.75367545 6.89253799 2.67776802 1.54573695 6.88939946 12.38253528 3.95004329 6.88378101 10.99876130 1.54672744 6.89875840 9.63316885 3.94797214 6.83086030 9.61765374 8.76438558 6.88581090 8.25071904 6.39450853 6.78137765 6.84529219 8.76110272 6.88930155 11.00342635 6.35789614 6.88693756 8.29354093 4.09787843 9.47654433 8.34279200 5.46644361 8.68846251 5.54302814 4.84484782 9.57695150 4.74885800 6.18339456 9.54634943 7.76178373 4.91894095 9.31891350 4.71190794 5.25932406 9.24800237 8.45095990 3.22122503 10.97079354 6.35282758 4.36815631 11.70556157 7.80411952 4.41885261 11.52018947 -------------------------------------------------------------------------------------------------------- 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 4612 (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) : 0.4226358E+04 (-0.2538751E+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 -0.000336 electrons x Angstroem Tr[quadrupol] -14388.741978 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006180 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65847231 Ewald energy TEWEN = 353538.91541131 -Hartree energ DENC = -404022.81216957 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.96643106 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00412101 eigenvalues EBANDS = 2468.82327920 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4226.35810235 eV energy without entropy = 4226.35398134 energy(sigma->0) = 4226.35672868 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11032 total energy-change (2. order) :-0.4330924E+04 (-0.3930282E+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 -0.000336 electrons x Angstroem Tr[quadrupol] -14388.741978 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006180 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65847231 Ewald energy TEWEN = 353538.91541131 -Hartree energ DENC = -404022.81216957 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.96643106 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00273012 eigenvalues EBANDS = -1862.09923252 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -104.56580026 eV energy without entropy = -104.56853038 energy(sigma->0) = -104.56671030 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10224 total energy-change (2. order) :-0.3222751E+03 (-0.3014060E+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 -0.000336 electrons x Angstroem Tr[quadrupol] -14388.741978 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006180 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65847231 Ewald energy TEWEN = 353538.91541131 -Hartree energ DENC = -404022.81216957 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.96643106 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01067360 eigenvalues EBANDS = -2184.38223286 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.84085713 eV energy without entropy = -426.85153072 energy(sigma->0) = -426.84441499 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10816 total energy-change (2. order) :-0.8466023E+01 (-0.8363874E+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 -0.000336 electrons x Angstroem Tr[quadrupol] -14388.741978 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006180 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65847231 Ewald energy TEWEN = 353538.91541131 -Hartree energ DENC = -404022.81216957 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.96643106 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01123980 eigenvalues EBANDS = -2192.84882179 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.30687985 eV energy without entropy = -435.31811965 energy(sigma->0) = -435.31062645 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11080 total energy-change (2. order) :-0.2923784E+00 (-0.2916215E+00) number of electron 674.0000010 magnetization 69.8694279 augmentation part 188.2939366 magnetization 53.6497114 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000336 electrons x Angstroem Tr[quadrupol] -14388.741978 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006180 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99533E+01 rms(broyden)= 0.99529E+01 rms(prec ) = 0.10030E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65847231 Ewald energy TEWEN = 353538.91541131 -Hartree energ DENC = -404022.81216957 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.96643106 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01124328 eigenvalues EBANDS = -2193.14120368 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.59925826 eV energy without entropy = -435.61050154 energy(sigma->0) = -435.60300602 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9701 total energy-change (2. order) : 0.4638560E+02 (-0.1113404E+02) number of electron 674.0000011 magnetization 67.2541588 augmentation part 199.4512504 magnetization 50.6558898 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.902275 electrons x Angstroem Tr[quadrupol] -14375.131745 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.023817 eV added-field ion interaction 7.644501 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73743E+01 rms(broyden)= 0.73738E+01 rms(prec ) = 0.79572E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8847 0.8847 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.27297622 Ewald energy TEWEN = 353538.91541131 -Hartree energ DENC = -403174.18403724 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.63452220 PAW double counting = 52068.70954265 -50360.81770474 entropy T*S EENTRO = 0.00445163 eigenvalues EBANDS = -2917.69945330 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.21365795 eV energy without entropy = -389.21810958 energy(sigma->0) = -389.21514182 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11409 total energy-change (2. order) :-0.4350213E+03 (-0.4713596E+02) number of electron 674.0000009 magnetization 65.7841899 augmentation part 181.3222070 magnetization 45.6013099 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -6.637715 electrons x Angstroem Tr[quadrupol] -14392.588986 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.288979 eV added-field ion interaction -115.651480 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15561E+02 rms(broyden)= 0.15561E+02 rms(prec ) = 0.20860E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5828 1.0343 0.1313 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1236.71183402 Ewald energy TEWEN = 353538.91541131 -Hartree energ DENC = -403960.93036102 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.63059361 PAW double counting = 55796.59289920 -54120.09870499 entropy T*S EENTRO = 0.00020209 eigenvalues EBANDS = -2403.00741799 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -824.23491045 eV energy without entropy = -824.23511254 energy(sigma->0) = -824.23497781 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9943 total energy-change (2. order) : 0.3286596E+03 (-0.1060832E+02) number of electron 674.0000010 magnetization 62.8649769 augmentation part 195.3500029 magnetization 51.1577887 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 1.444403 electrons x Angstroem Tr[quadrupol] -14391.737991 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.061036 eV added-field ion interaction 38.095117 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91437E+01 rms(broyden)= 0.91434E+01 rms(prec ) = 0.10209E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6129 1.3624 0.3146 0.1617 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1391.68637347 Ewald energy TEWEN = 353538.91541131 -Hartree energ DENC = -403786.88417560 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.27993585 PAW double counting = 57755.69381652 -56103.38313796 entropy T*S EENTRO = -0.00779810 eigenvalues EBANDS = -2378.82632960 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -495.57527079 eV energy without entropy = -495.56747269 energy(sigma->0) = -495.57267143 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10183 total energy-change (2. order) : 0.5612051E+02 (-0.6639990E+01) number of electron 674.0000010 magnetization 60.1915090 augmentation part 198.8305330 magnetization 48.9759252 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -1.214394 electrons x Angstroem Tr[quadrupol] -14371.920323 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.043145 eV added-field ion interaction -39.275401 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66792E+01 rms(broyden)= 0.66789E+01 rms(prec ) = 0.92795E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7094 1.6900 0.6699 0.3595 0.1183 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1314.33374665 Ewald energy TEWEN = 353538.91541131 -Hartree energ DENC = -403176.69129987 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.07160136 PAW double counting = 60571.65712372 -58949.87202308 entropy T*S EENTRO = -0.01414408 eigenvalues EBANDS = -2829.80580525 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -439.45475593 eV energy without entropy = -439.44061185 energy(sigma->0) = -439.45004123 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10337 total energy-change (2. order) : 0.6779065E+02 (-0.3853372E+01) number of electron 674.0000011 magnetization 57.9307245 augmentation part 199.7484195 magnetization 42.3762356 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -1.903725 electrons x Angstroem Tr[quadrupol] -14401.801486 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.106027 eV added-field ion interaction -61.569462 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24173E+01 rms(broyden)= 0.24172E+01 rms(prec ) = 0.31120E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7172 1.7863 0.6727 0.6727 0.3346 0.1199 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1291.97680361 Ewald energy TEWEN = 353538.91541131 -Hartree energ DENC = -403868.41257187 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.39195764 PAW double counting = 60967.20527869 -59339.55132856 entropy T*S EENTRO = -0.02402648 eigenvalues EBANDS = -2057.11626077 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -371.66410312 eV energy without entropy = -371.64007664 energy(sigma->0) = -371.65609429 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10360 total energy-change (2. order) :-0.3772248E+01 (-0.1448945E+01) number of electron 674.0000011 magnetization 56.3579801 augmentation part 201.2169365 magnetization 39.2071786 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.354606 electrons x Angstroem Tr[quadrupol] -14399.680523 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003679 eV added-field ion interaction -14.642560 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33730E+01 rms(broyden)= 0.33724E+01 rms(prec ) = 0.41938E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7137 2.1252 0.7145 0.5105 0.5105 0.3014 0.1202 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.00605390 Ewald energy TEWEN = 353538.91541131 -Hartree energ DENC = -403757.17576609 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.76257531 PAW double counting = 61608.02839190 -59985.57047628 entropy T*S EENTRO = 0.00469142 eigenvalues EBANDS = -2212.35786639 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.43635159 eV energy without entropy = -375.44104301 energy(sigma->0) = -375.43791540 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10012 total energy-change (2. order) : 0.3129955E+01 (-0.3937189E+00) number of electron 674.0000011 magnetization 55.1694207 augmentation part 200.9939387 magnetization 38.3312578 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.034210 electrons x Angstroem Tr[quadrupol] -14397.212289 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000034 eV added-field ion interaction 1.514699 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18864E+01 rms(broyden)= 0.18864E+01 rms(prec ) = 0.23061E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6760 2.1270 0.5600 0.5600 0.1201 0.6068 0.3023 0.4557 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.16695719 Ewald energy TEWEN = 353538.91541131 -Hartree energ DENC = -403709.37375046 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.37090550 PAW double counting = 62261.98050093 -60645.89263819 entropy T*S EENTRO = 0.00539411 eigenvalues EBANDS = -2265.42981043 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.30639672 eV energy without entropy = -372.31179083 energy(sigma->0) = -372.30819475 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10112 total energy-change (2. order) :-0.2255654E+01 (-0.2150093E+00) number of electron 674.0000011 magnetization 53.8769334 augmentation part 200.9379743 magnetization 38.5259247 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.089954 electrons x Angstroem Tr[quadrupol] -14392.750949 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000237 eV added-field ion interaction 3.446042 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14939E+01 rms(broyden)= 0.14938E+01 rms(prec ) = 0.15896E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6683 2.0621 0.6690 0.6690 0.6230 0.6230 0.1201 0.2900 0.2900 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.09809793 Ewald energy TEWEN = 353538.91541131 -Hartree energ DENC = -403625.37367257 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.87016561 PAW double counting = 62321.65232392 -60706.01155042 entropy T*S EENTRO = -0.00806616 eigenvalues EBANDS = -2350.65539373 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.56205079 eV energy without entropy = -374.55398463 energy(sigma->0) = -374.55936207 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10180 total energy-change (2. order) :-0.3436579E+01 (-0.1077938E+00) number of electron 674.0000011 magnetization 52.7727251 augmentation part 200.8897428 magnetization 36.4938020 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.167553 electrons x Angstroem Tr[quadrupol] -14389.661318 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000821 eV added-field ion interaction 5.418929 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11732E+01 rms(broyden)= 0.11732E+01 rms(prec ) = 0.12915E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6578 2.0265 0.8797 0.8797 0.5168 0.5168 0.4582 0.1201 0.3145 0.2081 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.07040044 Ewald energy TEWEN = 353538.91541131 -Hartree energ DENC = -403568.58904429 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.01164711 PAW double counting = 62184.30193831 -60566.40277539 entropy T*S EENTRO = -0.00213268 eigenvalues EBANDS = -2412.25470814 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.99863003 eV energy without entropy = -377.99649735 energy(sigma->0) = -377.99791914 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10255 total energy-change (2. order) :-0.2780737E+01 (-0.7584869E-01) number of electron 674.0000011 magnetization 49.0742029 augmentation part 200.7510395 magnetization 33.3121018 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.253940 electrons x Angstroem Tr[quadrupol] -14389.416930 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001887 eV added-field ion interaction 5.939815 eV (added to PSCEN) Broyden mixing: rms(total) = 0.97383E+00 rms(broyden)= 0.97382E+00 rms(prec ) = 0.10382E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7393 2.1043 1.2924 1.2924 0.5398 0.5398 0.6564 0.1201 0.3460 0.3016 0.1994 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.59022058 Ewald energy TEWEN = 353538.91541131 -Hartree energ DENC = -403568.59150052 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.99771244 PAW double counting = 62120.44734957 -60500.78748936 entropy T*S EENTRO = -0.00339234 eigenvalues EBANDS = -2415.29831229 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.77936730 eV energy without entropy = -380.77597496 energy(sigma->0) = -380.77823652 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11836 total energy-change (2. order) :-0.8607327E+01 (-0.2403188E+00) number of electron 674.0000011 magnetization 46.7070713 augmentation part 200.5156631 magnetization 32.0196928 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.435376 electrons x Angstroem Tr[quadrupol] -14387.302238 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005545 eV added-field ion interaction 21.874752 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11418E+01 rms(broyden)= 0.11417E+01 rms(prec ) = 0.12814E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7338 2.2271 1.3175 1.3175 0.7638 0.5637 0.5637 0.4228 0.1201 0.2928 0.2814 0.2012 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.52149935 Ewald energy TEWEN = 353538.91541131 -Hartree energ DENC = -403530.84062498 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 360.24706885 PAW double counting = 62243.27981180 -60623.06215261 entropy T*S EENTRO = -0.00590242 eigenvalues EBANDS = -2472.39243855 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.38669393 eV energy without entropy = -389.38079151 energy(sigma->0) = -389.38472645 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10996 total energy-change (2. order) :-0.1934972E+01 (-0.1034877E+00) number of electron 674.0000011 magnetization 45.2370587 augmentation part 200.4429559 magnetization 30.8217385 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.521873 electrons x Angstroem Tr[quadrupol] -14386.339321 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007968 eV added-field ion interaction 30.891922 eV (added to PSCEN) Broyden mixing: rms(total) = 0.93450E+00 rms(broyden)= 0.93448E+00 rms(prec ) = 0.10877E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7245 2.1180 1.4169 1.1043 1.1043 0.5808 0.5808 0.5913 0.1201 0.3162 0.3162 0.2504 0.1945 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1384.53624629 Ewald energy TEWEN = 353538.91541131 -Hartree energ DENC = -403512.54771779 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.25549155 PAW double counting = 62289.18465099 -60668.88030915 entropy T*S EENTRO = -0.01176254 eigenvalues EBANDS = -2500.72430953 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.32166556 eV energy without entropy = -391.30990302 energy(sigma->0) = -391.31774471 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10380 total energy-change (2. order) :-0.2157752E+01 (-0.4103597E-01) number of electron 674.0000011 magnetization 43.6724220 augmentation part 200.3544000 magnetization 29.8660244 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.543336 electrons x Angstroem Tr[quadrupol] -14386.551777 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008637 eV added-field ion interaction 33.783495 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76946E+00 rms(broyden)= 0.76945E+00 rms(prec ) = 0.86296E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7276 1.9988 1.9988 1.0039 1.0039 0.5789 0.5789 0.6373 0.4731 0.1201 0.3385 0.3061 0.2219 0.1981 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1387.42715116 Ewald energy TEWEN = 353538.91541131 -Hartree energ DENC = -403519.25491190 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.64763373 PAW double counting = 62195.80281214 -60574.57919365 entropy T*S EENTRO = -0.01045170 eigenvalues EBANDS = -2498.37850146 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.47941706 eV energy without entropy = -393.46896536 energy(sigma->0) = -393.47593316 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10863 total energy-change (2. order) :-0.2310395E+01 (-0.3657967E-01) number of electron 674.0000011 magnetization 40.0342153 augmentation part 200.3392837 magnetization 26.8654708 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.547850 electrons x Angstroem Tr[quadrupol] -14386.486843 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008781 eV added-field ion interaction 35.698772 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72998E+00 rms(broyden)= 0.72997E+00 rms(prec ) = 0.81184E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7712 2.2738 2.2738 1.1122 1.1122 0.5602 0.5602 0.7573 0.7084 0.1201 0.3345 0.3031 0.2586 0.2267 0.1955 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1389.34228415 Ewald energy TEWEN = 353538.91541131 -Hartree energ DENC = -403517.24598549 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.98111594 PAW double counting = 62104.11192932 -60482.19384895 entropy T*S EENTRO = -0.01337377 eigenvalues EBANDS = -2503.63797806 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -395.78981224 eV energy without entropy = -395.77643848 energy(sigma->0) = -395.78535432 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12107 total energy-change (2. order) :-0.3510630E+01 (-0.1030428E+00) number of electron 674.0000011 magnetization 35.5611539 augmentation part 200.3533796 magnetization 23.6437167 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.564299 electrons x Angstroem Tr[quadrupol] -14386.235939 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009316 eV added-field ion interaction 35.086927 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67617E+00 rms(broyden)= 0.67616E+00 rms(prec ) = 0.74888E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8200 2.5953 2.5953 1.2956 1.2956 0.7488 0.7488 0.5629 0.5629 0.4795 0.1201 0.3144 0.3144 0.2602 0.1967 0.2088 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1388.72990397 Ewald energy TEWEN = 353538.91541131 -Hartree energ DENC = -403514.22516306 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.58105040 PAW double counting = 61998.61027869 -60376.07847773 entropy T*S EENTRO = -0.01303770 eigenvalues EBANDS = -2507.77104139 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.30044220 eV energy without entropy = -399.28740449 energy(sigma->0) = -399.29609630 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12558 total energy-change (2. order) :-0.3893618E+01 (-0.1231646E+00) number of electron 674.0000011 magnetization 28.0893975 augmentation part 200.2815122 magnetization 17.5730742 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.534320 electrons x Angstroem Tr[quadrupol] -14386.380108 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008352 eV added-field ion interaction 28.440281 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56213E+00 rms(broyden)= 0.56212E+00 rms(prec ) = 0.61116E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9362 4.7166 2.2046 1.4783 1.4783 0.8202 0.8202 0.5672 0.5672 0.6026 0.1201 0.3248 0.3248 0.3099 0.2423 0.1959 0.2060 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1382.08422127 Ewald energy TEWEN = 353538.91541131 -Hartree energ DENC = -403523.21147426 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.76368459 PAW double counting = 61904.72506917 -60281.48982224 entropy T*S EENTRO = -0.01319906 eigenvalues EBANDS = -2493.91858479 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.19406069 eV energy without entropy = -403.18086163 energy(sigma->0) = -403.18966100 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13536 total energy-change (2. order) :-0.5721016E+01 (-0.2588616E+00) number of electron 674.0000011 magnetization 24.8020484 augmentation part 200.0283310 magnetization 17.0931260 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.399944 electrons x Angstroem Tr[quadrupol] -14387.964462 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004680 eV added-field ion interaction 16.514681 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49582E+00 rms(broyden)= 0.49579E+00 rms(prec ) = 0.50903E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9451 5.4084 2.2051 1.5313 1.5313 0.8232 0.8232 0.5672 0.5672 0.5574 0.1201 0.3931 0.3361 0.3061 0.2476 0.2476 0.1972 0.2048 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.16229392 Ewald energy TEWEN = 353538.91541131 -Hartree energ DENC = -403564.09076183 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.41676106 PAW double counting = 61769.96009218 -60145.67239727 entropy T*S EENTRO = -0.02166805 eigenvalues EBANDS = -2443.53544147 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.91507684 eV energy without entropy = -408.89340878 energy(sigma->0) = -408.90785415 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11705 total energy-change (2. order) :-0.2290036E+01 (-0.4959595E-01) number of electron 674.0000011 magnetization 23.2921002 augmentation part 199.9538092 magnetization 17.0679234 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.296457 electrons x Angstroem Tr[quadrupol] -14389.082290 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002571 eV added-field ion interaction 11.356923 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49381E+00 rms(broyden)= 0.49380E+00 rms(prec ) = 0.50189E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9082 5.5485 2.2201 1.5469 1.5469 0.8165 0.8165 0.5672 0.5672 0.5283 0.4168 0.3379 0.3053 0.1201 0.2433 0.2433 0.1998 0.2019 0.1204 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.00664414 Ewald energy TEWEN = 353538.91541131 -Hartree energ DENC = -403582.75014591 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.48555421 PAW double counting = 61718.28065622 -60093.87989356 entropy T*S EENTRO = -0.02796731 eigenvalues EBANDS = -2420.18600480 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.20511239 eV energy without entropy = -411.17714508 energy(sigma->0) = -411.19578995 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10705 total energy-change (2. order) :-0.8101359E+00 (-0.1138467E-01) number of electron 674.0000011 magnetization 23.7238386 augmentation part 199.9407705 magnetization 18.2585179 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.228687 electrons x Angstroem Tr[quadrupol] -14389.613096 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001530 eV added-field ion interaction 8.078400 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49186E+00 rms(broyden)= 0.49186E+00 rms(prec ) = 0.49627E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8798 5.4375 2.2002 1.5319 1.5319 0.8281 0.8281 0.5668 0.5668 0.3367 0.5101 0.5101 0.1201 0.3312 0.3025 0.2809 0.2517 0.2052 0.1979 0.1789 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.72916235 Ewald energy TEWEN = 353538.91541131 -Hartree energ DENC = -403590.43318797 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.77498719 PAW double counting = 61692.79858770 -60068.41020492 entropy T*S EENTRO = -0.02900328 eigenvalues EBANDS = -2409.31163397 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.01524828 eV energy without entropy = -411.98624500 energy(sigma->0) = -412.00558052 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10408 total energy-change (2. order) : 0.1286574E+00 (-0.1303082E-02) number of electron 674.0000011 magnetization 25.7118631 augmentation part 199.9473074 magnetization 20.0074567 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.247511 electrons x Angstroem Tr[quadrupol] -14389.437458 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001792 eV added-field ion interaction 8.743374 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48689E+00 rms(broyden)= 0.48689E+00 rms(prec ) = 0.49161E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8981 5.2866 2.1944 1.2474 1.5183 1.5183 0.8392 0.8392 0.5661 0.5661 0.5949 0.5949 0.1201 0.3179 0.3179 0.3083 0.3083 0.2429 0.2068 0.1961 0.1770 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.39387460 Ewald energy TEWEN = 353538.91541131 -Hartree energ DENC = -403588.01250798 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.88011735 PAW double counting = 61700.95942204 -60076.59153982 entropy T*S EENTRO = -0.02924822 eigenvalues EBANDS = -2412.35275342 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.88659084 eV energy without entropy = -411.85734262 energy(sigma->0) = -411.87684143 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11289 total energy-change (2. order) : 0.5455647E+00 (-0.7549896E-02) number of electron 674.0000011 magnetization 28.7269818 augmentation part 199.9931006 magnetization 21.8556242 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.304068 electrons x Angstroem Tr[quadrupol] -14388.664416 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002705 eV added-field ion interaction 10.741281 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46492E+00 rms(broyden)= 0.46491E+00 rms(prec ) = 0.47056E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9834 5.5267 2.8487 2.2167 1.5423 1.5423 0.9075 0.9075 0.5656 0.5656 0.6674 0.6674 0.5180 0.1201 0.3290 0.3290 0.3117 0.2670 0.2432 0.2059 0.1963 0.1739 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.39086869 Ewald energy TEWEN = 353538.91541131 -Hartree energ DENC = -403574.77422160 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.36646612 PAW double counting = 61732.24980794 -60108.02827344 entropy T*S EENTRO = -0.02612071 eigenvalues EBANDS = -2427.38559772 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.34102610 eV energy without entropy = -411.31490539 energy(sigma->0) = -411.33231920 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12188 total energy-change (2. order) : 0.1737874E+00 (-0.1048276E-01) number of electron 674.0000011 magnetization 32.9896285 augmentation part 200.0279177 magnetization 24.5106684 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.344415 electrons x Angstroem Tr[quadrupol] -14387.828509 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003470 eV added-field ion interaction 10.111321 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47478E+00 rms(broyden)= 0.47477E+00 rms(prec ) = 0.48235E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0548 5.7032 4.5904 2.2331 1.5722 1.5722 0.9781 0.9781 0.5659 0.5659 0.6971 0.6971 0.5663 0.1201 0.3530 0.3530 0.3061 0.2874 0.2524 0.2380 0.2057 0.1962 0.1742 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.76014290 Ewald energy TEWEN = 353538.91541131 -Hartree energ DENC = -403561.93225798 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.73494339 PAW double counting = 61755.71902954 -60131.57812607 entropy T*S EENTRO = -0.01115293 eigenvalues EBANDS = -2439.72586221 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.16723873 eV energy without entropy = -411.15608580 energy(sigma->0) = -411.16352109 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13380 total energy-change (2. order) : 0.1692588E+00 (-0.1698367E-01) number of electron 674.0000011 magnetization 33.0569086 augmentation part 200.0245090 magnetization 23.1934343 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.392364 electrons x Angstroem Tr[quadrupol] -14386.969444 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004504 eV added-field ion interaction 10.348330 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62941E+00 rms(broyden)= 0.62940E+00 rms(prec ) = 0.64112E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0004 5.7855 4.2357 2.2275 1.5735 1.5735 0.9792 0.9792 0.5659 0.5659 0.6959 0.6959 0.5705 0.1201 0.3509 0.3509 0.3059 0.2887 0.2518 0.2381 0.2057 0.1963 0.1741 0.0792 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.99611865 Ewald energy TEWEN = 353538.91541131 -Hartree energ DENC = -403550.64928082 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.40178663 PAW double counting = 61779.94355251 -60155.78607557 entropy T*S EENTRO = -0.00814560 eigenvalues EBANDS = -2451.76198034 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.99797990 eV energy without entropy = -410.98983430 energy(sigma->0) = -410.99526470 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10273 total energy-change (2. order) :-0.1035726E+00 (-0.4455703E-03) number of electron 674.0000011 magnetization 26.2968235 augmentation part 200.0250039 magnetization 16.4234975 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.393957 electrons x Angstroem Tr[quadrupol] -14386.943549 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004541 eV added-field ion interaction 10.390348 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63172E+00 rms(broyden)= 0.63172E+00 rms(prec ) = 0.64327E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9639 6.6577 2.2552 2.1751 1.6124 1.6124 0.9601 1.0066 1.0066 0.5659 0.5659 0.7032 0.7032 0.6173 0.1201 0.3871 0.3482 0.3029 0.3029 0.2589 0.2413 0.2058 0.1963 0.1739 0.1534 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.03809983 Ewald energy TEWEN = 353538.91541131 -Hartree energ DENC = -403550.36250877 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.30393812 PAW double counting = 61780.39427425 -60156.22732598 entropy T*S EENTRO = -0.00823042 eigenvalues EBANDS = -2452.10584416 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.10155252 eV energy without entropy = -411.09332210 energy(sigma->0) = -411.09880905 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15871 total energy-change (2. order) :-0.1314279E+01 (-0.4158568E-01) number of electron 674.0000011 magnetization 19.1808178 augmentation part 200.0076460 magnetization 11.3997802 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.184271 electrons x Angstroem Tr[quadrupol] -14389.625922 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000993 eV added-field ion interaction 4.860010 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54406E+00 rms(broyden)= 0.54405E+00 rms(prec ) = 0.55786E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1377 10.4642 2.2158 1.8944 1.8944 1.7358 1.7358 1.0697 1.0697 0.7302 0.7302 0.5661 0.5661 0.5552 0.5552 0.1201 0.3458 0.3458 0.3050 0.3050 0.2559 0.2415 0.2057 0.1963 0.1736 0.1646 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.51130879 Ewald energy TEWEN = 353538.91541131 -Hartree energ DENC = -403587.82539937 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.74317197 PAW double counting = 61715.42283780 -60091.46594828 entropy T*S EENTRO = -0.01615407 eigenvalues EBANDS = -2408.65169303 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.41583156 eV energy without entropy = -412.39967749 energy(sigma->0) = -412.41044687 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16557 total energy-change (2. order) :-0.8723398E+00 (-0.6022440E-01) number of electron 674.0000011 magnetization 11.3172515 augmentation part 199.9647651 magnetization 6.6658864 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.069787 electrons x Angstroem Tr[quadrupol] -14392.769112 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000142 eV added-field ion interaction -1.007708 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66235E+00 rms(broyden)= 0.66234E+00 rms(prec ) = 0.68424E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2477 13.8213 1.9104 1.9104 2.2262 1.8379 1.8379 1.0647 1.0647 0.7303 0.7303 0.5659 0.5659 0.5498 0.5498 0.4213 0.1201 0.3682 0.3185 0.3133 0.2966 0.2578 0.2412 0.2057 0.1963 0.1738 0.1605 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.64444218 Ewald energy TEWEN = 353538.91541131 -Hartree energ DENC = -403626.91872330 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.82746795 PAW double counting = 61617.34695833 -59993.61794813 entropy T*S EENTRO = -0.02692350 eigenvalues EBANDS = -2363.40948951 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.28817136 eV energy without entropy = -413.26124785 energy(sigma->0) = -413.27919686 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16153 total energy-change (2. order) :-0.9506509E+00 (-0.3929079E-01) number of electron 674.0000011 magnetization 7.2613190 augmentation part 199.9325271 magnetization 5.5603315 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.288469 electrons x Angstroem Tr[quadrupol] -14395.639896 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002434 eV added-field ion interaction -2.444044 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60853E+00 rms(broyden)= 0.60852E+00 rms(prec ) = 0.61866E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2731 15.5209 2.2080 1.8566 1.8566 1.8877 1.8877 1.0500 1.0500 0.7313 0.7313 0.5658 0.5658 0.5694 0.5694 0.4129 0.4129 0.1201 0.3319 0.3062 0.2968 0.2624 0.2419 0.1964 0.2063 0.2017 0.1736 0.1594 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.20581382 Ewald energy TEWEN = 353538.91541131 -Hartree energ DENC = -403657.94707984 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.71033308 PAW double counting = 61539.43263992 -59916.07420985 entropy T*S EENTRO = 0.00465639 eigenvalues EBANDS = -2330.43702035 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.23882221 eV energy without entropy = -414.24347860 energy(sigma->0) = -414.24037434 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14050 total energy-change (2. order) : 0.3095298E+00 (-0.6950753E-02) number of electron 674.0000011 magnetization 6.5585468 augmentation part 199.9469611 magnetization 5.4479275 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.377140 electrons x Angstroem Tr[quadrupol] -14396.858143 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004161 eV added-field ion interaction -3.195313 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44628E+00 rms(broyden)= 0.44627E+00 rms(prec ) = 0.45286E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2345 15.6111 2.2019 1.8591 1.8591 1.8870 1.8870 1.0488 1.0488 0.7260 0.7260 0.5658 0.5658 0.5743 0.5743 0.3867 0.3867 0.3309 0.1201 0.3083 0.2914 0.2635 0.2416 0.2058 0.1963 0.1825 0.1825 0.1739 0.1611 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.45281861 Ewald energy TEWEN = 353538.91541131 -Hartree energ DENC = -403669.24898528 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.93305018 PAW double counting = 61513.80278366 -59890.70462315 entropy T*S EENTRO = 0.01633606 eigenvalues EBANDS = -2318.04671710 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.92929240 eV energy without entropy = -413.94562846 energy(sigma->0) = -413.93473776 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10518 total energy-change (2. order) : 0.2309401E+00 (-0.5190605E-03) number of electron 674.0000011 magnetization 7.1388885 augmentation part 199.9505757 magnetization 6.1041053 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.390029 electrons x Angstroem Tr[quadrupol] -14397.021562 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004450 eV added-field ion interaction -3.304508 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40552E+00 rms(broyden)= 0.40552E+00 rms(prec ) = 0.41210E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2257 15.4188 1.9717 1.9717 2.1593 1.8805 1.8805 1.0566 1.0566 0.5987 0.5987 0.5661 0.5661 0.6992 0.6992 0.6072 0.6072 0.1201 0.3827 0.3633 0.3148 0.3148 0.2966 0.2571 0.2412 0.2057 0.1963 0.1738 0.1809 0.1596 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.34333362 Ewald energy TEWEN = 353538.91541131 -Hartree energ DENC = -403669.68918337 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.15392253 PAW double counting = 61515.19847306 -59892.17303553 entropy T*S EENTRO = 0.01494326 eigenvalues EBANDS = -2317.41285047 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.69835227 eV energy without entropy = -413.71329553 energy(sigma->0) = -413.70333335 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11041 total energy-change (2. order) :-0.2653526E+00 (-0.9318167E-03) number of electron 674.0000011 magnetization 6.8809979 augmentation part 199.9605548 magnetization 5.8431057 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.377946 electrons x Angstroem Tr[quadrupol] -14396.792102 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004179 eV added-field ion interaction -3.202139 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40372E+00 rms(broyden)= 0.40372E+00 rms(prec ) = 0.41217E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3037 17.3586 2.1477 2.1477 2.0753 2.0753 1.7735 1.0863 1.0863 0.9618 0.9618 0.7375 0.7375 0.5659 0.5659 0.6126 0.6126 0.4933 0.1201 0.3663 0.3258 0.3067 0.3067 0.2829 0.2540 0.2407 0.2057 0.1963 0.1601 0.1737 0.1711 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.44597503 Ewald energy TEWEN = 353538.91541131 -Hartree energ DENC = -403663.48126538 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.89639711 PAW double counting = 61539.12311544 -59916.24018038 entropy T*S EENTRO = 0.01588696 eigenvalues EBANDS = -2323.58967828 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.96370488 eV energy without entropy = -413.97959184 energy(sigma->0) = -413.96900053 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13234 total energy-change (2. order) :-0.6673971E+00 (-0.3220477E-02) number of electron 674.0000011 magnetization 5.1432815 augmentation part 200.0167067 magnetization 4.1912325 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.381403 electrons x Angstroem Tr[quadrupol] -14396.699301 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004256 eV added-field ion interaction -3.231430 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34441E+00 rms(broyden)= 0.34441E+00 rms(prec ) = 0.35180E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3514 19.6066 2.2405 2.2405 1.9372 1.9372 1.5932 1.1179 1.1179 1.1234 1.1234 0.5658 0.5658 0.7090 0.7090 0.6347 0.6347 0.5097 0.4090 0.1201 0.3492 0.3492 0.3090 0.3090 0.2803 0.2544 0.2408 0.2057 0.1963 0.1738 0.1600 0.1707 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.41660712 Ewald energy TEWEN = 353538.91541131 -Hartree energ DENC = -403646.61351779 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.04459996 PAW double counting = 61604.91722005 -59982.87087228 entropy T*S EENTRO = 0.01611862 eigenvalues EBANDS = -2339.40730227 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.63110197 eV energy without entropy = -414.64722059 energy(sigma->0) = -414.63647485 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12581 total energy-change (2. order) :-0.4009905E+00 (-0.2211510E-02) number of electron 674.0000011 magnetization 3.7950594 augmentation part 200.0594401 magnetization 3.0083102 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.372130 electrons x Angstroem Tr[quadrupol] -14396.320117 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004051 eV added-field ion interaction -17.586759 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25188E+00 rms(broyden)= 0.25187E+00 rms(prec ) = 0.26245E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3901 21.4621 2.3921 2.3921 1.6836 1.6836 1.5730 1.2863 1.2863 1.1645 1.1645 0.7363 0.7363 0.5658 0.5658 0.6488 0.6488 0.5503 0.5503 0.1201 0.3707 0.3374 0.3098 0.3098 0.2850 0.2595 0.2522 0.2407 0.2057 0.1963 0.1738 0.1601 0.1706 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.06148252 Ewald energy TEWEN = 353538.91541131 -Hartree energ DENC = -403637.71818267 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.46685798 PAW double counting = 61619.81067011 -59998.21862600 entropy T*S EENTRO = 0.00958925 eigenvalues EBANDS = -2333.30992826 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.03209245 eV energy without entropy = -415.04168170 energy(sigma->0) = -415.03528887 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11598 total energy-change (2. order) :-0.3363291E+00 (-0.1240268E-02) number of electron 674.0000011 magnetization 3.4055814 augmentation part 200.0897814 magnetization 2.8401027 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.363887 electrons x Angstroem Tr[quadrupol] -14395.896633 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003874 eV added-field ion interaction -22.625712 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18935E+00 rms(broyden)= 0.18935E+00 rms(prec ) = 0.19839E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3802 21.8409 2.4714 2.4714 1.6431 1.6431 1.6268 1.3951 1.3951 1.1371 1.1371 0.7219 0.7219 0.5658 0.5658 0.6484 0.6484 0.5797 0.5797 0.1201 0.3794 0.3794 0.3201 0.3201 0.3004 0.3004 0.2544 0.2412 0.1963 0.2057 0.2318 0.1738 0.1600 0.1708 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.02270631 Ewald energy TEWEN = 353538.91541131 -Hartree energ DENC = -403624.26508100 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.99298137 PAW double counting = 61624.33450087 -60002.95656604 entropy T*S EENTRO = 0.00426526 eigenvalues EBANDS = -2341.36727291 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.36842152 eV energy without entropy = -415.37268678 energy(sigma->0) = -415.36984328 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10688 total energy-change (2. order) :-0.1922003E+00 (-0.5223306E-03) number of electron 674.0000011 magnetization 2.9474841 augmentation part 200.1013110 magnetization 2.4493741 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.345384 electrons x Angstroem Tr[quadrupol] -14395.480223 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003490 eV added-field ion interaction -23.536281 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16258E+00 rms(broyden)= 0.16258E+00 rms(prec ) = 0.17060E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3800 22.1447 2.5849 2.5849 1.6237 1.6237 1.6990 1.5471 1.5471 1.0955 1.0955 0.7518 0.7518 0.5659 0.5659 0.6757 0.6757 0.6528 0.6528 0.4925 0.1201 0.3781 0.3222 0.3222 0.3102 0.2972 0.2571 0.2507 0.2405 0.2057 0.1963 0.1601 0.1738 0.1704 0.1837 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.11252157 Ewald energy TEWEN = 353538.91541131 -Hartree energ DENC = -403612.27643493 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.73737441 PAW double counting = 61632.43365836 -60011.11997270 entropy T*S EENTRO = 0.00238234 eigenvalues EBANDS = -2352.31619550 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.56062184 eV energy without entropy = -415.56300417 energy(sigma->0) = -415.56141595 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11198 total energy-change (2. order) :-0.3527637E+00 (-0.7546292E-03) number of electron 674.0000011 magnetization 2.1804523 augmentation part 200.1164146 magnetization 1.7712179 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.316175 electrons x Angstroem Tr[quadrupol] -14394.939467 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002925 eV added-field ion interaction -21.545784 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12605E+00 rms(broyden)= 0.12605E+00 rms(prec ) = 0.13221E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3844 22.4893 2.7492 2.7492 1.6256 1.6256 1.7798 1.6255 1.6255 1.0666 1.0666 0.8116 0.8116 0.5659 0.5659 0.7507 0.7507 0.6563 0.6563 0.5332 0.1201 0.3961 0.3715 0.3335 0.3088 0.3088 0.2856 0.2564 0.2409 0.2486 0.2057 0.1963 0.1600 0.1738 0.1707 0.1707 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.10358401 Ewald energy TEWEN = 353538.91541131 -Hartree energ DENC = -403592.98441344 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.29850103 PAW double counting = 61646.25239421 -60024.99678787 entropy T*S EENTRO = 0.00140655 eigenvalues EBANDS = -2373.45411467 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.91338555 eV energy without entropy = -415.91479210 energy(sigma->0) = -415.91385440 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11664 total energy-change (2. order) :-0.3265804E+00 (-0.9692432E-03) number of electron 674.0000011 magnetization 1.5461185 augmentation part 200.1371961 magnetization 1.2839650 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.267663 electrons x Angstroem Tr[quadrupol] -14394.262773 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002096 eV added-field ion interaction -17.441318 eV (added to PSCEN) Broyden mixing: rms(total) = 0.94279E-01 rms(broyden)= 0.94278E-01 rms(prec ) = 0.10641E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3887 22.7517 3.0670 3.0670 1.6478 1.6478 1.6074 1.6074 1.3956 1.3956 1.0019 0.8797 0.8797 0.8133 0.8133 0.5658 0.5658 0.6514 0.6514 0.5796 0.4909 0.1201 0.3865 0.3473 0.3238 0.3122 0.3122 0.2920 0.2549 0.2405 0.2456 0.2057 0.1963 0.1601 0.1738 0.1710 0.1696 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.20887823 Ewald energy TEWEN = 353538.91541131 -Hartree energ DENC = -403567.06552207 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.86326367 PAW double counting = 61656.28393765 -60035.04199272 entropy T*S EENTRO = -0.00029468 eigenvalues EBANDS = -2403.35428068 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.23996598 eV energy without entropy = -416.23967130 energy(sigma->0) = -416.23986775 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11904 total energy-change (2. order) :-0.1508101E+00 (-0.1002120E-02) number of electron 674.0000011 magnetization 1.1490453 augmentation part 200.1619022 magnetization 1.0102047 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.214868 electrons x Angstroem Tr[quadrupol] -14393.394021 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001351 eV added-field ion interaction -13.360051 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59564E-01 rms(broyden)= 0.59562E-01 rms(prec ) = 0.65918E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4007 23.0098 3.3522 3.3522 1.6642 1.6642 1.8081 1.8081 1.3613 1.3613 0.9359 0.9359 0.9685 0.8198 0.8198 0.5658 0.5658 0.6866 0.6866 0.6104 0.5609 0.1201 0.3991 0.3991 0.3282 0.3282 0.3042 0.3042 0.2864 0.2552 0.2406 0.2467 0.2057 0.1963 0.1601 0.1738 0.1707 0.1700 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.29089054 Ewald energy TEWEN = 353538.91541131 -Hartree energ DENC = -403538.91820166 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.60087899 PAW double counting = 61672.34645204 -60051.18823809 entropy T*S EENTRO = -0.00134687 eigenvalues EBANDS = -2435.38725560 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.39077605 eV energy without entropy = -416.38942917 energy(sigma->0) = -416.39032709 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12632 total energy-change (2. order) :-0.6651060E-01 (-0.1623095E-02) number of electron 674.0000011 magnetization 0.9295243 augmentation part 200.1877962 magnetization 0.8582430 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.133824 electrons x Angstroem Tr[quadrupol] -14391.941396 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000524 eV added-field ion interaction -7.522358 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48423E-01 rms(broyden)= 0.48418E-01 rms(prec ) = 0.49840E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4122 23.4298 3.5124 2.9203 2.9203 1.6701 1.6701 1.4862 1.4862 1.3000 1.3000 0.8903 0.8903 0.8165 0.8165 0.5658 0.5658 0.7216 0.7002 0.7002 0.6123 0.4717 0.1201 0.3993 0.3517 0.3350 0.3084 0.3084 0.2882 0.2882 0.2548 0.2406 0.2450 0.2057 0.1963 0.1601 0.1738 0.1708 0.1699 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.12941059 Ewald energy TEWEN = 353538.91541131 -Hartree energ DENC = -403497.44450032 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.41981039 PAW double counting = 61694.86432497 -60073.74033166 entropy T*S EENTRO = -0.00162928 eigenvalues EBANDS = -2482.55041597 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.45728664 eV energy without entropy = -416.45565736 energy(sigma->0) = -416.45674355 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12013 total energy-change (2. order) :-0.4491063E-01 (-0.1103708E-02) number of electron 674.0000011 magnetization 0.6626526 augmentation part 200.2000663 magnetization 0.6006102 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.063007 electrons x Angstroem Tr[quadrupol] -14390.640069 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000116 eV added-field ion interaction -2.977717 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52064E-01 rms(broyden)= 0.52060E-01 rms(prec ) = 0.56189E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4282 23.6768 4.6121 2.8300 2.8300 1.6716 1.6716 1.5299 1.5299 1.3823 1.3823 0.9129 0.9129 0.9049 0.8145 0.8145 0.5658 0.5658 0.6585 0.6585 0.6151 0.5510 0.4054 0.4054 0.1201 0.3421 0.3364 0.3095 0.3095 0.2921 0.2704 0.2548 0.2406 0.2459 0.2057 0.1963 0.1601 0.1738 0.1708 0.1699 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.67445904 Ewald energy TEWEN = 353538.91541131 -Hartree energ DENC = -403463.75556300 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.31637954 PAW double counting = 61700.32795905 -60079.10136943 entropy T*S EENTRO = -0.00128474 eigenvalues EBANDS = -2520.82882236 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.50219727 eV energy without entropy = -416.50091253 energy(sigma->0) = -416.50176902 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10995 total energy-change (2. order) :-0.8419084E-01 (-0.3611545E-03) number of electron 674.0000011 magnetization 0.2936513 augmentation part 200.2031065 magnetization 0.2489902 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.033905 electrons x Angstroem Tr[quadrupol] -14390.036008 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000034 eV added-field ion interaction -1.501166 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44257E-01 rms(broyden)= 0.44256E-01 rms(prec ) = 0.49708E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4544 23.7632 6.1788 2.7416 2.7416 1.6715 1.6715 1.7952 1.3958 1.3958 1.2836 1.2836 0.9105 0.9105 0.8636 0.8636 0.5658 0.5658 0.6657 0.6657 0.6450 0.5852 0.4599 0.1201 0.4098 0.3784 0.3304 0.3304 0.3073 0.3073 0.2917 0.1963 0.2057 0.2604 0.2552 0.2406 0.2453 0.1601 0.1738 0.1707 0.1699 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.15109340 Ewald energy TEWEN = 353538.91541131 -Hartree energ DENC = -403450.25047974 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.20920705 PAW double counting = 61697.85105356 -60076.60633868 entropy T*S EENTRO = -0.00133518 eigenvalues EBANDS = -2535.80563316 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.58638811 eV energy without entropy = -416.58505293 energy(sigma->0) = -416.58594305 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11819 total energy-change (2. order) :-0.1192233E+00 (-0.7234303E-03) number of electron 674.0000011 magnetization 0.1592488 augmentation part 200.2075307 magnetization 0.1467064 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.002884 electrons x Angstroem Tr[quadrupol] -14389.223915 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.119072 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38702E-01 rms(broyden)= 0.38700E-01 rms(prec ) = 0.41495E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4711 23.8164 7.4185 2.8489 2.8489 1.6719 1.6719 1.9850 1.4532 1.4532 1.1871 1.1871 0.8891 0.8891 0.8788 0.8788 0.5658 0.5658 0.6795 0.6795 0.6953 0.5780 0.5780 0.4066 0.4066 0.1201 0.3429 0.3429 0.3084 0.3084 0.3017 0.2875 0.1963 0.2057 0.2559 0.2406 0.2510 0.2457 0.1601 0.1738 0.1707 0.1699 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.53322021 Ewald energy TEWEN = 353538.91541131 -Hartree energ DENC = -403433.19959328 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.05487331 PAW double counting = 61702.88295650 -60081.71391658 entropy T*S EENTRO = -0.00170104 eigenvalues EBANDS = -2554.12749513 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.70561139 eV energy without entropy = -416.70391035 energy(sigma->0) = -416.70504438 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11178 total energy-change (2. order) :-0.5917637E-01 (-0.3177217E-03) number of electron 674.0000011 magnetization 0.0326476 augmentation part 200.2069096 magnetization 0.0367404 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.008727 electrons x Angstroem Tr[quadrupol] -14388.782946 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction 0.334336 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30472E-01 rms(broyden)= 0.30472E-01 rms(prec ) = 0.32680E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4763 23.9826 7.9601 2.9073 2.9073 1.6718 1.6718 1.9744 1.5369 1.5369 1.1782 1.1782 0.9194 0.9194 0.8440 0.8440 0.8963 0.5658 0.5658 0.7064 0.6510 0.6510 0.5719 0.4500 0.4500 0.1201 0.3945 0.3488 0.3369 0.3092 0.3092 0.2894 0.2894 0.1963 0.2057 0.2551 0.2406 0.2455 0.2487 0.1601 0.1738 0.1707 0.1699 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.98662674 Ewald energy TEWEN = 353538.91541131 -Hartree energ DENC = -403424.44717853 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.98714026 PAW double counting = 61706.17539275 -60085.01488446 entropy T*S EENTRO = -0.00163776 eigenvalues EBANDS = -2563.31629139 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.76478776 eV energy without entropy = -416.76314999 energy(sigma->0) = -416.76424184 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10930 total energy-change (2. order) :-0.4169645E-01 (-0.1675262E-03) number of electron 674.0000011 magnetization -0.1349599 augmentation part 200.2038392 magnetization -0.1059329 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.005413 electrons x Angstroem Tr[quadrupol] -14388.649643 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction 0.191220 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25243E-01 rms(broyden)= 0.25243E-01 rms(prec ) = 0.27013E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4865 24.1872 8.5602 2.8591 2.8591 2.1598 1.6713 1.6713 1.6438 1.6438 1.3037 1.3037 0.9577 0.9577 0.8446 0.8446 0.8220 0.8220 0.5658 0.5658 0.6521 0.6521 0.5475 0.5475 0.4364 0.4364 0.1201 0.3674 0.3330 0.3330 0.3083 0.3083 0.2937 0.2772 0.1963 0.2057 0.2553 0.2406 0.2484 0.2446 0.1601 0.1738 0.1707 0.1699 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.84351192 Ewald energy TEWEN = 353538.91541131 -Hartree energ DENC = -403422.68009781 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.95082339 PAW double counting = 61703.82664718 -60082.64416193 entropy T*S EENTRO = -0.00147287 eigenvalues EBANDS = -2564.96777871 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.80648420 eV energy without entropy = -416.80501134 energy(sigma->0) = -416.80599325 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11256 total energy-change (2. order) :-0.4541869E-01 (-0.1463261E-03) number of electron 674.0000011 magnetization -0.1588966 augmentation part 200.1997358 magnetization -0.0997432 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.001930 electrons x Angstroem Tr[quadrupol] -14388.532545 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.068190 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23391E-01 rms(broyden)= 0.23391E-01 rms(prec ) = 0.24858E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5016 24.2727 9.3002 2.9090 2.9090 2.3288 1.6717 1.6717 1.7619 1.7619 1.3595 1.3595 0.9532 0.9532 0.8602 0.8602 0.8979 0.8979 0.5658 0.5658 0.6495 0.6495 0.6020 0.6020 0.4845 0.4245 0.4245 0.1201 0.3439 0.3439 0.3164 0.3089 0.3089 0.2894 0.2764 0.1963 0.2057 0.2551 0.2406 0.2450 0.2470 0.1601 0.1738 0.1707 0.1699 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.58410227 Ewald energy TEWEN = 353538.91541131 -Hartree energ DENC = -403421.89941493 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.91040568 PAW double counting = 61701.69166772 -60080.50345195 entropy T*S EENTRO = -0.00141303 eigenvalues EBANDS = -2565.49984329 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.85190290 eV energy without entropy = -416.85048987 energy(sigma->0) = -416.85143189 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11414 total energy-change (2. order) :-0.4780418E-01 (-0.1129228E-03) number of electron 674.0000011 magnetization -0.1689451 augmentation part 200.1935228 magnetization -0.1098104 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.013325 electrons x Angstroem Tr[quadrupol] -14388.469838 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000005 eV added-field ion interaction -0.470703 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21034E-01 rms(broyden)= 0.21034E-01 rms(prec ) = 0.23291E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5221 24.4533 8.9014 2.7867 2.1571 2.1571 1.6174 1.6174 2.0142 1.1751 1.1751 0.8686 0.8686 0.9526 0.9526 0.8188 0.6645 0.6645 0.5901 0.5901 0.5308 0.4346 0.4346 0.3665 0.3665 0.3262 0.1602 0.1602 0.1739 0.1704 0.1704 0.1970 0.2056 0.3101 0.3019 0.2916 0.2730 0.2402 0.2526 0.2471 0.2452 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.18158448 Ewald energy TEWEN = 353538.91541131 -Hartree energ DENC = -403422.59484431 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.87355371 PAW double counting = 61700.97883260 -60079.78121486 entropy T*S EENTRO = -0.00146941 eigenvalues EBANDS = -2564.42219391 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.89970708 eV energy without entropy = -416.89823767 energy(sigma->0) = -416.89921727 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11693 total energy-change (2. order) :-0.1841417E-01 (-0.1033794E-03) number of electron 674.0000011 magnetization -0.0736257 augmentation part 200.1851704 magnetization -0.0181411 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.040444 electrons x Angstroem Tr[quadrupol] -14388.685249 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000048 eV added-field ion interaction -1.428699 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12602E-01 rms(broyden)= 0.12601E-01 rms(prec ) = 0.13937E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5378 24.1258 10.2085 2.8256 2.3698 2.3698 1.5961 1.5961 1.9615 1.3238 1.3238 0.9889 0.9889 0.8684 0.8684 0.7078 0.7078 0.6633 0.6633 0.5966 0.5966 0.4600 0.4600 0.3793 0.3783 0.3293 0.3293 0.1541 0.1578 0.1739 0.1704 0.1704 0.1968 0.2056 0.3064 0.2951 0.2829 0.2667 0.2402 0.2527 0.2470 0.2449 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.22354541 Ewald energy TEWEN = 353538.91541131 -Hartree energ DENC = -403430.01477116 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.88378638 PAW double counting = 61692.44057046 -60071.19771428 entropy T*S EENTRO = -0.00143003 eigenvalues EBANDS = -2556.11815266 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.91812125 eV energy without entropy = -416.91669122 energy(sigma->0) = -416.91764457 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10934 total energy-change (2. order) :-0.3159426E-01 (-0.4093253E-04) number of electron 674.0000011 magnetization -0.0248221 augmentation part 200.1809539 magnetization 0.0058745 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.048435 electrons x Angstroem Tr[quadrupol] -14388.706726 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000069 eV added-field ion interaction -1.710986 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76012E-02 rms(broyden)= 0.76004E-02 rms(prec ) = 0.82994E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5285 24.0226 10.6410 2.8670 2.4792 2.4792 1.6005 1.6005 1.8901 1.3684 1.3684 1.0219 1.0219 0.8627 0.8627 0.7589 0.7589 0.6707 0.6707 0.5817 0.5817 0.4540 0.4540 0.4526 0.1363 0.3814 0.3667 0.1615 0.1739 0.1706 0.1700 0.1966 0.2057 0.3229 0.3229 0.3078 0.2909 0.2796 0.2402 0.2562 0.2525 0.2473 0.2445 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.94123786 Ewald energy TEWEN = 353538.91541131 -Hartree energ DENC = -403431.86675539 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.86201191 PAW double counting = 61691.76525016 -60070.51784286 entropy T*S EENTRO = -0.00155559 eigenvalues EBANDS = -2553.99810622 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.94971551 eV energy without entropy = -416.94815992 energy(sigma->0) = -416.94919698 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10338 total energy-change (2. order) :-0.1152463E-01 (-0.1633459E-04) number of electron 674.0000011 magnetization -0.0490608 augmentation part 200.1793030 magnetization -0.0318967 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.056568 electrons x Angstroem Tr[quadrupol] -14388.763977 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000094 eV added-field ion interaction -1.998288 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52711E-02 rms(broyden)= 0.52705E-02 rms(prec ) = 0.61746E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5234 24.1132 10.8653 2.9303 2.5499 2.5499 1.5921 1.5921 1.8953 1.4092 1.4092 1.0617 1.0617 0.8606 0.8606 0.7884 0.7884 0.6804 0.6804 0.6155 0.5886 0.5886 0.4703 0.4703 0.1465 0.3823 0.3769 0.1592 0.1739 0.1704 0.1703 0.1967 0.2057 0.3374 0.3374 0.3091 0.3091 0.2913 0.2778 0.2402 0.2556 0.2519 0.2461 0.2448 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.65391091 Ewald energy TEWEN = 353538.91541131 -Hartree energ DENC = -403433.86101658 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.85663934 PAW double counting = 61690.53149134 -60069.28588836 entropy T*S EENTRO = -0.00158223 eigenvalues EBANDS = -2551.72083917 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.96124014 eV energy without entropy = -416.95965791 energy(sigma->0) = -416.96071273 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9443 total energy-change (2. order) :-0.7736935E-02 (-0.9526134E-05) number of electron 674.0000011 magnetization -0.0595254 augmentation part 200.1806059 magnetization -0.0411019 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.064759 electrons x Angstroem Tr[quadrupol] -14388.820924 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000123 eV added-field ion interaction -2.287616 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57129E-02 rms(broyden)= 0.57125E-02 rms(prec ) = 0.71746E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5432 24.2213 11.4025 3.2878 2.7867 2.2675 2.2675 1.5845 1.5845 1.5039 1.5039 1.0842 1.0842 0.8584 0.8584 0.9635 0.7991 0.7991 0.6731 0.6731 0.5846 0.5846 0.5382 0.4636 0.4636 0.3811 0.3811 0.1557 0.1557 0.1739 0.1704 0.1704 0.1968 0.2057 0.3320 0.3320 0.3094 0.2912 0.2999 0.2748 0.2401 0.2523 0.2487 0.2435 0.2461 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.36455424 Ewald energy TEWEN = 353538.91541131 -Hartree energ DENC = -403435.20428999 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.84947037 PAW double counting = 61688.74879706 -60067.50801435 entropy T*S EENTRO = -0.00156989 eigenvalues EBANDS = -2550.08396913 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.96897707 eV energy without entropy = -416.96740719 energy(sigma->0) = -416.96845378 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9332 total energy-change (2. order) :-0.4266136E-02 (-0.9071921E-05) number of electron 674.0000011 magnetization -0.0215404 augmentation part 200.1817167 magnetization -0.0040594 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.071451 electrons x Angstroem Tr[quadrupol] -14388.867641 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000149 eV added-field ion interaction -2.524022 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51285E-02 rms(broyden)= 0.51283E-02 rms(prec ) = 0.62848E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2921 15.5014 8.4997 3.2500 2.2054 1.5395 1.5395 1.8607 1.8607 1.4770 1.4770 1.0001 1.0001 0.9935 0.6735 0.6735 0.6600 0.6553 0.5314 0.5139 0.5139 0.4023 0.3819 0.3641 0.1594 0.1696 0.1708 0.1735 0.1977 0.2100 0.3299 0.3049 0.3049 0.2937 0.2902 0.2735 0.2350 0.2569 0.2495 0.2440 0.2459 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.12812152 Ewald energy TEWEN = 353538.91541131 -Hartree energ DENC = -403436.30445465 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.84550602 PAW double counting = 61687.67724964 -60066.43820835 entropy T*S EENTRO = -0.00156628 eigenvalues EBANDS = -2548.74593573 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.97324321 eV energy without entropy = -416.97167693 energy(sigma->0) = -416.97272112 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7671 total energy-change (2. order) :-0.2176505E-03 (-0.3206631E-05) number of electron 674.0000011 magnetization 0.0007532 augmentation part 200.1823534 magnetization 0.0084882 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.071788 electrons x Angstroem Tr[quadrupol] -14388.896414 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000151 eV added-field ion interaction -2.321722 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21507E-02 rms(broyden)= 0.21503E-02 rms(prec ) = 0.24085E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3243 15.9083 9.3472 3.6177 2.2546 1.5653 1.5653 1.8889 1.5622 1.5622 1.4249 1.4249 1.0833 1.0833 0.6953 0.6953 0.6743 0.6743 0.5782 0.5083 0.4924 0.4924 0.4124 0.3665 0.3665 0.1564 0.1796 0.1735 0.1699 0.1699 0.2028 0.3138 0.3138 0.2938 0.2853 0.2853 0.2723 0.2585 0.2414 0.2460 0.2460 0.2449 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.33041975 Ewald energy TEWEN = 353538.91541131 -Hartree energ DENC = -403436.67673928 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.84689726 PAW double counting = 61687.52692245 -60066.28246820 entropy T*S EENTRO = -0.00157823 eigenvalues EBANDS = -2548.58295923 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.97346086 eV energy without entropy = -416.97188263 energy(sigma->0) = -416.97293478 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7368 total energy-change (2. order) :-0.8874333E-03 (-0.2411022E-05) number of electron 674.0000011 magnetization -0.0000214 augmentation part 200.1815244 magnetization 0.0019923 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.077055 electrons x Angstroem Tr[quadrupol] -14388.826646 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000174 eV added-field ion interaction -4.791131 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23380E-02 rms(broyden)= 0.23377E-02 rms(prec ) = 0.32797E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3345 15.8961 9.8145 3.9793 2.3685 1.5745 1.5745 1.8959 1.7464 1.7464 1.3475 1.3475 1.1021 1.1021 0.7024 0.7024 0.6819 0.6819 0.5993 0.5189 0.5189 0.4832 0.4832 0.3945 0.3537 0.3537 0.1558 0.1669 0.1704 0.1739 0.1731 0.2036 0.3206 0.3206 0.3132 0.2921 0.2876 0.2731 0.2372 0.2442 0.2458 0.2480 0.2526 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.86098810 Ewald energy TEWEN = 353538.91541131 -Hartree energ DENC = -403437.93569910 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.84993515 PAW double counting = 61688.03125326 -60066.79246751 entropy T*S EENTRO = -0.00158801 eigenvalues EBANDS = -2544.85281481 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.97434829 eV energy without entropy = -416.97276029 energy(sigma->0) = -416.97381896 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7083 total energy-change (2. order) :-0.7044783E-03 (-0.1748932E-05) number of electron 674.0000011 magnetization -0.0124606 augmentation part 200.1813662 magnetization -0.0111166 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.080460 electrons x Angstroem Tr[quadrupol] -14388.852870 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000189 eV added-field ion interaction -5.242901 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11687E-02 rms(broyden)= 0.11682E-02 rms(prec ) = 0.15199E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3344 16.0178 10.1080 4.1149 2.3859 1.5736 1.5736 1.8871 1.7871 1.7871 1.4183 1.4183 1.0773 1.0773 0.6932 0.6932 0.7429 0.6798 0.6277 0.5900 0.5404 0.5141 0.5141 0.4250 0.1516 0.3786 0.1630 0.1701 0.1717 0.1736 0.3606 0.2036 0.3242 0.3242 0.3211 0.3107 0.2925 0.2871 0.2731 0.2384 0.2521 0.2476 0.2459 0.2442 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.40920227 Ewald energy TEWEN = 353538.91541131 -Hartree energ DENC = -403438.93969811 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.85171280 PAW double counting = 61688.05493151 -60066.81831722 entropy T*S EENTRO = -0.00158355 eigenvalues EBANDS = -2543.39734511 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.97505277 eV energy without entropy = -416.97346922 energy(sigma->0) = -416.97452492 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6728 total energy-change (2. order) :-0.4997705E-03 (-0.9919554E-06) number of electron 674.0000011 magnetization -0.0138197 augmentation part 200.1815670 magnetization -0.0101831 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.081949 electrons x Angstroem Tr[quadrupol] -14388.871527 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000196 eV added-field ion interaction -5.339942 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11652E-02 rms(broyden)= 0.11648E-02 rms(prec ) = 0.12667E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3273 16.0215 10.3710 4.1474 2.2534 1.5741 1.5741 1.9433 1.8814 1.8814 1.4401 1.4401 1.0862 1.0862 0.6946 0.6946 0.8292 0.6780 0.6364 0.6364 0.5930 0.5122 0.4903 0.4903 0.1298 0.4013 0.1604 0.1700 0.1712 0.1736 0.3627 0.3627 0.2035 0.3168 0.3168 0.3200 0.2957 0.2889 0.2386 0.2519 0.2443 0.2457 0.2475 0.2759 0.2710 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.31215381 Ewald energy TEWEN = 353538.91541131 -Hartree energ DENC = -403439.37472484 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.85186237 PAW double counting = 61687.96863029 -60066.73157779 entropy T*S EENTRO = -0.00158062 eigenvalues EBANDS = -2542.86636040 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.97555254 eV energy without entropy = -416.97397193 energy(sigma->0) = -416.97502567 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5281 total energy-change (2. order) :-0.2138495E-03 (-0.4128290E-06) number of electron 674.0000011 magnetization -0.0053122 augmentation part 200.1815768 magnetization -0.0012371 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.082910 electrons x Angstroem Tr[quadrupol] -14388.867006 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000201 eV added-field ion interaction -5.649943 eV (added to PSCEN) Broyden mixing: rms(total) = 0.96054E-03 rms(broyden)= 0.96011E-03 rms(prec ) = 0.10224E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2108 11.7380 8.0189 4.0513 1.5707 1.5707 2.0005 2.0005 1.7572 1.7572 1.3020 0.9151 0.9151 0.8438 0.8380 0.8380 0.6425 0.6425 0.5326 0.5326 0.5472 0.4439 0.1353 0.3891 0.3594 0.3594 0.1595 0.1732 0.1698 0.1709 0.3350 0.3247 0.3038 0.2926 0.2869 0.2732 0.2575 0.2506 0.2422 0.2451 0.2451 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.00214799 Ewald energy TEWEN = 353538.91541131 -Hartree energ DENC = -403439.61079409 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.85216527 PAW double counting = 61688.07105550 -60066.83402678 entropy T*S EENTRO = -0.00157793 eigenvalues EBANDS = -2542.32078098 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.97576639 eV energy without entropy = -416.97418847 energy(sigma->0) = -416.97524042 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5674 total energy-change (2. order) :-0.1889486E-03 (-0.3034638E-06) number of electron 674.0000011 magnetization -0.0007314 augmentation part 200.1814381 magnetization 0.0014728 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.083744 electrons x Angstroem Tr[quadrupol] -14388.875176 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000205 eV added-field ion interaction -5.706783 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71078E-03 rms(broyden)= 0.71020E-03 rms(prec ) = 0.88093E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2211 11.7859 7.9868 4.4511 2.2784 2.2784 1.6066 1.6066 1.7972 1.7972 1.3048 0.9103 0.9103 0.9044 0.9044 0.7830 0.7085 0.5952 0.5952 0.5662 0.4779 0.4512 0.4512 0.1329 0.3793 0.3793 0.1593 0.1731 0.1698 0.1708 0.3374 0.3224 0.3167 0.2924 0.2856 0.2856 0.2727 0.2508 0.2508 0.2441 0.2451 0.2451 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.94530387 Ewald energy TEWEN = 353538.91541131 -Hartree energ DENC = -403439.88872275 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.85270808 PAW double counting = 61688.18505173 -60066.94759192 entropy T*S EENTRO = -0.00158084 eigenvalues EBANDS = -2541.98716813 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.97595534 eV energy without entropy = -416.97437450 energy(sigma->0) = -416.97542839 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4852 total energy-change (2. order) :-0.1429231E-03 (-0.2428639E-06) number of electron 674.0000011 magnetization -0.0039511 augmentation part 200.1814478 magnetization -0.0030326 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.084761 electrons x Angstroem Tr[quadrupol] -14388.889744 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000210 eV added-field ion interaction -5.776056 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47831E-03 rms(broyden)= 0.47746E-03 rms(prec ) = 0.58447E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2206 11.8455 7.8917 4.6645 2.3982 2.3982 1.6005 1.6005 1.8508 1.8508 1.2389 1.2389 0.9030 0.9030 0.8721 0.8075 0.6647 0.6065 0.6065 0.5709 0.5222 0.5222 0.1317 0.4354 0.4119 0.1602 0.1732 0.1698 0.1708 0.3677 0.3597 0.3180 0.3180 0.3200 0.2951 0.2925 0.2829 0.2729 0.2384 0.2546 0.2457 0.2457 0.2454 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.87602683 Ewald energy TEWEN = 353538.91541131 -Hartree energ DENC = -403440.27783206 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.85328431 PAW double counting = 61688.19463988 -60066.95699435 entropy T*S EENTRO = -0.00158589 eigenvalues EBANDS = -2541.52968161 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.97609826 eV energy without entropy = -416.97451237 energy(sigma->0) = -416.97556963 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) :-0.9825227E-04 (-0.1196005E-06) number of electron 674.0000011 magnetization 0.0003722 augmentation part 200.1815220 magnetization 0.0017829 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.085254 electrons x Angstroem Tr[quadrupol] -14388.897311 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000213 eV added-field ion interaction -5.809619 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34900E-03 rms(broyden)= 0.34783E-03 rms(prec ) = 0.42481E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2316 11.9070 8.0024 4.8170 2.5911 2.5911 1.6000 1.6000 1.8686 1.8686 1.3720 1.3720 0.9085 0.9085 0.8757 0.7862 0.7862 0.6230 0.6230 0.5977 0.5977 0.5315 0.4948 0.4252 0.1283 0.3850 0.3733 0.1603 0.1731 0.1698 0.1708 0.3509 0.3280 0.3158 0.2935 0.2935 0.2939 0.2785 0.2729 0.2354 0.2531 0.2454 0.2454 0.2449 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.84246083 Ewald energy TEWEN = 353538.91541131 -Hartree energ DENC = -403440.46468385 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.85337918 PAW double counting = 61688.08055906 -60066.84255251 entropy T*S EENTRO = -0.00158236 eigenvalues EBANDS = -2541.30982150 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.97619652 eV energy without entropy = -416.97461416 energy(sigma->0) = -416.97566906 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3697 total energy-change (2. order) :-0.6013991E-04 (-0.9315334E-07) number of electron 674.0000011 magnetization -0.0008318 augmentation part 200.1814466 magnetization -0.0005275 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.085682 electrons x Angstroem Tr[quadrupol] -14388.904973 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000215 eV added-field ion interaction -5.838843 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19213E-03 rms(broyden)= 0.19001E-03 rms(prec ) = 0.22128E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2360 12.1029 8.0272 4.9246 2.6674 2.6674 1.5823 1.5823 1.8921 1.8921 1.6675 1.3922 0.9122 0.9122 0.9206 0.8209 0.7666 0.6315 0.6315 0.6579 0.6579 0.5759 0.1246 0.4725 0.4221 0.4221 0.1604 0.1731 0.1706 0.1698 0.3819 0.3730 0.3486 0.3304 0.3154 0.2307 0.2904 0.2904 0.2933 0.2731 0.2660 0.2528 0.2452 0.2452 0.2457 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.81323503 Ewald energy TEWEN = 353538.91541131 -Hartree energ DENC = -403440.68519297 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.85386161 PAW double counting = 61688.01969638 -60066.78124248 entropy T*S EENTRO = -0.00158462 eigenvalues EBANDS = -2541.06107422 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.97625666 eV energy without entropy = -416.97467203 energy(sigma->0) = -416.97572845 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4492 total energy-change (2. order) :-0.8203911E-04 (-0.1222156E-06) number of electron 674.0000011 magnetization -0.0005100 augmentation part 200.1814633 magnetization -0.0001108 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.084284 electrons x Angstroem Tr[quadrupol] -14389.088472 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000208 eV added-field ion interaction -2.222941 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13148E-02 rms(broyden)= 0.13145E-02 rms(prec ) = 0.19367E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1672 10.9991 5.3893 4.2427 2.8041 2.8041 1.2858 1.2858 1.6516 1.4724 1.4343 1.4343 0.7872 0.7872 0.8281 0.8281 0.0231 0.6640 0.6640 0.6887 0.6247 0.4758 0.4758 0.1589 0.4209 0.3797 0.3797 0.3697 0.1705 0.1697 0.3308 0.3222 0.2224 0.2983 0.2924 0.2736 0.2548 0.2548 0.2451 0.2466 0.2466 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.42914379 Ewald energy TEWEN = 353538.91541131 -Hartree energ DENC = -403440.79014460 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.85388201 PAW double counting = 61687.90807389 -60066.66935388 entropy T*S EENTRO = -0.00158007 eigenvalues EBANDS = -2544.57240445 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.97633869 eV energy without entropy = -416.97475862 energy(sigma->0) = -416.97581200 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2796 total energy-change (2. order) :-0.7198898E-05 (-0.2300223E-07) number of electron 674.0000011 magnetization -0.0005100 augmentation part 200.1814633 magnetization -0.0001108 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -0.083665 electrons x Angstroem Tr[quadrupol] -14389.177405 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000205 eV added-field ion interaction -0.459226 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.19286170 Ewald energy TEWEN = 353538.91541131 -Hartree energ DENC = -403440.78424288 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.85385446 PAW double counting = 61687.90921689 -60066.67053002 entropy T*S EENTRO = -0.00158002 eigenvalues EBANDS = -2546.34197065 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.97634589 eV energy without entropy = -416.97476588 energy(sigma->0) = -416.97581922 -------------------------------------------------------------------------------------------------------- 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 -73.8730 2 -73.8662 3 -73.8689 4 -73.8771 5 -73.8784 6 -73.8826 7 -73.8748 8 -73.8877 9 -73.8824 10 -73.8619 11 -73.8708 12 -73.8610 13 -73.8804 14 -73.8705 15 -73.8768 16 -73.8661 17 -74.3799 18 -74.4019 19 -74.3863 20 -74.3882 21 -74.3804 22 -74.4044 23 -74.3893 24 -74.4155 25 -74.3948 26 -74.3896 27 -74.3908 28 -74.3846 29 -74.4014 30 -74.3899 31 -74.3983 32 -74.4068 33 -74.4256 34 -74.3900 35 -74.4199 36 -74.3878 37 -74.3832 38 -74.3707 39 -74.3875 40 -74.3826 41 -74.4024 42 -74.3977 43 -74.3997 44 -74.3959 45 -74.3844 46 -74.3946 47 -74.4153 48 -74.3814 49 -73.9023 50 -73.8443 51 -73.9144 52 -73.8727 53 -73.9370 54 -73.8415 55 -73.8885 56 -73.8710 57 -73.8725 58 -73.8642 59 -73.8619 60 -73.8908 61 -73.8835 62 -73.9420 63 -73.8573 64 -73.8630 65 -40.3691 66 -39.8812 67 -39.7239 68 -40.1502 69 -77.0060 70 -76.3356 71 -76.3173 72 -76.3626 73 -94.7697 E-fermi : -0.2201 XC(G=0): -5.1457 alpha+bet : -5.3845 Fermi energy: -0.2200922022 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.2562 1.00000 2 -21.3977 1.00000 3 -20.8557 1.00000 4 -20.6172 1.00000 5 -10.6338 1.00000 6 -9.8434 1.00000 7 -9.6647 1.00000 8 -8.6812 1.00000 9 -8.4623 1.00000 10 -8.0005 1.00000 11 -7.9987 1.00000 12 -7.9958 1.00000 13 -7.9896 1.00000 14 -7.9873 1.00000 15 -7.9835 1.00000 16 -7.3538 1.00000 17 -7.3047 1.00000 18 -7.0669 1.00000 19 -7.0650 1.00000 20 -7.0608 1.00000 21 -6.9237 1.00000 22 -6.9221 1.00000 23 -6.9192 1.00000 24 -6.9172 1.00000 25 -6.9096 1.00000 26 -6.9072 1.00000 27 -6.8958 1.00000 28 -6.8939 1.00000 29 -6.8911 1.00000 30 -6.7080 1.00000 31 -6.5280 1.00000 32 -6.5198 1.00000 33 -6.4617 1.00000 34 -6.4588 1.00000 35 -6.4584 1.00000 36 -6.1797 1.00000 37 -6.1743 1.00000 38 -6.1687 1.00000 39 -6.1628 1.00000 40 -6.1498 1.00000 41 -6.1473 1.00000 42 -6.1466 1.00000 43 -6.1460 1.00000 44 -6.1445 1.00000 45 -6.1415 1.00000 46 -6.1389 1.00000 47 -6.1378 1.00000 48 -6.1358 1.00000 49 -6.1313 1.00000 50 -6.1301 1.00000 51 -6.0564 1.00000 52 -6.0463 1.00000 53 -6.0419 1.00000 54 -6.0021 1.00000 55 -5.9925 1.00000 56 -5.9909 1.00000 57 -5.9900 1.00000 58 -5.9865 1.00000 59 -5.9825 1.00000 60 -5.8631 1.00000 61 -5.8103 1.00000 62 -5.7910 1.00000 63 -5.7860 1.00000 64 -5.7853 1.00000 65 -5.7786 1.00000 66 -5.7377 1.00000 67 -5.6791 1.00000 68 -5.6691 1.00000 69 -5.6640 1.00000 70 -5.6637 1.00000 71 -5.6590 1.00000 72 -5.6565 1.00000 73 -5.3492 1.00000 74 -5.3202 1.00000 75 -5.3197 1.00000 76 -5.3155 1.00000 77 -5.3140 1.00000 78 -5.3101 1.00000 79 -5.2659 1.00000 80 -5.2236 1.00000 81 -5.2203 1.00000 82 -5.1777 1.00000 83 -5.1680 1.00000 84 -5.1658 1.00000 85 -5.1536 1.00000 86 -5.1495 1.00000 87 -5.1456 1.00000 88 -5.1288 1.00000 89 -5.1183 1.00000 90 -5.1140 1.00000 91 -5.1116 1.00000 92 -5.1052 1.00000 93 -5.1046 1.00000 94 -5.0642 1.00000 95 -4.7314 1.00000 96 -4.7195 1.00000 97 -4.7056 1.00000 98 -4.7015 1.00000 99 -4.6967 1.00000 100 -4.6909 1.00000 101 -4.6630 1.00000 102 -4.6572 1.00000 103 -4.6507 1.00000 104 -4.6486 1.00000 105 -4.6445 1.00000 106 -4.6424 1.00000 107 -4.6402 1.00000 108 -4.6371 1.00000 109 -4.6360 1.00000 110 -4.6340 1.00000 111 -4.6241 1.00000 112 -4.6084 1.00000 113 -4.5230 1.00000 114 -4.5125 1.00000 115 -4.5102 1.00000 116 -4.5066 1.00000 117 -4.5044 1.00000 118 -4.5034 1.00000 119 -4.3127 1.00000 120 -4.2497 1.00000 121 -4.2267 1.00000 122 -4.2190 1.00000 123 -4.2177 1.00000 124 -4.2030 1.00000 125 -4.1999 1.00000 126 -4.1952 1.00000 127 -4.1907 1.00000 128 -4.1267 1.00000 129 -4.1213 1.00000 130 -4.1174 1.00000 131 -4.0924 1.00000 132 -4.0758 1.00000 133 -4.0704 1.00000 134 -4.0661 1.00000 135 -4.0599 1.00000 136 -4.0452 1.00000 137 -4.0411 1.00000 138 -4.0291 1.00000 139 -3.9180 1.00000 140 -3.9119 1.00000 141 -3.9087 1.00000 142 -3.9045 1.00000 143 -3.8959 1.00000 144 -3.8938 1.00000 145 -3.8937 1.00000 146 -3.8872 1.00000 147 -3.8635 1.00000 148 -3.7852 1.00000 149 -3.7839 1.00000 150 -3.7074 1.00000 151 -3.6843 1.00000 152 -3.6821 1.00000 153 -3.6752 1.00000 154 -3.6653 1.00000 155 -3.6625 1.00000 156 -3.6448 1.00000 157 -3.6035 1.00000 158 -3.6015 1.00000 159 -3.5929 1.00000 160 -3.4722 1.00000 161 -3.4304 1.00000 162 -3.4250 1.00000 163 -3.4227 1.00000 164 -3.4181 1.00000 165 -3.4138 1.00000 166 -3.4078 1.00000 167 -3.3336 1.00000 168 -3.3245 1.00000 169 -3.3199 1.00000 170 -3.3146 1.00000 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VDW_A2 = 4.441 | | VDW_S8 = 0.787 | | in the INCAR file will overwrite the defaults for pbe. 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-.479E+01 -.164E-03 0.681E-04 -.182E-01 ----------------------------------------------------------------------------------------------- -.759E+02 -.436E+02 -.159E+02 0.313E-12 0.000E+00 0.387E-11 0.759E+02 0.436E+02 0.114E+02 -.102E-02 0.808E-03 0.449E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 10.99937 6.36550 0.02128 0.011874 -0.001874 -0.014108 9.61749 8.76438 0.01881 0.000721 0.003086 -0.008738 8.23091 6.36589 0.02230 -0.002413 -0.001655 -0.037293 6.84128 8.76530 0.02846 0.000115 0.003988 -0.021369 12.38431 3.96502 0.02355 0.005830 -0.002752 -0.021769 11.00126 1.56149 0.03554 -0.001714 -0.005164 -0.016143 9.61567 3.96392 0.02605 0.007204 -0.004543 -0.030131 2.68671 1.56486 0.02550 -0.001795 -0.002744 -0.019054 15.15714 8.76554 0.03216 0.002679 -0.001806 -0.011467 13.76942 6.36698 0.01715 0.001179 -0.000384 -0.013131 12.38505 8.76516 0.02302 0.004912 -0.006212 -0.000399 5.45697 6.36567 0.01611 -0.006281 0.000752 -0.029918 8.22822 1.56160 0.02957 0.005047 -0.008681 -0.019274 6.84512 3.96193 0.02178 -0.005671 0.000755 -0.045323 5.45816 1.56189 0.02593 -0.000909 -0.004457 -0.013224 4.07057 3.96274 0.01561 -0.002323 0.001476 -0.031575 12.38603 7.16142 2.31998 -0.000069 -0.006275 -0.006575 11.00360 4.75759 2.31882 -0.000073 -0.001378 -0.025397 9.61864 7.16318 2.31560 -0.001453 0.014899 -0.029016 13.76985 4.76000 2.30726 0.009140 -0.000785 -0.013342 11.00264 9.55925 2.32541 -0.008673 -0.000904 -0.006245 4.07379 2.35887 2.31801 0.004302 0.012871 -0.008698 8.23233 9.56592 2.31349 -0.000440 0.000720 0.003459 12.38923 2.35701 2.32471 0.012738 0.002937 -0.021654 8.23092 4.75792 2.30914 -0.007512 0.008268 -0.046135 6.84127 7.16186 2.31064 -0.000982 0.000900 -0.021341 5.45417 4.75757 2.29895 0.001588 0.003879 -0.002464 15.15633 7.16032 2.31531 0.006481 -0.004948 -0.014284 9.61723 2.35399 2.32358 0.003050 -0.002935 -0.032511 13.77086 9.55904 2.32883 0.004343 0.002407 -0.011556 6.84393 2.35563 2.32037 -0.013083 0.001003 -0.029012 16.54421 9.55624 2.33712 0.001573 -0.003226 -0.018044 5.45270 3.14661 4.56017 0.030731 0.027617 0.002913 4.06308 5.55290 4.54452 0.016480 0.005509 -0.002713 2.67716 3.14992 4.57155 0.031927 0.012152 0.000964 12.38125 5.55125 4.57291 0.002371 -0.005876 -0.018850 6.84053 0.75161 4.58863 0.015289 0.014549 -0.020362 11.00101 7.95651 4.58576 0.000627 0.011764 -0.019974 4.07059 0.75833 4.58544 -0.000305 0.004779 -0.024490 13.77150 7.96300 4.57904 0.006611 -0.011052 -0.003738 9.62407 5.55797 4.55676 0.011512 -0.032412 -0.051098 8.23958 3.14576 4.55627 -0.016280 0.024200 -0.007759 6.84467 5.55871 4.53711 -0.021378 -0.027204 -0.025286 11.01188 3.14017 4.57570 -0.033489 0.024587 -0.021017 8.22995 7.98297 4.55528 -0.002320 0.012241 -0.062317 1.29992 0.75506 4.59121 -0.001633 0.004420 -0.020489 5.45780 7.95803 4.58388 -0.002415 -0.019577 -0.018603 9.61875 0.74967 4.59419 -0.013184 0.019786 -0.024976 6.83953 3.94075 6.80231 0.007315 -0.001604 0.005873 5.45357 1.54368 6.88907 0.009754 0.012966 -0.035630 4.04796 3.93966 6.82562 0.038383 0.015860 0.049795 8.22966 1.54440 6.87561 0.003008 0.037119 0.016425 5.45371 6.35625 6.81849 -0.002701 -0.009995 0.051735 15.15260 8.75133 6.89656 0.002264 0.017522 -0.022475 13.75301 6.35903 6.84108 0.006164 -0.000274 0.019169 12.38272 8.75368 6.89254 0.007021 0.017592 -0.009222 2.67777 1.54574 6.88940 0.009803 0.011763 -0.011114 12.38254 3.95004 6.88378 -0.021602 0.003093 -0.041207 10.99876 1.54673 6.89876 -0.004024 0.018298 -0.038165 9.63317 3.94797 6.83086 -0.021382 -0.000396 0.020571 9.61765 8.76439 6.88581 0.004775 0.001437 -0.017818 8.25072 6.39451 6.78138 -0.018271 -0.068045 0.022480 6.84529 8.76110 6.88930 -0.011079 -0.001612 -0.030187 11.00343 6.35790 6.88694 -0.001488 -0.013864 -0.047770 8.29354 4.09788 9.47654 -0.031544 -0.086971 -0.652192 8.34279 5.46644 8.68846 -0.326535 0.061779 0.280863 5.54303 4.84485 9.57695 -0.197179 0.169231 -0.031618 4.74886 6.18339 9.54635 -0.058745 0.186377 0.159927 7.76178 4.91894 9.31891 0.253538 0.219605 -0.278289 4.71191 5.25932 9.24800 0.242131 -0.232911 0.118468 8.45096 3.22123 10.97079 -0.037829 -0.252041 0.607973 6.35283 4.36816 11.70556 0.600282 -0.041681 -0.057617 7.80412 4.41885 11.52019 -0.505990 -0.125951 0.853551 ----------------------------------------------------------------------------------- total drift: -0.000385 -0.000023 0.012266 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.7170802283 eV energy without entropy= -454.7155002132 energy(sigma->0) = -454.71655356 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 7.792 2 0.375 0.214 7.203 7.791 3 0.375 0.214 7.203 7.792 4 0.375 0.214 7.203 7.792 5 0.376 0.214 7.202 7.792 6 0.377 0.214 7.203 7.793 7 0.376 0.214 7.203 7.793 8 0.376 0.214 7.202 7.792 9 0.376 0.215 7.202 7.792 10 0.374 0.213 7.203 7.791 11 0.375 0.214 7.202 7.791 12 0.375 0.213 7.204 7.792 13 0.376 0.214 7.202 7.792 14 0.375 0.214 7.203 7.792 15 0.375 0.215 7.202 7.792 16 0.375 0.214 7.203 7.792 17 0.365 0.273 7.198 7.836 18 0.366 0.274 7.197 7.837 19 0.366 0.273 7.198 7.837 20 0.366 0.274 7.199 7.838 21 0.365 0.273 7.199 7.836 22 0.366 0.274 7.197 7.838 23 0.366 0.274 7.198 7.838 24 0.367 0.275 7.196 7.837 25 0.366 0.275 7.198 7.839 26 0.366 0.274 7.198 7.838 27 0.366 0.275 7.199 7.839 28 0.365 0.274 7.199 7.838 29 0.366 0.274 7.197 7.837 30 0.365 0.273 7.198 7.836 31 0.366 0.274 7.198 7.838 32 0.366 0.274 7.196 7.836 33 0.367 0.277 7.194 7.837 34 0.366 0.275 7.200 7.841 35 0.367 0.276 7.194 7.838 36 0.365 0.273 7.198 7.837 37 0.365 0.273 7.198 7.836 38 0.364 0.272 7.199 7.835 39 0.365 0.273 7.198 7.837 40 0.365 0.273 7.198 7.836 41 0.367 0.275 7.198 7.841 42 0.367 0.275 7.198 7.840 43 0.368 0.276 7.199 7.842 44 0.367 0.275 7.199 7.840 45 0.367 0.275 7.202 7.844 46 0.366 0.275 7.198 7.838 47 0.366 0.275 7.193 7.834 48 0.365 0.273 7.198 7.837 49 0.369 0.214 7.218 7.801 50 0.374 0.213 7.206 7.793 51 0.368 0.214 7.209 7.791 52 0.375 0.214 7.203 7.792 53 0.367 0.217 7.209 7.792 54 0.374 0.213 7.206 7.793 55 0.376 0.215 7.208 7.800 56 0.375 0.215 7.202 7.792 57 0.375 0.215 7.202 7.792 58 0.375 0.214 7.204 7.793 59 0.375 0.214 7.202 7.791 60 0.378 0.218 7.212 7.809 61 0.376 0.217 7.201 7.794 62 0.386 0.230 7.222 7.838 63 0.375 0.214 7.205 7.793 64 0.375 0.215 7.204 7.794 65 1.156 0.702 0.376 2.235 66 1.134 0.655 0.327 2.116 67 1.155 0.624 0.344 2.124 68 1.182 0.635 0.355 2.172 69 0.150 0.637 0.000 0.787 70 0.148 0.638 0.000 0.786 71 0.154 0.626 0.000 0.780 72 0.155 0.622 0.000 0.777 73 0.525 0.688 0.106 1.319 -------------------------------------------------- tot 29.47 21.48 462.39 513.34 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): 5752.387 User time (sec): 4622.822 System time (sec): 1129.565 Elapsed time (sec): 5758.630 Maximum memory used (kb): 217288. Average memory used (kb): N/A Minor page faults: 131922 Major page faults: 0 Voluntary context switches: 3431