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 2024.09.20 22:57:56 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 0.660 0.663 0.001- 3 2.77 7 2.77 10 2.77 2 2.77 5 2.77 11 2.77 17 2.80 19 2.80 18 2.80 2 0.410 0.913 0.001- 15 2.77 11 2.77 8 2.77 1 2.77 3 2.77 4 2.77 23 2.80 21 2.80 19 2.80 3 0.410 0.663 0.001- 1 2.77 7 2.77 2 2.77 12 2.77 4 2.77 14 2.77 19 2.79 25 2.80 26 2.80 4 0.160 0.913 0.001- 6 2.77 9 2.77 12 2.77 8 2.77 3 2.77 2 2.77 23 2.79 32 2.80 26 2.80 5 0.910 0.412 0.001- 7 2.77 6 2.77 8 2.77 1 2.77 16 2.77 10 2.77 20 2.79 18 2.80 24 2.80 6 0.911 0.162 0.001- 4 2.77 8 2.77 9 2.77 5 2.77 13 2.77 7 2.77 24 2.79 29 2.79 32 2.82 7 0.660 0.413 0.001- 5 2.77 1 2.77 14 2.77 3 2.77 13 2.77 6 2.77 18 2.80 29 2.80 25 2.80 8 0.160 0.163 0.001- 6 2.77 16 2.77 4 2.77 5 2.77 2 2.77 15 2.77 22 2.80 24 2.80 23 2.80 9 0.910 0.913 0.001- 4 2.77 6 2.77 13 2.77 12 2.77 10 2.77 11 2.77 30 2.79 28 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 2.77 20 2.79 17 2.79 28 2.80 11 0.660 0.913 0.001- 15 2.77 2 2.77 10 2.77 13 2.77 1 2.77 9 2.77 21 2.80 17 2.80 30 2.80 12 0.160 0.663 0.001- 4 2.77 3 2.77 9 2.77 14 2.77 16 2.77 10 2.77 27 2.80 28 2.80 26 2.80 13 0.660 0.163 0.001- 14 2.77 11 2.77 9 2.77 15 2.77 7 2.77 6 2.77 29 2.80 31 2.80 30 2.80 14 0.410 0.413 0.001- 7 2.77 13 2.77 12 2.77 3 2.77 16 2.77 15 2.77 27 2.79 25 2.80 31 2.80 15 0.410 0.162 0.001- 2 2.77 11 2.77 13 2.77 16 2.77 8 2.77 14 2.77 22 2.79 31 2.80 21 2.80 16 0.160 0.412 0.001- 8 2.77 15 2.77 12 2.77 14 2.77 5 2.77 10 2.77 20 2.79 22 2.80 27 2.80 17 0.744 0.746 0.080- 38 2.77 40 2.77 36 2.77 21 2.77 30 2.77 19 2.77 20 2.77 18 2.77 28 2.78 10 2.79 1 2.80 11 2.80 18 0.744 0.495 0.080- 36 2.75 41 2.77 25 2.77 29 2.77 19 2.77 17 2.77 20 2.77 44 2.77 24 2.78 7 2.80 5 2.80 1 2.80 19 0.494 0.746 0.080- 38 2.76 45 2.76 23 2.77 21 2.77 17 2.77 25 2.77 26 2.77 18 2.77 41 2.78 3 2.79 1 2.80 2 2.80 20 0.994 0.496 0.080- 34 2.76 36 2.77 35 2.77 28 2.77 17 2.77 27 2.77 22 2.77 18 2.77 24 2.78 5 2.79 16 2.79 10 2.79 21 0.494 0.995 0.080- 39 2.76 19 2.77 23 2.77 37 2.77 38 2.77 17 2.77 22 2.77 30 2.77 31 2.77 11 2.80 15 2.80 2 2.80 22 0.244 0.245 0.080- 35 2.76 33 2.77 23 2.77 21 2.77 39 2.77 31 2.77 24 2.77 27 2.77 20 2.77 15 2.79 16 2.80 8 2.80 23 0.244 0.996 0.080- 39 2.77 19 2.77 21 2.77 24 2.77 22 2.77 46 2.77 45 2.77 32 2.77 26 2.77 4 2.79 2 2.80 8 2.80 24 0.994 0.245 0.080- 35 2.75 23 2.77 29 2.77 46 2.77 22 2.77 44 2.77 20 2.78 18 2.78 32 2.78 6 2.79 5 2.80 8 2.80 25 0.494 0.496 0.080- 43 2.76 41 2.76 18 2.77 26 2.77 27 2.77 42 2.77 19 2.77 31 2.77 29 2.78 14 2.80 3 2.80 7 2.80 26 0.244 0.745 0.080- 45 2.76 32 2.76 28 2.77 43 2.77 27 2.77 25 2.77 19 2.77 23 2.77 47 2.78 12 2.80 3 2.80 4 2.80 27 0.244 0.496 0.080- 34 2.76 43 2.77 33 2.77 28 2.77 26 2.77 25 2.77 31 2.77 22 2.77 20 2.77 14 2.79 16 2.80 12 2.80 28 0.994 0.745 0.080- 34 2.76 32 2.76 40 2.76 26 2.77 27 2.77 20 2.77 30 2.78 17 2.78 47 2.78 9 2.80 12 2.80 10 2.80 29 0.744 0.245 0.080- 42 2.76 44 2.77 24 2.77 18 2.77 30 2.77 31 2.77 48 2.77 25 2.78 32 2.78 6 2.79 13 2.80 7 2.80 30 0.744 0.996 0.080- 40 2.76 37 2.76 48 2.77 31 2.77 29 2.77 17 2.77 21 2.77 32 2.77 28 2.78 9 2.79 11 2.80 13 2.80 31 0.494 0.246 0.080- 33 2.76 37 2.77 42 2.77 30 2.77 27 2.77 22 2.77 21 2.77 25 2.77 29 2.77 14 2.80 13 2.80 15 2.80 32 0.994 0.994 0.081- 46 2.75 48 2.76 26 2.76 28 2.76 23 2.77 30 2.77 24 2.78 29 2.78 47 2.79 9 2.80 4 2.80 6 2.82 33 0.328 0.328 0.158- 31 2.76 51 2.76 37 2.76 22 2.77 43 2.77 27 2.77 39 2.77 42 2.78 34 2.78 35 2.79 49 2.80 50 2.81 34 0.077 0.578 0.157- 27 2.76 28 2.76 20 2.76 47 2.76 36 2.77 35 2.78 33 2.78 43 2.78 40 2.78 51 2.79 55 2.80 53 2.80 35 0.077 0.328 0.157- 51 2.75 24 2.75 22 2.76 44 2.77 46 2.77 20 2.77 36 2.77 39 2.77 34 2.78 33 2.79 58 2.81 57 2.82 36 0.827 0.578 0.158- 18 2.75 41 2.77 20 2.77 17 2.77 55 2.77 44 2.77 35 2.77 38 2.77 34 2.77 40 2.79 64 2.81 58 2.81 37 0.578 0.079 0.158- 30 2.76 33 2.76 40 2.77 31 2.77 21 2.77 48 2.77 42 2.77 39 2.78 38 2.78 50 2.80 56 2.80 52 2.81 38 0.577 0.828 0.158- 19 2.76 17 2.77 21 2.77 45 2.77 36 2.77 40 2.77 39 2.77 41 2.77 37 2.78 56 2.80 61 2.80 64 2.81 39 0.327 0.078 0.158- 21 2.76 23 2.77 45 2.77 22 2.77 35 2.77 33 2.77 38 2.77 46 2.78 37 2.78 50 2.80 57 2.80 61 2.81 40 0.827 0.829 0.158- 30 2.76 28 2.76 37 2.77 48 2.77 17 2.77 38 2.77 47 2.77 55 2.78 34 2.78 36 2.79 56 2.80 54 2.81 41 0.577 0.578 0.158- 25 2.76 42 2.76 36 2.77 18 2.77 44 2.77 43 2.77 38 2.77 45 2.78 19 2.78 62 2.78 64 2.79 60 2.83 42 0.578 0.328 0.158- 44 2.76 41 2.76 29 2.76 48 2.77 31 2.77 37 2.77 25 2.77 43 2.77 33 2.78 49 2.78 52 2.82 60 2.82 43 0.328 0.578 0.158- 47 2.76 25 2.76 27 2.77 33 2.77 26 2.77 41 2.77 42 2.77 45 2.78 34 2.78 53 2.79 62 2.79 49 2.81 44 0.827 0.328 0.158- 42 2.76 35 2.77 29 2.77 48 2.77 41 2.77 36 2.77 46 2.77 24 2.77 18 2.77 58 2.79 59 2.80 60 2.82 45 0.327 0.828 0.158- 26 2.76 19 2.76 39 2.77 46 2.77 38 2.77 47 2.77 23 2.77 41 2.78 43 2.78 62 2.80 61 2.80 63 2.80 46 0.077 0.078 0.158- 32 2.75 48 2.76 35 2.77 45 2.77 24 2.77 23 2.77 44 2.77 39 2.78 47 2.78 57 2.79 59 2.80 63 2.81 47 0.078 0.826 0.159- 43 2.76 34 2.76 45 2.77 40 2.77 53 2.78 46 2.78 26 2.78 28 2.78 48 2.78 63 2.79 32 2.79 54 2.79 48 0.828 0.078 0.158- 32 2.76 46 2.76 44 2.77 40 2.77 42 2.77 30 2.77 37 2.77 29 2.77 47 2.78 59 2.80 54 2.80 52 2.81 49 0.414 0.408 0.237- 52 2.74 60 2.76 50 2.76 42 2.78 53 2.79 62 2.79 33 2.80 43 2.81 51 2.82 50 0.412 0.160 0.237- 56 2.75 51 2.76 49 2.76 61 2.77 52 2.77 57 2.78 37 2.80 39 2.80 33 2.81 51 0.161 0.407 0.235- 57 2.74 35 2.75 58 2.76 50 2.76 33 2.76 34 2.79 53 2.80 55 2.81 49 2.82 52 0.661 0.160 0.238- 49 2.74 54 2.76 59 2.77 56 2.77 60 2.77 50 2.77 37 2.81 48 2.81 42 2.82 53 0.162 0.659 0.237- 68 2.71 47 2.78 62 2.79 49 2.79 43 2.79 55 2.80 54 2.80 63 2.80 51 2.80 34 2.80 54 0.910 0.912 0.237- 52 2.76 59 2.77 56 2.77 55 2.78 63 2.79 47 2.79 53 2.80 48 2.80 40 2.81 55 0.908 0.662 0.236- 64 2.75 56 2.76 36 2.77 58 2.77 40 2.78 54 2.78 34 2.80 53 2.80 51 2.81 56 0.660 0.911 0.237- 50 2.75 55 2.76 61 2.77 54 2.77 52 2.77 64 2.78 38 2.80 37 2.80 40 2.80 57 0.161 0.159 0.237- 51 2.74 63 2.75 59 2.77 61 2.77 50 2.78 58 2.78 46 2.79 39 2.80 35 2.82 58 0.910 0.411 0.237- 60 2.76 51 2.76 59 2.77 64 2.77 55 2.77 57 2.78 44 2.79 36 2.81 35 2.81 59 0.911 0.161 0.237- 58 2.77 60 2.77 52 2.77 54 2.77 57 2.77 63 2.77 48 2.80 44 2.80 46 2.80 60 0.661 0.410 0.238- 58 2.76 49 2.76 59 2.77 52 2.77 64 2.77 62 2.77 42 2.82 44 2.82 41 2.83 61 0.411 0.910 0.237- 62 2.76 63 2.76 56 2.77 50 2.77 64 2.77 57 2.77 45 2.80 38 2.80 39 2.81 62 0.412 0.661 0.237- 66 2.30 64 2.76 61 2.76 60 2.77 63 2.78 41 2.78 53 2.79 43 2.79 49 2.79 45 2.80 63 0.161 0.911 0.237- 57 2.75 61 2.76 59 2.77 62 2.78 47 2.79 54 2.79 53 2.80 45 2.80 46 2.81 64 0.661 0.661 0.237- 55 2.75 62 2.76 61 2.77 58 2.77 60 2.77 56 2.78 41 2.79 38 2.81 36 2.81 65 0.599 0.341 0.326- 71 1.01 66 2.20 66 0.452 0.560 0.308- 69 1.03 65 2.20 62 2.30 67 0.243 0.505 0.329- 70 1.00 68 1.57 68 0.115 0.656 0.328- 70 0.97 67 1.57 53 2.71 69 0.428 0.592 0.342- 66 1.03 70 0.155 0.568 0.312- 68 0.97 67 1.00 71 0.597 0.345 0.361- 65 1.01 72 0.346 0.450 0.380- 73 0.460 0.479 0.381- IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6659 direct lattice vectors reciprocal lattice vectors 11.086898730 0.000000000 0.000000000 0.090196549 -0.052074996 0.000000000 5.543448940 9.601536190 0.000000000 0.000000000 0.104150001 0.000000000 0.000000000 0.000000000 29.052412550 0.000000000 0.000000000 0.034420549 length of vectors 11.086898730 11.086898726 29.052412550 0.104150001 0.104150001 0.034420549 position of ions in fractional coordinates (direct lattice) 0.660189210 0.662566790 0.001129510 0.410330580 0.912684570 0.000970170 0.410399960 0.662655640 0.001292430 0.160272120 0.912595370 0.001360280 0.910215450 0.412491010 0.001196430 0.910502940 0.162435850 0.001250880 0.660346480 0.412638170 0.001198300 0.160246860 0.162569500 0.000921230 0.910384150 0.912619290 0.001497470 0.910092820 0.662707550 0.001147980 0.660144030 0.912645030 0.001187270 0.160416840 0.662563640 0.001243000 0.660325250 0.162529180 0.001200450 0.410486470 0.412534640 0.001372390 0.410372540 0.162443280 0.001209040 0.160385580 0.412451470 0.001166330 0.743661760 0.745610010 0.080056390 0.743532350 0.495480280 0.080230580 0.493548110 0.745847580 0.080135770 0.993708080 0.495614110 0.079857930 0.493774170 0.995495530 0.080180040 0.243899420 0.245409850 0.079981690 0.243991720 0.995531020 0.079992330 0.994004280 0.245167540 0.080124250 0.493628540 0.495771330 0.080338970 0.243701660 0.745392600 0.080432670 0.243866230 0.495550240 0.080144390 0.994150040 0.745346440 0.080324560 0.744090030 0.245325280 0.080148880 0.743733940 0.995540790 0.080249290 0.493840780 0.245534850 0.080241240 0.994459730 0.994424280 0.080682280 0.328162140 0.327893930 0.157687910 0.077122400 0.577816200 0.157319900 0.076614890 0.327688630 0.157341160 0.826933980 0.577769840 0.157508720 0.577637080 0.078597000 0.157917840 0.577433710 0.828112370 0.157824310 0.327284010 0.078280580 0.157769290 0.827002380 0.828952190 0.157754210 0.577475850 0.577812420 0.158038570 0.578439700 0.328075730 0.157963890 0.327663540 0.577857920 0.157995070 0.827012010 0.328004740 0.158064750 0.327351750 0.828463280 0.157837380 0.077183540 0.077866540 0.157851750 0.078364970 0.826494430 0.159013560 0.827670260 0.078153280 0.158008700 0.413794170 0.408019830 0.236772740 0.411735120 0.159701140 0.237042150 0.160544030 0.406715190 0.234974420 0.661377010 0.160499440 0.237554660 0.161759840 0.658676450 0.236867930 0.909817620 0.911632570 0.237329430 0.908119840 0.661526210 0.235670300 0.660249650 0.911356130 0.237017720 0.160978280 0.159487000 0.236948280 0.909940410 0.410511340 0.237044170 0.910756480 0.160710560 0.237195490 0.661434720 0.410189830 0.238198130 0.411173120 0.910431980 0.236987400 0.411850350 0.661001390 0.236593410 0.161367720 0.911355770 0.237247850 0.660521210 0.660643000 0.237095650 0.599203550 0.341194770 0.326054920 0.452423410 0.560178770 0.308226580 0.243366980 0.505006230 0.328604370 0.114620460 0.656406270 0.328200750 0.427726580 0.592329460 0.341791130 0.155384390 0.568361350 0.311759190 0.596589380 0.344593130 0.360928230 0.345557880 0.450449540 0.380457900 0.459817700 0.479330340 0.380857140 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 3 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.030065516 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034716667 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420549 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716667 0.034716667 0.034420549 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 5 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 0.000000 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.030066 -0.017358 0.000000 2.000000 0.030066 0.017358 0.000000 2.000000 0.000000 0.034717 0.000000 2.000000 -0.030066 0.052075 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 73 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 995328 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123 dimension x,y,z NGX = 72 NGY = 72 NGZ = 192 dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384 support grid NGXF= 288 NGYF= 288 NGZF= 768 ions per type = 64 4 4 1 NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u. SYSTEM = 1 POSCAR = No title Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.1E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.1000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 195.08 1.00 16.00 32.07 Ionic Valenz ZVAL = 10.00 1.00 6.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.30 1.02 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 674.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 42.37 285.90 Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970587 Thomas-Fermi vector in A = 2.116472 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = T correct potential (dipole corrections) IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = PE GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run spin polarized calculation RMM-DIIS sequential band-by-band and variant of blocked Davidson during initial phase perform sub-space diagonalisation before iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 111 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086898730 0.000000000 0.000000000 0.090196549 -0.052074996 0.000000000 5.543448940 9.601536190 0.000000000 0.000000000 0.104150001 0.000000000 0.000000000 0.000000000 29.052412550 0.000000000 0.000000000 0.034420549 length of vectors 11.086898730 11.086898726 29.052412550 0.104150001 0.104150001 0.034420549 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) 0.66018921 0.66256679 0.00112951 0.41033058 0.91268457 0.00097017 0.41039996 0.66265564 0.00129243 0.16027212 0.91259537 0.00136028 0.91021545 0.41249101 0.00119643 0.91050294 0.16243585 0.00125088 0.66034648 0.41263817 0.00119830 0.16024686 0.16256950 0.00092123 0.91038415 0.91261929 0.00149747 0.91009282 0.66270755 0.00114798 0.66014403 0.91264503 0.00118727 0.16041684 0.66256364 0.00124300 0.66032525 0.16252918 0.00120045 0.41048647 0.41253464 0.00137239 0.41037254 0.16244328 0.00120904 0.16038558 0.41245147 0.00116633 0.74366176 0.74561001 0.08005639 0.74353235 0.49548028 0.08023058 0.49354811 0.74584758 0.08013577 0.99370808 0.49561411 0.07985793 0.49377417 0.99549553 0.08018004 0.24389942 0.24540985 0.07998169 0.24399172 0.99553102 0.07999233 0.99400428 0.24516754 0.08012425 0.49362854 0.49577133 0.08033897 0.24370166 0.74539260 0.08043267 0.24386623 0.49555024 0.08014439 0.99415004 0.74534644 0.08032456 0.74409003 0.24532528 0.08014888 0.74373394 0.99554079 0.08024929 0.49384078 0.24553485 0.08024124 0.99445973 0.99442428 0.08068228 0.32816214 0.32789393 0.15768791 0.07712240 0.57781620 0.15731990 0.07661489 0.32768863 0.15734116 0.82693398 0.57776984 0.15750872 0.57763708 0.07859700 0.15791784 0.57743371 0.82811237 0.15782431 0.32728401 0.07828058 0.15776929 0.82700238 0.82895219 0.15775421 0.57747585 0.57781242 0.15803857 0.57843970 0.32807573 0.15796389 0.32766354 0.57785792 0.15799507 0.82701201 0.32800474 0.15806475 0.32735175 0.82846328 0.15783738 0.07718354 0.07786654 0.15785175 0.07836497 0.82649443 0.15901356 0.82767026 0.07815328 0.15800870 0.41379417 0.40801983 0.23677274 0.41173512 0.15970114 0.23704215 0.16054403 0.40671519 0.23497442 0.66137701 0.16049944 0.23755466 0.16175984 0.65867645 0.23686793 0.90981762 0.91163257 0.23732943 0.90811984 0.66152621 0.23567030 0.66024965 0.91135613 0.23701772 0.16097828 0.15948700 0.23694828 0.90994041 0.41051134 0.23704417 0.91075648 0.16071056 0.23719549 0.66143472 0.41018983 0.23819813 0.41117312 0.91043198 0.23698740 0.41185035 0.66100139 0.23659341 0.16136772 0.91135577 0.23724785 0.66052121 0.66064300 0.23709565 0.59920355 0.34119477 0.32605492 0.45242341 0.56017877 0.30822658 0.24336698 0.50500623 0.32860437 0.11462046 0.65640627 0.32820075 0.42772658 0.59232946 0.34179113 0.15538439 0.56836135 0.31175919 0.59658938 0.34459313 0.36092823 0.34555788 0.45044954 0.38045790 0.45981770 0.47933034 0.38085714 position of ions in cartesian coordinates (Angst): 10.99235608 6.36165901 0.03281499 9.60871390 8.76317393 0.02818578 8.22346050 6.36251211 0.03754821 6.83584660 8.76231747 0.03951942 12.37808937 3.96054736 0.03475918 10.99510873 1.55963369 0.03634108 9.60863318 3.96196032 0.03481351 2.67783643 1.56091694 0.02676395 15.15239531 8.76254714 0.04350512 13.76379240 6.36301052 0.03335159 12.37815113 8.76279428 0.03449306 5.45141297 6.36162877 0.03611215 8.22193139 1.56052980 0.03487597 6.83788664 3.96096628 0.03987124 5.45025482 1.55970503 0.03512553 4.06458235 3.96016772 0.03388470 12.37815364 7.15900149 2.32583127 10.99013750 4.75737184 2.33089191 9.60648589 7.16128253 2.32813745 13.76455236 4.75865681 2.32006553 10.99290286 9.55828636 2.32942360 4.06450514 2.35631156 2.32366105 8.22378687 9.55862712 2.32397017 12.37949853 2.35398501 2.32780277 8.22109269 4.76016637 2.33404090 6.83394144 7.15691402 2.33676311 5.45077765 4.75804356 2.32838788 15.15383075 7.15647082 2.33362226 9.60959897 2.35549955 2.32851833 13.76443241 9.55872092 2.33143548 6.83627262 2.35751175 2.33120161 16.53801454 9.54800071 2.34401488 5.45596367 3.14828544 4.58121422 4.05814284 5.54792316 4.57052264 2.66594672 3.14631424 4.57114029 12.37097090 5.54747803 4.57600831 6.83990226 0.75465194 4.58789424 10.99254771 7.95115089 4.58517696 4.06250907 0.75161382 4.58357850 13.76414578 7.95921445 4.58314039 9.60548992 5.54788686 4.59140173 8.23177343 3.15003099 4.58923210 6.83609836 5.54832373 4.59013795 10.98727593 3.14934938 4.59216233 8.22185959 7.95452017 4.58555668 1.28737528 0.74763840 4.58597416 5.45045416 7.93561618 4.61972755 9.60953507 0.75039155 4.59053394 6.84953115 3.91761716 6.87881932 5.45016069 1.53337628 6.88664633 4.03454029 3.90509062 6.82657379 8.22234038 1.54104118 6.90153599 5.44475423 6.32430577 6.88158482 15.14064442 8.75307311 6.89499251 13.73536947 6.35166785 6.84679078 12.37217718 8.75041886 6.88593658 2.66885793 1.53132020 6.88391918 12.36406583 3.94153949 6.88670502 10.98835564 1.54306826 6.89110123 9.60712614 3.93845250 6.92023034 9.60556794 8.74154560 6.88505571 8.23037058 6.34662877 6.87360935 6.84112175 8.75041541 6.89262241 10.98537250 6.34318767 6.88820064 8.53470486 3.27599393 9.47268205 8.12129494 5.37857673 8.95472576 5.49766131 4.84883559 9.54674972 4.90954007 6.30250856 9.53502359 8.02570939 5.68727275 9.92985691 4.87341312 5.45714207 9.05735660 8.52456046 3.30862341 10.48583584 6.32820925 4.32500756 11.05321987 7.75509554 4.60230761 11.06481875 -------------------------------------------------------------------------------------------------------- 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 4604 (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 : 9008 total energy-change (2. order) : 0.4229903E+04 (-0.2539440E+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 233, dipolmoment 0.000000 0.000000 -0.000354 electrons x Angstroem Tr[quadrupol] -14316.296586 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.010799 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66313716 Ewald energy TEWEN = 355010.96314840 -Hartree energ DENC = -405494.55129748 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.38982118 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00396029 eigenvalues EBANDS = 2471.63119347 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4229.90252004 eV energy without entropy = 4229.89855975 energy(sigma->0) = 4229.90119994 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11032 total energy-change (2. order) :-0.4335006E+04 (-0.3931963E+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 233, dipolmoment 0.000000 0.000000 -0.000354 electrons x Angstroem Tr[quadrupol] -14316.296586 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.010799 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66313716 Ewald energy TEWEN = 355010.96314840 -Hartree energ DENC = -405494.55129748 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.38982118 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00208829 eigenvalues EBANDS = -1863.36863409 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -105.10335610 eV energy without entropy = -105.10126782 energy(sigma->0) = -105.10266001 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10216 total energy-change (2. order) :-0.3214963E+03 (-0.3010376E+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 233, dipolmoment 0.000000 0.000000 -0.000354 electrons x Angstroem Tr[quadrupol] -14316.296586 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.010799 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66313716 Ewald energy TEWEN = 355010.96314840 -Hartree energ DENC = -405494.55129748 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.38982118 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00558366 eigenvalues EBANDS = -2184.87258466 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.59963472 eV energy without entropy = -426.60521838 energy(sigma->0) = -426.60149594 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10904 total energy-change (2. order) :-0.8486486E+01 (-0.8387041E+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 233, dipolmoment 0.000000 0.000000 -0.000354 electrons x Angstroem Tr[quadrupol] -14316.296586 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.010799 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66313716 Ewald energy TEWEN = 355010.96314840 -Hartree energ DENC = -405494.55129748 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.38982118 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01004978 eigenvalues EBANDS = -2193.36353687 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.08612081 eV energy without entropy = -435.09617059 energy(sigma->0) = -435.08947074 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11432 total energy-change (2. order) :-0.2930714E+00 (-0.2918999E+00) number of electron 674.0000010 magnetization 69.7862301 augmentation part 188.7099449 magnetization 54.6292789 DIPCOR: dipole corrections for dipol direction 3 min pos 233, dipolmoment 0.000000 0.000000 -0.000354 electrons x Angstroem Tr[quadrupol] -14316.296586 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.010799 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10039E+02 rms(broyden)= 0.10038E+02 rms(prec ) = 0.10105E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66313716 Ewald energy TEWEN = 355010.96314840 -Hartree energ DENC = -405494.55129748 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.38982118 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01030652 eigenvalues EBANDS = -2193.65686505 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.37919226 eV energy without entropy = -435.38949877 energy(sigma->0) = -435.38262776 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9714 total energy-change (2. order) : 0.5712581E+02 (-0.1138767E+02) number of electron 674.0000011 magnetization 66.4494243 augmentation part 198.5578748 magnetization 48.0586436 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 0.156973 electrons x Angstroem Tr[quadrupol] -14306.803736 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000721 eV added-field ion interaction 0.368435 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68213E+01 rms(broyden)= 0.68212E+01 rms(prec ) = 0.70247E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0673 1.0673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.02005171 Ewald energy TEWEN = 355010.96314840 -Hartree energ DENC = -404757.59184609 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 378.68004701 PAW double counting = 52159.46142996 -50450.67971454 entropy T*S EENTRO = -0.00021961 eigenvalues EBANDS = -2792.05690856 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.25337840 eV energy without entropy = -378.25315879 energy(sigma->0) = -378.25330519 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10055 total energy-change (2. order) :-0.1407148E+03 (-0.1798457E+02) number of electron 674.0000010 magnetization 63.5395229 augmentation part 194.1109137 magnetization 52.5060275 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -1.923029 electrons x Angstroem Tr[quadrupol] -14328.535882 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.108188 eV added-field ion interaction -33.201688 eV (added to PSCEN) Broyden mixing: rms(total) = 0.93807E+01 rms(broyden)= 0.93805E+01 rms(prec ) = 0.10728E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8660 1.3923 0.3396 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1320.34246100 Ewald energy TEWEN = 355010.96314840 -Hartree energ DENC = -405555.27313344 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.67841046 PAW double counting = 57415.73752128 -55753.12570768 entropy T*S EENTRO = 0.00971690 eigenvalues EBANDS = -2041.25120292 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -518.96815269 eV energy without entropy = -518.97786959 energy(sigma->0) = -518.97139166 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10089 total energy-change (2. order) : 0.8706406E+02 (-0.7425261E+01) number of electron 674.0000011 magnetization 62.0762025 augmentation part 199.7545140 magnetization 49.2242749 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 1.654371 electrons x Angstroem Tr[quadrupol] -14319.814054 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.080071 eV added-field ion interaction 8.819062 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59685E+01 rms(broyden)= 0.59683E+01 rms(prec ) = 0.74933E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8265 1.6958 0.5142 0.2695 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.39132910 Ewald energy TEWEN = 355010.96314840 -Hartree energ DENC = -405051.46243410 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.90462659 PAW double counting = 60519.34566085 -58890.03211315 entropy T*S EENTRO = 0.00559012 eigenvalues EBANDS = -2470.97053634 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -431.90409522 eV energy without entropy = -431.90968533 energy(sigma->0) = -431.90595859 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10193 total energy-change (2. order) :-0.3441057E+02 (-0.4571584E+01) number of electron 674.0000010 magnetization 59.7980503 augmentation part 199.4316761 magnetization 47.2249844 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -2.374485 electrons x Angstroem Tr[quadrupol] -14311.469336 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.164948 eV added-field ion interaction -19.742426 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74294E+01 rms(broyden)= 0.74292E+01 rms(prec ) = 0.10364E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8252 2.1414 0.7266 0.3067 0.1260 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.74496355 Ewald energy TEWEN = 355010.96314840 -Hartree energ DENC = -404830.94016828 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.60526716 PAW double counting = 61402.54894087 -59781.26504028 entropy T*S EENTRO = 0.00751463 eigenvalues EBANDS = -2688.92992308 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -466.31466371 eV energy without entropy = -466.32217834 energy(sigma->0) = -466.31716859 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10530 total energy-change (2. order) : 0.6642511E+02 (-0.4767593E+01) number of electron 674.0000011 magnetization 57.9031061 augmentation part 201.4997048 magnetization 39.2056843 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 1.323726 electrons x Angstroem Tr[quadrupol] -14319.234087 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.051263 eV added-field ion interaction 11.005991 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46938E+01 rms(broyden)= 0.46934E+01 rms(prec ) = 0.55197E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7503 2.3083 0.7523 0.3054 0.2800 0.1056 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.60706611 Ewald energy TEWEN = 355010.96314840 -Hartree energ DENC = -404994.25022857 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.24925351 PAW double counting = 62459.84221546 -60847.82647092 entropy T*S EENTRO = 0.00707109 eigenvalues EBANDS = -2483.43224708 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.88955870 eV energy without entropy = -399.89662979 energy(sigma->0) = -399.89191573 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9617 total energy-change (2. order) : 0.2364641E+02 (-0.8233685E+00) number of electron 674.0000011 magnetization 57.0093911 augmentation part 201.4843375 magnetization 41.3175230 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.313809 electrons x Angstroem Tr[quadrupol] -14319.575044 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002881 eV added-field ion interaction 2.609137 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24640E+01 rms(broyden)= 0.24639E+01 rms(prec ) = 0.26829E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7077 2.0100 0.7696 0.7696 0.2947 0.2947 0.1075 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.25859348 Ewald energy TEWEN = 355010.96314840 -Hartree energ DENC = -405042.14297211 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.15493833 PAW double counting = 63047.47718635 -61439.33718785 entropy T*S EENTRO = 0.01540101 eigenvalues EBANDS = -2399.58288848 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.24314756 eV energy without entropy = -376.25854857 energy(sigma->0) = -376.24828123 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10212 total energy-change (2. order) : 0.3783954E+00 (-0.7029244E+00) number of electron 674.0000011 magnetization 55.9260034 augmentation part 201.2232301 magnetization 39.8117149 DIPCOR: dipole corrections for dipol direction 3 min pos 240, dipolmoment 0.000000 0.000000 0.254407 electrons x Angstroem Tr[quadrupol] -14317.272846 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001894 eV added-field ion interaction -2.439105 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18906E+01 rms(broyden)= 0.18905E+01 rms(prec ) = 0.22152E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6815 1.9708 0.7948 0.7948 0.5509 0.2760 0.2760 0.1072 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.21133885 Ewald energy TEWEN = 355010.96314840 -Hartree energ DENC = -405005.88649694 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.20485709 PAW double counting = 62240.68718417 -60621.87957425 entropy T*S EENTRO = -0.00652010 eigenvalues EBANDS = -2441.10932273 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.86475220 eV energy without entropy = -375.85823210 energy(sigma->0) = -375.86257883 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10055 total energy-change (2. order) :-0.1339697E+01 (-0.2357782E+00) number of electron 674.0000011 magnetization 54.3629269 augmentation part 200.9836601 magnetization 38.5152030 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 0.085782 electrons x Angstroem Tr[quadrupol] -14317.887733 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000215 eV added-field ion interaction 0.201342 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13452E+01 rms(broyden)= 0.13451E+01 rms(prec ) = 0.14322E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6738 2.0174 0.8756 0.8756 0.7174 0.2884 0.2884 0.1072 0.2205 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.85346447 Ewald energy TEWEN = 355010.96314840 -Hartree energ DENC = -405028.09376054 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.70772186 PAW double counting = 62255.06010439 -60635.50608666 entropy T*S EENTRO = -0.00650479 eigenvalues EBANDS = -2421.13316925 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.20444881 eV energy without entropy = -377.19794402 energy(sigma->0) = -377.20228055 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10205 total energy-change (2. order) :-0.3230540E+01 (-0.1190806E+00) number of electron 674.0000011 magnetization 52.1709434 augmentation part 200.7951639 magnetization 35.5699799 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.118851 electrons x Angstroem Tr[quadrupol] -14318.843085 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000413 eV added-field ion interaction -0.988178 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12126E+01 rms(broyden)= 0.12125E+01 rms(prec ) = 0.13794E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6557 2.0189 0.9910 0.9910 0.6620 0.3415 0.2829 0.2829 0.1072 0.2235 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.66374609 Ewald energy TEWEN = 355010.96314840 -Hartree energ DENC = -405069.47255295 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.07598207 PAW double counting = 62405.39262192 -60786.61122175 entropy T*S EENTRO = -0.00454373 eigenvalues EBANDS = -2378.39280249 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.43498912 eV energy without entropy = -380.43044539 energy(sigma->0) = -380.43347454 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10807 total energy-change (2. order) :-0.5557831E+01 (-0.1621036E+00) number of electron 674.0000011 magnetization 49.7015285 augmentation part 200.5486090 magnetization 33.4852312 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.182968 electrons x Angstroem Tr[quadrupol] -14319.671905 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000979 eV added-field ion interaction -3.158992 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12293E+01 rms(broyden)= 0.12293E+01 rms(prec ) = 0.15170E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7047 1.9678 1.2164 1.2164 0.6799 0.5438 0.5438 0.2820 0.2820 0.1072 0.2080 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.49236683 Ewald energy TEWEN = 355010.96314840 -Hartree energ DENC = -405112.14643726 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.54529244 PAW double counting = 62357.43403190 -60736.92267440 entropy T*S EENTRO = -0.00157534 eigenvalues EBANDS = -2338.30760622 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.99282034 eV energy without entropy = -385.99124500 energy(sigma->0) = -385.99229523 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11302 total energy-change (2. order) :-0.4608104E+01 (-0.2156035E+00) number of electron 674.0000011 magnetization 46.8296351 augmentation part 200.2106627 magnetization 31.5879057 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.087326 electrons x Angstroem Tr[quadrupol] -14320.439583 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000223 eV added-field ion interaction -1.247166 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91182E+00 rms(broyden)= 0.91179E+00 rms(prec ) = 0.10289E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7291 1.7568 1.5245 1.5245 0.9370 0.5720 0.5720 0.2833 0.2833 0.1072 0.2568 0.2031 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.40494840 Ewald energy TEWEN = 355010.96314840 -Hartree energ DENC = -405142.41000770 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 360.70710161 PAW double counting = 62216.91007549 -60593.93777059 entropy T*S EENTRO = 0.00686172 eigenvalues EBANDS = -2314.19591547 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.60092482 eV energy without entropy = -390.60778654 energy(sigma->0) = -390.60321206 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10799 total energy-change (2. order) :-0.4458145E+01 (-0.1086239E+00) number of electron 674.0000011 magnetization 45.4769248 augmentation part 200.0850037 magnetization 30.8460148 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.012376 electrons x Angstroem Tr[quadrupol] -14321.194167 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000004 eV added-field ion interaction 0.102898 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66825E+00 rms(broyden)= 0.66822E+00 rms(prec ) = 0.68006E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7113 1.7505 1.7505 1.4131 0.9263 0.5368 0.5368 0.4964 0.1072 0.2820 0.2820 0.2522 0.2018 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.75523129 Ewald energy TEWEN = 355010.96314840 -Hartree energ DENC = -405164.68449171 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.45686082 PAW double counting = 62143.02142010 -60518.82728751 entropy T*S EENTRO = 0.00152606 eigenvalues EBANDS = -2295.69611031 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -395.05906956 eV energy without entropy = -395.06059561 energy(sigma->0) = -395.05957824 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10186 total energy-change (2. order) :-0.1627380E+01 (-0.2714844E-01) number of electron 674.0000011 magnetization 42.2662292 augmentation part 200.0717349 magnetization 27.9877748 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 0.025142 electrons x Angstroem Tr[quadrupol] -14321.395626 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000018 eV added-field ion interaction -0.016003 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62892E+00 rms(broyden)= 0.62892E+00 rms(prec ) = 0.64255E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7400 2.0652 2.0652 1.0339 0.7274 0.7274 0.7838 0.7838 0.1072 0.2823 0.2823 0.3157 0.2437 0.2024 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.63631616 Ewald energy TEWEN = 355010.96314840 -Hartree energ DENC = -405167.93526685 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.29313412 PAW double counting = 62138.35714354 -60514.20750531 entropy T*S EENTRO = -0.00262128 eigenvalues EBANDS = -2292.74143127 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.68644919 eV energy without entropy = -396.68382790 energy(sigma->0) = -396.68557542 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11518 total energy-change (2. order) :-0.2884458E+01 (-0.7778952E-01) number of electron 674.0000011 magnetization 39.2275085 augmentation part 200.1262236 magnetization 26.0856893 DIPCOR: dipole corrections for dipol direction 3 min pos 241, dipolmoment 0.000000 0.000000 0.022266 electrons x Angstroem Tr[quadrupol] -14321.543653 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000015 eV added-field ion interaction -0.147041 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61603E+00 rms(broyden)= 0.61602E+00 rms(prec ) = 0.63344E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7588 2.4152 2.1885 0.9769 0.9769 0.7786 0.7570 0.7570 0.1072 0.3922 0.2825 0.2825 0.2773 0.2016 0.2297 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.50528248 Ewald energy TEWEN = 355010.96314840 -Hartree energ DENC = -405166.15999900 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.41065993 PAW double counting = 62116.58920245 -60492.58407915 entropy T*S EENTRO = -0.01241825 eigenvalues EBANDS = -2295.23333770 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.57090754 eV energy without entropy = -399.55848928 energy(sigma->0) = -399.56676812 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11712 total energy-change (2. order) :-0.2110310E+01 (-0.7353662E-01) number of electron 674.0000011 magnetization 36.9535808 augmentation part 200.1701344 magnetization 25.0206164 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.016871 electrons x Angstroem Tr[quadrupol] -14321.561261 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000008 eV added-field ion interaction -0.442289 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55276E+00 rms(broyden)= 0.55275E+00 rms(prec ) = 0.56598E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7439 2.5555 2.1964 1.0618 1.0618 0.7935 0.7935 0.6072 0.4215 0.1072 0.2825 0.2825 0.3333 0.2496 0.2037 0.2079 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.21004045 Ewald energy TEWEN = 355010.96314840 -Hartree energ DENC = -405161.75209864 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.08538061 PAW double counting = 62086.64713846 -60462.61213244 entropy T*S EENTRO = -0.01995175 eigenvalues EBANDS = -2300.15337626 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.68121786 eV energy without entropy = -401.66126611 energy(sigma->0) = -401.67456728 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11243 total energy-change (2. order) :-0.1888397E+01 (-0.3815488E-01) number of electron 674.0000011 magnetization 33.2034227 augmentation part 200.1699822 magnetization 22.2580698 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.033059 electrons x Angstroem Tr[quadrupol] -14321.577080 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000032 eV added-field ion interaction -1.162599 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51229E+00 rms(broyden)= 0.51228E+00 rms(prec ) = 0.52523E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7817 2.8189 2.0941 1.1948 1.1948 0.8859 0.8859 0.6309 0.5735 0.5735 0.1072 0.2824 0.2824 0.3249 0.2487 0.2014 0.2074 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.48970662 Ewald energy TEWEN = 355010.96314840 -Hartree energ DENC = -405156.72831767 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.64864582 PAW double counting = 62064.51204067 -60440.40000555 entropy T*S EENTRO = -0.02036766 eigenvalues EBANDS = -2304.98509832 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.56961438 eV energy without entropy = -403.54924672 energy(sigma->0) = -403.56282516 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12401 total energy-change (2. order) :-0.3005779E+01 (-0.8581965E-01) number of electron 674.0000010 magnetization 24.3554065 augmentation part 200.1176228 magnetization 14.7246531 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.018418 electrons x Angstroem Tr[quadrupol] -14321.708075 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000010 eV added-field ion interaction -0.757632 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45388E+00 rms(broyden)= 0.45387E+00 rms(prec ) = 0.46266E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9467 5.0600 2.0106 1.5849 1.5849 0.9416 0.9416 0.7128 0.6086 0.6086 0.1072 0.4026 0.2824 0.2824 0.3112 0.2476 0.2017 0.2053 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.89469560 Ewald energy TEWEN = 355010.96314840 -Hartree energ DENC = -405150.57445715 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.20663384 PAW double counting = 62053.18342727 -60429.29699214 entropy T*S EENTRO = -0.00714166 eigenvalues EBANDS = -2311.89534110 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.57539363 eV energy without entropy = -406.56825198 energy(sigma->0) = -406.57301308 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14392 total energy-change (2. order) :-0.4312904E+01 (-0.2927492E+00) number of electron 674.0000010 magnetization 22.4932789 augmentation part 200.0500077 magnetization 16.8882924 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.044144 electrons x Angstroem Tr[quadrupol] -14321.834626 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000057 eV added-field ion interaction 1.289007 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60243E+00 rms(broyden)= 0.60240E+00 rms(prec ) = 0.64423E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9472 5.6369 2.0748 1.6405 1.6405 0.9497 0.9497 0.7086 0.6122 0.6122 0.4318 0.2824 0.2824 0.1072 0.3170 0.2476 0.2017 0.2058 0.1485 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.94128776 Ewald energy TEWEN = 355010.96314840 -Hartree energ DENC = -405128.71860519 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.64918392 PAW double counting = 62002.08908278 -60378.83766734 entropy T*S EENTRO = -0.02720947 eigenvalues EBANDS = -2335.89815181 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.88829765 eV energy without entropy = -410.86108818 energy(sigma->0) = -410.87922782 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10915 total energy-change (2. order) :-0.1612043E+01 (-0.1573115E-01) number of electron 674.0000010 magnetization 22.5322451 augmentation part 200.0195317 magnetization 17.8659594 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.036166 electrons x Angstroem Tr[quadrupol] -14321.728418 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000038 eV added-field ion interaction 1.163941 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55777E+00 rms(broyden)= 0.55776E+00 rms(prec ) = 0.57956E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9016 5.6021 2.0559 1.6268 1.6268 0.9477 0.9477 0.7147 0.6104 0.6104 0.4359 0.1072 0.2824 0.2824 0.3177 0.2478 0.2068 0.2016 0.1814 0.1252 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.81624021 Ewald energy TEWEN = 355010.96314840 -Hartree energ DENC = -405120.30159057 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.05231230 PAW double counting = 61972.80081432 -60349.63261472 entropy T*S EENTRO = -0.02420253 eigenvalues EBANDS = -2344.12508155 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.50034083 eV energy without entropy = -412.47613830 energy(sigma->0) = -412.49227332 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10796 total energy-change (2. order) :-0.3225421E+00 (-0.1564201E-02) number of electron 674.0000010 magnetization 22.8116627 augmentation part 200.0233570 magnetization 18.1225414 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.036942 electrons x Angstroem Tr[quadrupol] -14321.727604 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000040 eV added-field ion interaction 1.188929 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55796E+00 rms(broyden)= 0.55796E+00 rms(prec ) = 0.58042E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8721 5.6238 2.0880 1.6144 1.6144 0.9450 0.9450 0.7271 0.6074 0.6074 0.2957 0.4379 0.2824 0.2824 0.3185 0.1072 0.2476 0.2016 0.2066 0.1653 0.1255 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.84122708 Ewald energy TEWEN = 355010.96314840 -Hartree energ DENC = -405120.58262164 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.72724649 PAW double counting = 61973.66871717 -60350.50524163 entropy T*S EENTRO = -0.02438807 eigenvalues EBANDS = -2343.86160403 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.82288291 eV energy without entropy = -412.79849484 energy(sigma->0) = -412.81475356 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10180 total energy-change (2. order) : 0.6398594E-01 (-0.6791007E-03) number of electron 674.0000010 magnetization 21.2656056 augmentation part 200.0146991 magnetization 16.4408228 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.044048 electrons x Angstroem Tr[quadrupol] -14321.783741 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000057 eV added-field ion interaction 1.417615 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56206E+00 rms(broyden)= 0.56206E+00 rms(prec ) = 0.58865E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8984 5.9160 2.0310 1.6241 1.6241 0.9456 0.9456 0.6473 0.6473 0.7440 0.6071 0.6071 0.4498 0.1072 0.2824 0.2824 0.3209 0.2479 0.2017 0.2071 0.2144 0.2144 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.06989563 Ewald energy TEWEN = 355010.96314840 -Hartree energ DENC = -405123.02652107 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.80455097 PAW double counting = 61959.90564861 -60336.59764200 entropy T*S EENTRO = -0.02541336 eigenvalues EBANDS = -2341.80319746 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.75889698 eV energy without entropy = -412.73348362 energy(sigma->0) = -412.75042586 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12264 total energy-change (2. order) :-0.4165218E-01 (-0.4599608E-02) number of electron 674.0000010 magnetization 20.5322222 augmentation part 200.0558135 magnetization 16.3786115 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.044158 electrons x Angstroem Tr[quadrupol] -14321.634114 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000057 eV added-field ion interaction 1.552909 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57361E+00 rms(broyden)= 0.57361E+00 rms(prec ) = 0.60930E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8557 5.8703 2.0290 1.6193 1.6193 0.9446 0.9446 0.5456 0.5456 0.7435 0.6079 0.6079 0.4520 0.1072 0.2824 0.2824 0.3215 0.2481 0.2189 0.2189 0.2017 0.2075 0.2066 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.20518977 Ewald energy TEWEN = 355010.96314840 -Hartree energ DENC = -405112.90958225 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.77281640 PAW double counting = 61974.82297693 -60351.68884577 entropy T*S EENTRO = -0.01855747 eigenvalues EBANDS = -2351.89832848 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.80054915 eV energy without entropy = -412.78199169 energy(sigma->0) = -412.79436333 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10803 total energy-change (2. order) : 0.7726690E-01 (-0.1033238E-02) number of electron 674.0000010 magnetization 21.1867764 augmentation part 200.0637476 magnetization 17.3625441 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.047062 electrons x Angstroem Tr[quadrupol] -14321.557407 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000065 eV added-field ion interaction 1.655029 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57457E+00 rms(broyden)= 0.57457E+00 rms(prec ) = 0.61401E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8780 5.7878 1.9977 1.3328 1.6108 1.6108 0.9422 0.9422 0.6157 0.6157 0.7483 0.6098 0.6098 0.4573 0.1072 0.2824 0.2824 0.3223 0.2476 0.2371 0.2371 0.2051 0.2016 0.1904 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.30730191 Ewald energy TEWEN = 355010.96314840 -Hartree energ DENC = -405108.58809931 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.85237524 PAW double counting = 61973.83220277 -60350.71845045 entropy T*S EENTRO = -0.01419780 eigenvalues EBANDS = -2356.30819632 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.72328225 eV energy without entropy = -412.70908445 energy(sigma->0) = -412.71854965 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10269 total energy-change (2. order) : 0.4314125E-01 (-0.4091742E-03) number of electron 674.0000010 magnetization 22.0759363 augmentation part 200.0691594 magnetization 17.9209783 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.044586 electrons x Angstroem Tr[quadrupol] -14321.607123 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000058 eV added-field ion interaction 1.567955 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57142E+00 rms(broyden)= 0.57142E+00 rms(prec ) = 0.61046E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8749 5.7298 1.8678 1.9829 1.6100 1.6100 0.9427 0.9427 0.6798 0.6798 0.7514 0.6087 0.6087 0.4547 0.1072 0.3215 0.2824 0.2824 0.2272 0.2272 0.2480 0.2017 0.2077 0.2112 0.2112 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.22023478 Ewald energy TEWEN = 355010.96314840 -Hartree energ DENC = -405111.39463286 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.90501117 PAW double counting = 61976.61444933 -60353.50642150 entropy T*S EENTRO = -0.01879291 eigenvalues EBANDS = -2353.41377073 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.68014100 eV energy without entropy = -412.66134809 energy(sigma->0) = -412.67387670 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10888 total energy-change (2. order) : 0.8634899E-01 (-0.6542459E-03) number of electron 674.0000010 magnetization 25.3735464 augmentation part 200.0725333 magnetization 20.7439240 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.043065 electrons x Angstroem Tr[quadrupol] -14321.673660 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000054 eV added-field ion interaction 1.514485 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56663E+00 rms(broyden)= 0.56663E+00 rms(prec ) = 0.60875E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9511 5.6102 3.8250 1.9660 1.6223 1.6223 0.8862 0.8862 0.9475 0.9475 0.7615 0.5953 0.5953 0.4013 0.4013 0.4254 0.1072 0.2824 0.2824 0.3194 0.2493 0.2353 0.2016 0.2100 0.2100 0.1860 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.16676877 Ewald energy TEWEN = 355010.96314840 -Hartree energ DENC = -405114.86490745 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.02037068 PAW double counting = 61981.49491792 -60358.38350994 entropy T*S EENTRO = -0.02367403 eigenvalues EBANDS = -2349.91753967 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.59379201 eV energy without entropy = -412.57011798 energy(sigma->0) = -412.58590067 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14736 total energy-change (2. order) : 0.3145111E+00 (-0.5368108E-02) number of electron 674.0000010 magnetization 32.8605796 augmentation part 200.0782258 magnetization 26.3120751 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.041646 electrons x Angstroem Tr[quadrupol] -14321.910214 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000051 eV added-field ion interaction 1.588830 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53819E+00 rms(broyden)= 0.53818E+00 rms(prec ) = 0.59747E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1371 7.5409 6.5237 2.1004 1.6957 1.6957 1.0061 1.0061 0.9596 0.9596 0.7392 0.5886 0.5886 0.5605 0.5605 0.4484 0.1072 0.2825 0.2825 0.3395 0.3000 0.2552 0.2441 0.2017 0.2037 0.2037 0.1700 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.24111654 Ewald energy TEWEN = 355010.96314840 -Hartree energ DENC = -405125.67297774 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.51780889 PAW double counting = 62000.20909365 -60377.04758519 entropy T*S EENTRO = -0.02818897 eigenvalues EBANDS = -2339.41232978 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.27928090 eV energy without entropy = -412.25109192 energy(sigma->0) = -412.26988457 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17123 total energy-change (2. order) : 0.5955128E+00 (-0.2582412E-01) number of electron 674.0000011 magnetization 38.8765816 augmentation part 200.0713402 magnetization 29.0667975 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.033117 electrons x Angstroem Tr[quadrupol] -14322.167839 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000032 eV added-field ion interaction 1.263452 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61192E+00 rms(broyden)= 0.61190E+00 rms(prec ) = 0.67146E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1854 9.8992 6.3591 2.1121 1.7078 1.7078 1.0231 1.0231 0.9583 0.9583 0.7168 0.5923 0.5923 0.5769 0.5769 0.4621 0.1072 0.2825 0.2825 0.3368 0.2991 0.2576 0.2449 0.2017 0.2035 0.2035 0.1724 0.1482 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.91575796 Ewald energy TEWEN = 355010.96314840 -Hartree energ DENC = -405139.19321524 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.85828422 PAW double counting = 62017.40718928 -60394.24649248 entropy T*S EENTRO = -0.00695479 eigenvalues EBANDS = -2326.33211875 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.68376808 eV energy without entropy = -411.67681329 energy(sigma->0) = -411.68144981 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15629 total energy-change (2. order) : 0.8100399E+00 (-0.1079066E-01) number of electron 674.0000010 magnetization 19.5024603 augmentation part 200.0147056 magnetization 8.8913142 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.016189 electrons x Angstroem Tr[quadrupol] -14322.344103 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000008 eV added-field ion interaction 0.617628 eV (added to PSCEN) Broyden mixing: rms(total) = 0.88836E+00 rms(broyden)= 0.88836E+00 rms(prec ) = 0.92230E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0118 8.5114 2.4578 2.1763 1.5210 1.6575 1.6575 0.9954 0.9954 0.9422 0.9422 0.7617 0.6101 0.6101 0.5545 0.5545 0.4871 0.1072 0.2825 0.2825 0.3580 0.3125 0.2837 0.2503 0.2420 0.2016 0.2039 0.2039 0.1691 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.26995852 Ewald energy TEWEN = 355010.96314840 -Hartree energ DENC = -405148.86725372 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.21190020 PAW double counting = 62039.49682399 -60416.56197268 entropy T*S EENTRO = 0.00434565 eigenvalues EBANDS = -2316.34131181 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.87372814 eV energy without entropy = -410.87807379 energy(sigma->0) = -410.87517669 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17836 total energy-change (2. order) :-0.1118865E+01 (-0.9899578E-01) number of electron 674.0000010 magnetization 10.2935893 augmentation part 200.0861837 magnetization 5.9608193 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.047412 electrons x Angstroem Tr[quadrupol] -14320.974831 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000066 eV added-field ion interaction 1.384424 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53691E+00 rms(broyden)= 0.53686E+00 rms(prec ) = 0.57558E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1708 12.1536 2.5389 2.5389 2.2349 1.7663 1.7663 1.1039 1.1039 0.8236 0.8236 0.7336 0.7336 0.6206 0.6206 0.6016 0.4589 0.4589 0.1072 0.2825 0.2825 0.3431 0.3093 0.2735 0.2519 0.2427 0.2017 0.2038 0.2038 0.1691 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.03669642 Ewald energy TEWEN = 355010.96314840 -Hartree energ DENC = -405088.01501265 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.87675869 PAW double counting = 61915.15299641 -60291.69997330 entropy T*S EENTRO = -0.02475032 eigenvalues EBANDS = -2377.23309027 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.99259332 eV energy without entropy = -411.96784300 energy(sigma->0) = -411.98434321 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17408 total energy-change (2. order) :-0.1047998E+01 (-0.3482797E-01) number of electron 674.0000010 magnetization 3.5271902 augmentation part 200.1036573 magnetization 2.0404572 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.065770 electrons x Angstroem Tr[quadrupol] -14319.783386 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000127 eV added-field ion interaction 1.135544 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42612E+00 rms(broyden)= 0.42610E+00 rms(prec ) = 0.45448E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2956 16.4640 2.6171 2.6171 2.1985 1.7881 1.7881 1.1081 1.1081 0.7894 0.7894 0.8115 0.8115 0.6042 0.6042 0.6156 0.5034 0.5034 0.1072 0.3517 0.2825 0.2825 0.3169 0.2777 0.2622 0.2465 0.2401 0.2016 0.2038 0.2038 0.1691 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.78775555 Ewald energy TEWEN = 355010.96314840 -Hartree energ DENC = -405038.14857984 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.54178294 PAW double counting = 61850.62260619 -60227.51971041 entropy T*S EENTRO = 0.01341273 eigenvalues EBANDS = -2426.25163993 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.04059106 eV energy without entropy = -413.05400379 energy(sigma->0) = -413.04506197 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16431 total energy-change (2. order) :-0.1020722E+01 (-0.1479165E-01) number of electron 674.0000010 magnetization 1.1926867 augmentation part 200.1609324 magnetization 0.6429770 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.077946 electrons x Angstroem Tr[quadrupol] -14318.869202 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000178 eV added-field ion interaction 1.578325 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32303E+00 rms(broyden)= 0.32302E+00 rms(prec ) = 0.35264E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3225 18.3323 2.6488 2.6488 2.1033 1.7164 1.7164 1.1296 1.1296 0.7939 0.7939 0.8662 0.8662 0.6481 0.5895 0.5895 0.5187 0.5187 0.1072 0.3541 0.2825 0.2825 0.3194 0.2810 0.2810 0.2484 0.2424 0.2017 0.2036 0.2036 0.2109 0.1691 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.23048547 Ewald energy TEWEN = 355010.96314840 -Hartree energ DENC = -405001.31526899 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.23850789 PAW double counting = 61835.00329389 -60212.45743398 entropy T*S EENTRO = 0.00591459 eigenvalues EBANDS = -2462.68059388 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.06131330 eV energy without entropy = -414.06722790 energy(sigma->0) = -414.06328483 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14292 total energy-change (2. order) :-0.3248653E+00 (-0.2865126E-02) number of electron 674.0000010 magnetization 0.7375188 augmentation part 200.1986641 magnetization 0.7701816 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.086700 electrons x Angstroem Tr[quadrupol] -14318.524820 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000220 eV added-field ion interaction 2.014273 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31373E+00 rms(broyden)= 0.31373E+00 rms(prec ) = 0.34160E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2965 18.5601 2.6745 2.6745 2.0524 1.6890 1.6890 1.1503 1.1503 0.8020 0.8020 0.8712 0.8712 0.6608 0.5850 0.5850 0.5226 0.5226 0.1072 0.3435 0.2824 0.2824 0.2903 0.2903 0.3113 0.2748 0.2521 0.2425 0.2017 0.2038 0.2038 0.1688 0.1715 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.66639118 Ewald energy TEWEN = 355010.96314840 -Hartree energ DENC = -404986.89724266 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.78772537 PAW double counting = 61847.51365219 -60225.37917895 entropy T*S EENTRO = 0.00300820 eigenvalues EBANDS = -2476.99431567 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.38617862 eV energy without entropy = -414.38918682 energy(sigma->0) = -414.38718135 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10586 total energy-change (2. order) :-0.1667527E+00 (-0.3798219E-03) number of electron 674.0000010 magnetization 0.9277560 augmentation part 200.2063678 magnetization 1.1082638 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.089533 electrons x Angstroem Tr[quadrupol] -14318.386595 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000235 eV added-field ion interaction 2.080080 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29027E+00 rms(broyden)= 0.29027E+00 rms(prec ) = 0.31489E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3163 18.9655 2.7351 2.7351 1.8399 1.8399 1.8366 1.1824 1.1824 0.8721 0.8721 0.9029 0.9029 0.6813 0.6813 0.6350 0.6350 0.6252 0.4917 0.4917 0.1072 0.2825 0.2825 0.3461 0.3165 0.2883 0.2649 0.2499 0.2425 0.2017 0.2038 0.2038 0.1689 0.1696 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.73218354 Ewald energy TEWEN = 355010.96314840 -Hartree energ DENC = -404981.59097856 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.57233215 PAW double counting = 61860.51714451 -60238.59382838 entropy T*S EENTRO = 0.00351129 eigenvalues EBANDS = -2482.10707761 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.55293136 eV energy without entropy = -414.55644265 energy(sigma->0) = -414.55410179 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13321 total energy-change (2. order) :-0.9743027E+00 (-0.2097793E-02) number of electron 674.0000010 magnetization 1.7763551 augmentation part 200.2093098 magnetization 2.0045765 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.093837 electrons x Angstroem Tr[quadrupol] -14317.972413 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000258 eV added-field ion interaction 1.620126 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18384E+00 rms(broyden)= 0.18384E+00 rms(prec ) = 0.19284E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3424 19.8327 2.8228 2.8228 2.2118 2.2118 1.5249 1.2650 1.2650 1.0143 1.0143 0.8407 0.8407 0.7412 0.7412 0.6072 0.6072 0.6045 0.4887 0.4887 0.1072 0.3794 0.2825 0.2825 0.3473 0.3063 0.2897 0.2626 0.2503 0.2422 0.2017 0.2038 0.2038 0.1693 0.1683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.27220613 Ewald energy TEWEN = 355010.96314840 -Hartree energ DENC = -404967.04822492 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.44815350 PAW double counting = 61898.89078394 -60277.50352395 entropy T*S EENTRO = 0.00367982 eigenvalues EBANDS = -2495.50409028 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.52723403 eV energy without entropy = -415.53091385 energy(sigma->0) = -415.52846064 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14407 total energy-change (2. order) :-0.8906725E+00 (-0.2792197E-02) number of electron 674.0000010 magnetization 1.8738622 augmentation part 200.2156335 magnetization 1.9700886 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 0.100687 electrons x Angstroem Tr[quadrupol] -14317.264798 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000297 eV added-field ion interaction 0.236326 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12227E+00 rms(broyden)= 0.12226E+00 rms(prec ) = 0.12967E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3350 20.3706 2.8355 2.8355 2.2541 2.2541 1.4816 1.2974 1.2974 1.0057 1.0057 0.8460 0.8460 0.7587 0.7587 0.5939 0.5939 0.5883 0.5192 0.4757 0.4757 0.1072 0.3636 0.2825 0.2825 0.3240 0.3048 0.2749 0.2567 0.2475 0.2423 0.2017 0.2038 0.2038 0.1692 0.1681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.88836686 Ewald energy TEWEN = 355010.96314840 -Hartree energ DENC = -404946.63533682 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.37752264 PAW double counting = 61928.01742797 -60307.08499594 entropy T*S EENTRO = 0.00045173 eigenvalues EBANDS = -2513.89512466 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.41790650 eV energy without entropy = -416.41835823 energy(sigma->0) = -416.41805708 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10939 total energy-change (2. order) :-0.3364551E-01 (-0.4149445E-03) number of electron 674.0000010 magnetization 1.7189894 augmentation part 200.2205604 magnetization 1.7571230 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.130571 electrons x Angstroem Tr[quadrupol] -14317.383976 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000499 eV added-field ion interaction 5.370943 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10621E+00 rms(broyden)= 0.10620E+00 rms(prec ) = 0.11121E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3286 20.8263 2.8136 2.8136 2.2955 2.2955 1.4283 1.3533 1.3533 1.0085 1.0085 0.8552 0.8552 0.8222 0.8222 0.6039 0.6039 0.6003 0.6003 0.4835 0.4835 0.4050 0.1072 0.2825 0.2825 0.3392 0.3089 0.2848 0.2619 0.2501 0.2425 0.2017 0.2038 0.2038 0.1904 0.1693 0.1682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.02278157 Ewald energy TEWEN = 355010.96314840 -Hartree energ DENC = -404941.64850327 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.31359036 PAW double counting = 61921.58602607 -60300.60981118 entropy T*S EENTRO = 0.00068163 eigenvalues EBANDS = -2524.03009889 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.45155201 eV energy without entropy = -416.45223364 energy(sigma->0) = -416.45177922 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10845 total energy-change (2. order) :-0.6858989E-01 (-0.3907121E-03) number of electron 674.0000010 magnetization 1.2094298 augmentation part 200.2271578 magnetization 1.2216374 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.154340 electrons x Angstroem Tr[quadrupol] -14317.306978 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000697 eV added-field ion interaction 9.111647 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89003E-01 rms(broyden)= 0.89002E-01 rms(prec ) = 0.96318E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3359 21.4604 2.7319 2.7319 2.3731 2.3731 1.4243 1.4243 1.3744 1.0481 1.0481 0.8547 0.8547 0.9349 0.9349 0.6135 0.6135 0.6397 0.6397 0.5739 0.4844 0.4844 0.1072 0.2825 0.2825 0.3509 0.3348 0.3045 0.2802 0.2617 0.2500 0.2422 0.2017 0.2038 0.2038 0.1689 0.1699 0.1663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.76328748 Ewald energy TEWEN = 355010.96314840 -Hartree energ DENC = -404933.79857934 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.20868972 PAW double counting = 61911.67321332 -60290.61316453 entropy T*S EENTRO = -0.00027754 eigenvalues EBANDS = -2535.66709274 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.52014190 eV energy without entropy = -416.51986437 energy(sigma->0) = -416.52004939 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11659 total energy-change (2. order) :-0.8029053E-01 (-0.6261172E-03) number of electron 674.0000010 magnetization 0.6872403 augmentation part 200.2291081 magnetization 0.7458579 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.155760 electrons x Angstroem Tr[quadrupol] -14316.955896 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000710 eV added-field ion interaction 10.124953 eV (added to PSCEN) Broyden mixing: rms(total) = 0.80475E-01 rms(broyden)= 0.80473E-01 rms(prec ) = 0.85740E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3398 22.2182 2.6966 2.6966 2.2066 2.1208 2.1208 1.2596 1.2596 1.0660 1.0660 1.0722 1.0722 0.8489 0.8489 0.7158 0.7158 0.6122 0.6122 0.6061 0.4828 0.4828 0.1072 0.3721 0.2825 0.2825 0.3445 0.3032 0.3032 0.2690 0.2644 0.2496 0.2424 0.2017 0.2038 0.2038 0.1694 0.1686 0.1658 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.77658137 Ewald energy TEWEN = 355010.96314840 -Hartree energ DENC = -404922.28444003 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.09066105 PAW double counting = 61906.62672136 -60285.48071276 entropy T*S EENTRO = -0.00085533 eigenvalues EBANDS = -2548.24216981 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.60043244 eV energy without entropy = -416.59957711 energy(sigma->0) = -416.60014733 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11856 total energy-change (2. order) :-0.1165015E+00 (-0.7508703E-03) number of electron 674.0000010 magnetization 0.6089297 augmentation part 200.2298359 magnetization 0.7282463 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.154522 electrons x Angstroem Tr[quadrupol] -14316.490911 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000699 eV added-field ion interaction 10.044456 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76178E-01 rms(broyden)= 0.76177E-01 rms(prec ) = 0.89731E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3455 22.6669 2.7060 2.7060 2.8666 2.1156 2.1156 1.1947 1.1947 1.0780 1.0780 1.0636 1.0636 0.8429 0.8429 0.7794 0.7794 0.6096 0.6096 0.6271 0.4844 0.4844 0.4529 0.1072 0.3727 0.2825 0.2825 0.3354 0.3085 0.2897 0.2715 0.2587 0.2501 0.2422 0.2017 0.2038 0.2038 0.1694 0.1685 0.1653 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.69609536 Ewald energy TEWEN = 355010.96314840 -Hartree energ DENC = -404908.76183397 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.95765813 PAW double counting = 61903.64348768 -60282.32210503 entropy T*S EENTRO = -0.00133426 eigenvalues EBANDS = -2561.84268357 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.71693395 eV energy without entropy = -416.71559969 energy(sigma->0) = -416.71648920 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11316 total energy-change (2. order) :-0.1112834E+00 (-0.4742935E-03) number of electron 674.0000010 magnetization 0.6884457 augmentation part 200.2321358 magnetization 0.7941382 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.157934 electrons x Angstroem Tr[quadrupol] -14316.185648 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000730 eV added-field ion interaction 9.795051 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52017E-01 rms(broyden)= 0.52016E-01 rms(prec ) = 0.56561E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3695 23.1731 3.2988 2.7184 2.7184 2.3196 2.3196 1.2960 1.2960 1.1170 1.1170 1.1437 0.8408 0.8408 0.9173 0.9173 0.7530 0.7530 0.6092 0.6092 0.5556 0.4913 0.4913 0.4263 0.1072 0.2825 0.2825 0.3516 0.3287 0.3065 0.2842 0.2038 0.2038 0.2017 0.2615 0.2421 0.2487 0.2487 0.1694 0.1685 0.1654 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.44665870 Ewald energy TEWEN = 355010.96314840 -Hartree energ DENC = -404899.60446292 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.83828824 PAW double counting = 61903.39114770 -60281.94265165 entropy T*S EENTRO = -0.00069947 eigenvalues EBANDS = -2570.87027968 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.82821738 eV energy without entropy = -416.82751791 energy(sigma->0) = -416.82798422 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12434 total energy-change (2. order) :-0.1115106E+00 (-0.1110856E-02) number of electron 674.0000010 magnetization 0.4733313 augmentation part 200.2397805 magnetization 0.5164236 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.163160 electrons x Angstroem Tr[quadrupol] -14315.742635 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000779 eV added-field ion interaction 9.632341 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57411E-01 rms(broyden)= 0.57408E-01 rms(prec ) = 0.61480E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3707 23.3045 4.0595 2.7218 2.7218 2.1743 2.1743 1.5837 1.2832 1.2832 1.1275 1.1275 0.8417 0.8417 0.9254 0.9254 0.6903 0.6903 0.6100 0.6100 0.5512 0.5512 0.4874 0.4874 0.1072 0.3931 0.2825 0.2825 0.3471 0.3217 0.2986 0.2842 0.2017 0.2038 0.2038 0.2613 0.2499 0.2429 0.2424 0.1694 0.1685 0.1654 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.28390031 Ewald energy TEWEN = 355010.96314840 -Hartree energ DENC = -404885.83267889 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.70718697 PAW double counting = 61916.87031847 -60295.37598513 entropy T*S EENTRO = -0.00084683 eigenvalues EBANDS = -2584.50540462 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.93972800 eV energy without entropy = -416.93888117 energy(sigma->0) = -416.93944572 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11512 total energy-change (2. order) :-0.2306065E-01 (-0.4512821E-03) number of electron 674.0000010 magnetization 0.1424282 augmentation part 200.2396966 magnetization 0.1888872 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.152250 electrons x Angstroem Tr[quadrupol] -14315.443598 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000678 eV added-field ion interaction 8.079757 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44428E-01 rms(broyden)= 0.44427E-01 rms(prec ) = 0.46526E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3997 23.5936 5.2504 2.7325 2.7325 2.2948 1.9859 1.9859 1.2308 1.2308 1.1085 1.1085 0.9752 0.9752 0.8424 0.8424 0.8401 0.8401 0.6083 0.6083 0.6029 0.6029 0.4889 0.4889 0.4654 0.1072 0.3628 0.2825 0.2825 0.3349 0.3070 0.2864 0.2864 0.2017 0.2038 0.2038 0.2600 0.2496 0.2424 0.2403 0.1694 0.1685 0.1654 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.73141678 Ewald energy TEWEN = 355010.96314840 -Hartree energ DENC = -404878.73852762 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.67309090 PAW double counting = 61925.51888915 -60304.04959835 entropy T*S EENTRO = -0.00092753 eigenvalues EBANDS = -2590.01091370 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.96278865 eV energy without entropy = -416.96186112 energy(sigma->0) = -416.96247947 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12115 total energy-change (2. order) :-0.7058899E-01 (-0.7516580E-03) number of electron 674.0000010 magnetization 0.0741701 augmentation part 200.2455766 magnetization 0.1332889 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.136140 electrons x Angstroem Tr[quadrupol] -14315.155455 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000542 eV added-field ion interaction 6.412403 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39339E-01 rms(broyden)= 0.39338E-01 rms(prec ) = 0.45899E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4136 23.8578 6.0445 2.7332 2.7332 2.2405 2.2026 2.2026 1.2316 1.2316 1.0940 1.0940 0.8425 0.8425 0.9591 0.9591 0.9338 0.9338 0.6081 0.6081 0.6115 0.5383 0.5383 0.4936 0.4936 0.4214 0.1072 0.3568 0.2825 0.2825 0.3289 0.3079 0.2881 0.2762 0.2016 0.2038 0.2038 0.2610 0.2498 0.2423 0.2390 0.1694 0.1685 0.1654 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.06419848 Ewald energy TEWEN = 355010.96314840 -Hartree energ DENC = -404871.58079407 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.59188595 PAW double counting = 61928.24734694 -60306.82446515 entropy T*S EENTRO = -0.00061455 eigenvalues EBANDS = -2595.44471696 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.03337764 eV energy without entropy = -417.03276309 energy(sigma->0) = -417.03317279 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12024 total energy-change (2. order) :-0.7692670E-01 (-0.6890119E-03) number of electron 674.0000010 magnetization 0.0643773 augmentation part 200.2503101 magnetization 0.0952568 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.125941 electrons x Angstroem Tr[quadrupol] -14314.965994 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000464 eV added-field ion interaction 5.556285 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26932E-01 rms(broyden)= 0.26931E-01 rms(prec ) = 0.28967E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4437 23.9272 7.3445 2.7271 2.7271 2.3725 2.3257 2.3257 1.2263 1.2263 1.1027 1.1027 1.1549 1.1549 0.8424 0.8424 0.9163 0.9163 0.6094 0.6094 0.6662 0.6327 0.6327 0.4897 0.4897 0.4949 0.1072 0.3693 0.2825 0.2825 0.3411 0.3186 0.3030 0.2876 0.2017 0.2038 0.2038 0.2661 0.2619 0.2496 0.2423 0.2386 0.1694 0.1685 0.1654 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.20815884 Ewald energy TEWEN = 355010.96314840 -Hartree energ DENC = -404866.51973104 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.51407203 PAW double counting = 61926.90474690 -60305.48168498 entropy T*S EENTRO = -0.00037255 eigenvalues EBANDS = -2599.64927525 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.11030433 eV energy without entropy = -417.10993178 energy(sigma->0) = -417.11018015 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11786 total energy-change (2. order) :-0.8383542E-01 (-0.4535492E-03) number of electron 674.0000010 magnetization -0.0045664 augmentation part 200.2463042 magnetization 0.0016389 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.112717 electrons x Angstroem Tr[quadrupol] -14314.899373 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000372 eV added-field ion interaction 4.636533 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21765E-01 rms(broyden)= 0.21765E-01 rms(prec ) = 0.23051E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4888 24.1277 8.2566 2.5772 2.5772 2.7762 1.6973 1.6973 1.3701 1.3701 0.7848 0.7848 0.9678 0.9678 0.7462 0.7462 0.6137 0.6137 0.5535 0.5033 0.5033 0.4484 0.4484 0.1152 0.3545 0.3532 0.3335 0.1660 0.1688 0.1691 0.2023 0.2023 0.2029 0.3085 0.2981 0.2886 0.2388 0.2426 0.2499 0.2624 0.2624 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.28849951 Ewald energy TEWEN = 355010.96314840 -Hartree energ DENC = -404865.85063285 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.44909071 PAW double counting = 61922.30607292 -60300.85103606 entropy T*S EENTRO = -0.00015535 eigenvalues EBANDS = -2599.44976034 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.19413975 eV energy without entropy = -417.19398440 energy(sigma->0) = -417.19408797 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11092 total energy-change (2. order) :-0.4684757E-01 (-0.1434355E-03) number of electron 674.0000010 magnetization -0.0403902 augmentation part 200.2411637 magnetization -0.0283952 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.103733 electrons x Angstroem Tr[quadrupol] -14314.886071 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000315 eV added-field ion interaction 3.957494 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17801E-01 rms(broyden)= 0.17801E-01 rms(prec ) = 0.19712E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5066 24.2305 9.4067 2.5819 2.5819 2.6548 1.8806 1.8806 1.4110 1.4110 0.7851 0.7851 0.9653 0.9653 0.8104 0.6813 0.6813 0.6902 0.5498 0.5498 0.5655 0.4850 0.4850 0.1150 0.3705 0.3457 0.3398 0.1660 0.1688 0.1691 0.3225 0.2022 0.2022 0.2029 0.3024 0.2962 0.2794 0.2389 0.2426 0.2500 0.2607 0.2586 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.60951671 Ewald energy TEWEN = 355010.96314840 -Hartree energ DENC = -404866.47362798 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.41159370 PAW double counting = 61918.69961521 -60297.24154847 entropy T*S EENTRO = -0.00025158 eigenvalues EBANDS = -2598.16006662 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.24098732 eV energy without entropy = -417.24073574 energy(sigma->0) = -417.24090346 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11383 total energy-change (2. order) :-0.5898883E-01 (-0.1432861E-03) number of electron 674.0000010 magnetization -0.0662713 augmentation part 200.2378939 magnetization -0.0462543 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.097445 electrons x Angstroem Tr[quadrupol] -14314.841809 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000278 eV added-field ion interaction 3.426846 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12637E-01 rms(broyden)= 0.12637E-01 rms(prec ) = 0.14377E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5123 24.3158 10.1376 2.5864 2.5864 2.3553 2.1737 2.1737 1.4267 1.4267 0.7830 0.7830 0.9760 0.9760 0.9734 0.7215 0.7215 0.5713 0.5713 0.5878 0.5672 0.4891 0.4891 0.4235 0.1168 0.3683 0.3396 0.3396 0.1660 0.1688 0.1692 0.2023 0.2023 0.2028 0.3116 0.3142 0.2877 0.2678 0.2635 0.2388 0.2426 0.2514 0.2487 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.07890613 Ewald energy TEWEN = 355010.96314840 -Hartree energ DENC = -404865.88575292 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.35274241 PAW double counting = 61914.89619780 -60293.44221506 entropy T*S EENTRO = -0.00035511 eigenvalues EBANDS = -2598.21328111 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.29997616 eV energy without entropy = -417.29962104 energy(sigma->0) = -417.29985778 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11209 total energy-change (2. order) :-0.5280430E-01 (-0.9016519E-04) number of electron 674.0000010 magnetization -0.1075944 augmentation part 200.2362913 magnetization -0.0820943 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.092565 electrons x Angstroem Tr[quadrupol] -14314.825172 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000251 eV added-field ion interaction 3.255229 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76337E-02 rms(broyden)= 0.76334E-02 rms(prec ) = 0.84234E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5248 24.3838 10.7422 2.5842 2.5842 2.7712 2.7712 1.4808 1.4808 1.4017 1.4017 0.7813 0.7813 0.9827 0.9827 0.7431 0.7431 0.5976 0.5976 0.5855 0.5855 0.5719 0.4870 0.4870 0.1172 0.3786 0.3626 0.1660 0.1688 0.1692 0.3368 0.3286 0.3131 0.3040 0.2027 0.2027 0.2022 0.2837 0.2664 0.2618 0.2498 0.2436 0.2423 0.2384 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.90731634 Ewald energy TEWEN = 355010.96314840 -Hartree energ DENC = -404865.61906977 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.29917444 PAW double counting = 61911.75218867 -60290.30626737 entropy T*S EENTRO = -0.00039724 eigenvalues EBANDS = -2598.29950723 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.35278046 eV energy without entropy = -417.35238322 energy(sigma->0) = -417.35264804 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10907 total energy-change (2. order) :-0.3815617E-01 (-0.4247782E-04) number of electron 674.0000010 magnetization -0.0716414 augmentation part 200.2377389 magnetization -0.0360567 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.086149 electrons x Angstroem Tr[quadrupol] -14314.814440 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000217 eV added-field ion interaction 2.772585 eV (added to PSCEN) Broyden mixing: rms(total) = 0.81890E-02 rms(broyden)= 0.81889E-02 rms(prec ) = 0.92733E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5209 24.3248 11.0771 2.6111 2.6111 2.8565 2.8565 1.6063 1.6063 1.3961 1.3961 0.9908 0.9908 0.7687 0.7687 0.7309 0.7309 0.7402 0.5607 0.5607 0.5985 0.5985 0.5700 0.4788 0.4788 0.1174 0.3713 0.3507 0.3336 0.3305 0.1660 0.1688 0.1692 0.3057 0.3057 0.2027 0.2027 0.2020 0.2846 0.2637 0.2637 0.2498 0.2386 0.2432 0.2422 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.42470592 Ewald energy TEWEN = 355010.96314840 -Hartree energ DENC = -404865.81425958 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.25949966 PAW double counting = 61910.68660964 -60289.26013050 entropy T*S EENTRO = -0.00043952 eigenvalues EBANDS = -2597.60070395 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.39093662 eV energy without entropy = -417.39049710 energy(sigma->0) = -417.39079011 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9013 total energy-change (2. order) :-0.1016600E-01 (-0.9319926E-05) number of electron 674.0000010 magnetization -0.0498102 augmentation part 200.2382336 magnetization -0.0239808 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.082871 electrons x Angstroem Tr[quadrupol] -14314.802501 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000201 eV added-field ion interaction 2.419816 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65937E-02 rms(broyden)= 0.65936E-02 rms(prec ) = 0.79823E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4202 18.3369 10.7940 2.7773 2.7773 2.7990 2.1500 2.0448 1.1167 0.9561 0.9561 0.9884 0.9884 0.6678 0.6678 0.7042 0.5831 0.5831 0.5734 0.5734 0.4734 0.4734 0.1029 0.3705 0.3705 0.3573 0.1658 0.1684 0.1695 0.2004 0.2004 0.3207 0.3090 0.3006 0.2876 0.2324 0.2679 0.2618 0.2532 0.2391 0.2454 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.07195263 Ewald energy TEWEN = 355010.96314840 -Hartree energ DENC = -404865.96642732 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.25048610 PAW double counting = 61911.45819868 -60290.03046956 entropy T*S EENTRO = -0.00043803 eigenvalues EBANDS = -2597.09818684 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.40110262 eV energy without entropy = -417.40066459 energy(sigma->0) = -417.40095661 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8780 total energy-change (2. order) :-0.5487697E-02 (-0.6770056E-05) number of electron 674.0000010 magnetization -0.0098030 augmentation part 200.2386741 magnetization 0.0064196 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.080013 electrons x Angstroem Tr[quadrupol] -14314.804138 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000187 eV added-field ion interaction 2.336375 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41756E-02 rms(broyden)= 0.41754E-02 rms(prec ) = 0.52956E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4179 18.2537 11.1687 2.7707 2.7707 2.9333 2.2442 2.1307 1.1607 0.9815 0.9815 0.9127 0.9127 0.7322 0.7322 0.7390 0.6870 0.6870 0.5453 0.5453 0.5725 0.4551 0.1070 0.4254 0.3714 0.3714 0.3355 0.1659 0.1685 0.1695 0.2007 0.2007 0.3171 0.3050 0.2954 0.2863 0.2323 0.2679 0.2617 0.2523 0.2391 0.2447 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.98852518 Ewald energy TEWEN = 355010.96314840 -Hartree energ DENC = -404866.27159814 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.24776259 PAW double counting = 61912.11509023 -60290.67849983 entropy T*S EENTRO = -0.00039933 eigenvalues EBANDS = -2596.72125273 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.40659032 eV energy without entropy = -417.40619099 energy(sigma->0) = -417.40645721 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8202 total energy-change (2. order) :-0.2676440E-02 (-0.4373323E-05) number of electron 674.0000010 magnetization 0.0141987 augmentation part 200.2385804 magnetization 0.0200533 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.078022 electrons x Angstroem Tr[quadrupol] -14314.798082 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000178 eV added-field ion interaction 2.045431 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26114E-02 rms(broyden)= 0.26112E-02 rms(prec ) = 0.30809E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4116 18.2595 11.3493 3.2528 2.6874 2.6874 2.2553 2.1741 1.2468 0.9902 0.9902 0.8960 0.8960 0.7616 0.7616 0.9480 0.7193 0.7193 0.5457 0.5457 0.5865 0.4498 0.4498 0.1062 0.3747 0.3747 0.3555 0.1658 0.1684 0.1696 0.2007 0.2007 0.3335 0.3122 0.2952 0.2952 0.2303 0.2390 0.2450 0.2522 0.2608 0.2681 0.2653 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.69759078 Ewald energy TEWEN = 355010.96314840 -Hartree energ DENC = -404866.64195605 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.24696656 PAW double counting = 61912.93104597 -60291.49556013 entropy T*S EENTRO = -0.00040052 eigenvalues EBANDS = -2596.06073508 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.40926676 eV energy without entropy = -417.40886624 energy(sigma->0) = -417.40913325 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7807 total energy-change (2. order) :-0.1674321E-02 (-0.3472865E-05) number of electron 674.0000010 magnetization 0.0061369 augmentation part 200.2384302 magnetization 0.0051817 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.076037 electrons x Angstroem Tr[quadrupol] -14314.794949 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000169 eV added-field ion interaction 1.766532 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19057E-02 rms(broyden)= 0.19054E-02 rms(prec ) = 0.19925E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4071 18.3823 11.4171 3.6182 2.6738 2.6738 2.2215 2.1745 1.4295 1.0112 1.0112 1.0455 0.8915 0.8915 0.7521 0.7521 0.7144 0.7144 0.5506 0.5506 0.5762 0.5061 0.5061 0.1080 0.4006 0.3752 0.3752 0.1658 0.1684 0.1696 0.2005 0.2005 0.3339 0.3258 0.2163 0.3007 0.3007 0.2388 0.2477 0.2477 0.2593 0.2593 0.2671 0.2819 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.41870085 Ewald energy TEWEN = 355010.96314840 -Hartree energ DENC = -404867.12893155 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.24773820 PAW double counting = 61913.23524684 -60291.79951460 entropy T*S EENTRO = -0.00038497 eigenvalues EBANDS = -2595.29757756 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.41094108 eV energy without entropy = -417.41055611 energy(sigma->0) = -417.41081275 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6853 total energy-change (2. order) :-0.3954048E-03 (-0.1295754E-05) number of electron 674.0000010 magnetization -0.0046716 augmentation part 200.2386063 magnetization -0.0042776 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.075069 electrons x Angstroem Tr[quadrupol] -14314.775538 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000165 eV added-field ion interaction 1.296098 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13023E-02 rms(broyden)= 0.13019E-02 rms(prec ) = 0.14266E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4051 18.4439 11.4211 3.9727 2.7088 2.7088 2.1923 2.1923 1.6057 1.0917 1.0102 1.0102 0.9060 0.9060 0.7572 0.7572 0.8024 0.7087 0.6272 0.6272 0.5420 0.5420 0.1027 0.4415 0.4415 0.4090 0.3755 0.3755 0.1658 0.1684 0.1695 0.1980 0.2016 0.2016 0.3306 0.3205 0.2984 0.2984 0.2795 0.2388 0.2463 0.2463 0.2577 0.2577 0.2676 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.94827083 Ewald energy TEWEN = 355010.96314840 -Hartree energ DENC = -404867.33206963 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.24821243 PAW double counting = 61913.28969295 -60291.85553792 entropy T*S EENTRO = -0.00038511 eigenvalues EBANDS = -2594.62330175 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.41133648 eV energy without entropy = -417.41095138 energy(sigma->0) = -417.41120812 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6763 total energy-change (2. order) :-0.1761648E-03 (-0.9156716E-06) number of electron 674.0000010 magnetization -0.0015686 augmentation part 200.2385937 magnetization 0.0008376 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.072843 electrons x Angstroem Tr[quadrupol] -14314.917848 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000155 eV added-field ion interaction 4.083064 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10963E-02 rms(broyden)= 0.10958E-02 rms(prec ) = 0.13822E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2177 11.1392 9.4027 3.2135 2.4113 2.4113 2.1974 1.8551 1.8551 0.8948 0.8948 0.9501 0.9219 0.9219 0.6037 0.6037 0.7007 0.6567 0.6567 0.5769 0.5769 0.0969 0.4372 0.3816 0.3646 0.3485 0.1656 0.1684 0.1695 0.1945 0.2014 0.3281 0.3014 0.3014 0.2861 0.2388 0.2388 0.2488 0.2601 0.2668 0.2657 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.73524692 Ewald energy TEWEN = 355010.96314840 -Hartree energ DENC = -404867.51929188 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.24873848 PAW double counting = 61913.13538107 -60291.70133189 entropy T*S EENTRO = -0.00038017 eigenvalues EBANDS = -2597.22365689 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.41151265 eV energy without entropy = -417.41113248 energy(sigma->0) = -417.41138593 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5960 total energy-change (2. order) :-0.1452837E-03 (-0.4853761E-06) number of electron 674.0000010 magnetization 0.0040707 augmentation part 200.2384369 magnetization 0.0054530 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.071295 electrons x Angstroem Tr[quadrupol] -14314.980884 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000149 eV added-field ion interaction 5.272549 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12482E-02 rms(broyden)= 0.12478E-02 rms(prec ) = 0.17059E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2121 11.4536 9.1936 3.3325 2.4716 2.4716 2.1387 1.9164 1.9164 0.8873 0.8873 1.0539 0.9628 0.9628 0.6092 0.6092 0.7229 0.6347 0.6347 0.6658 0.5740 0.0962 0.4142 0.4142 0.3760 0.3646 0.1652 0.1685 0.1694 0.1863 0.2018 0.3320 0.3137 0.3054 0.2949 0.2841 0.2392 0.2392 0.2483 0.2553 0.2643 0.2643 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.92473753 Ewald energy TEWEN = 355010.96314840 -Hartree energ DENC = -404867.61745147 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.24913860 PAW double counting = 61913.11337357 -60291.67972911 entropy T*S EENTRO = -0.00038421 eigenvalues EBANDS = -2598.31512456 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.41165793 eV energy without entropy = -417.41127373 energy(sigma->0) = -417.41152986 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5170 total energy-change (2. order) :-0.1201086E-03 (-0.3842761E-06) number of electron 674.0000010 magnetization 0.0063299 augmentation part 200.2384062 magnetization 0.0060658 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.070756 electrons x Angstroem Tr[quadrupol] -14315.011530 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000146 eV added-field ion interaction 5.866055 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64439E-03 rms(broyden)= 0.64369E-03 rms(prec ) = 0.86042E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2069 11.4579 9.2040 3.3399 2.4852 2.4852 2.1626 2.1626 1.7783 1.2578 0.8991 0.8991 0.9785 0.9785 0.6054 0.6054 0.6899 0.6899 0.7023 0.7023 0.5439 0.5439 0.0912 0.4312 0.3823 0.3645 0.3460 0.1779 0.1655 0.1685 0.1697 0.2001 0.3287 0.3098 0.3035 0.2969 0.2792 0.2671 0.2606 0.2392 0.2392 0.2496 0.2465 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.51824634 Ewald energy TEWEN = 355010.96314840 -Hartree energ DENC = -404867.63097012 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.24907661 PAW double counting = 61913.06038065 -60291.62622214 entropy T*S EENTRO = -0.00038244 eigenvalues EBANDS = -2598.89568865 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.41177804 eV energy without entropy = -417.41139560 energy(sigma->0) = -417.41165056 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4705 total energy-change (2. order) :-0.9237973E-04 (-0.1522680E-06) number of electron 674.0000010 magnetization -0.0009042 augmentation part 200.2383233 magnetization -0.0015898 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.070921 electrons x Angstroem Tr[quadrupol] -14315.020843 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000147 eV added-field ion interaction 6.091340 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43166E-03 rms(broyden)= 0.43058E-03 rms(prec ) = 0.52055E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2037 11.4615 9.2305 3.3382 2.5084 2.5084 2.2126 2.2126 1.7144 1.6328 0.9380 0.9380 1.0485 0.9039 0.6155 0.6155 0.7934 0.7355 0.6251 0.6251 0.6392 0.5876 0.0540 0.4508 0.3827 0.3827 0.3571 0.3571 0.1787 0.1655 0.1685 0.1694 0.2001 0.3280 0.3090 0.2960 0.2960 0.2754 0.2665 0.2609 0.2391 0.2391 0.2494 0.2475 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.74353031 Ewald energy TEWEN = 355010.96314840 -Hartree energ DENC = -404867.62537122 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.24905632 PAW double counting = 61913.00345270 -60291.56916233 entropy T*S EENTRO = -0.00038316 eigenvalues EBANDS = -2599.12677476 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.41187042 eV energy without entropy = -417.41148727 energy(sigma->0) = -417.41174270 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4478 total energy-change (2. order) :-0.1606033E-03 (-0.9916731E-07) number of electron 674.0000010 magnetization -0.0041145 augmentation part 200.2383177 magnetization -0.0029078 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 0.071101 electrons x Angstroem Tr[quadrupol] -14315.027994 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000148 eV added-field ion interaction 6.318941 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63170E-03 rms(broyden)= 0.63098E-03 rms(prec ) = 0.89313E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1843 11.5203 8.5293 3.3391 2.6243 2.6243 2.2484 2.2484 1.7226 1.4681 1.4681 0.9443 0.9443 0.6247 0.6247 0.8275 0.8275 0.7380 0.6424 0.6424 0.6513 0.5636 0.0518 0.4657 0.3847 0.3847 0.4008 0.3784 0.1783 0.1655 0.1685 0.1694 0.3432 0.2002 0.3246 0.3069 0.2960 0.2960 0.2701 0.2678 0.2580 0.2385 0.2411 0.2494 0.2454 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.97113117 Ewald energy TEWEN = 355010.96314840 -Hartree energ DENC = -404867.58642891 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.24883587 PAW double counting = 61912.94308078 -60291.50929021 entropy T*S EENTRO = -0.00038102 eigenvalues EBANDS = -2599.39276040 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.41203102 eV energy without entropy = -417.41165000 energy(sigma->0) = -417.41190402 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2784 total energy-change (2. order) :-0.7758450E-04 (-0.1650024E-07) number of electron 674.0000010 magnetization -0.0024094 augmentation part 200.2383644 magnetization -0.0004234 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 0.071007 electrons x Angstroem Tr[quadrupol] -14315.035761 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000148 eV added-field ion interaction 6.522415 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43858E-03 rms(broyden)= 0.43757E-03 rms(prec ) = 0.54452E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0483 11.7675 2.9875 2.9875 1.8672 1.8672 2.0330 1.8084 1.8084 1.1879 0.9696 0.9696 0.8653 0.8653 0.7395 0.7395 0.7255 0.6646 0.0514 0.5123 0.5123 0.5432 0.5432 0.4966 0.3865 0.3564 0.1653 0.1683 0.1696 0.1819 0.3321 0.2239 0.3090 0.2971 0.2964 0.2450 0.2450 0.2704 0.2501 0.2650 0.2596 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.17460494 Ewald energy TEWEN = 355010.96314840 -Hartree energ DENC = -404867.55415979 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.24864642 PAW double counting = 61912.98483442 -60291.55147445 entropy T*S EENTRO = -0.00038079 eigenvalues EBANDS = -2599.62796108 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.41210861 eV energy without entropy = -417.41172782 energy(sigma->0) = -417.41198168 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2302 total energy-change (2. order) :-0.2305181E-04 (-0.3161529E-08) number of electron 674.0000010 magnetization -0.0041640 augmentation part 200.2383470 magnetization -0.0026485 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 0.070978 electrons x Angstroem Tr[quadrupol] -14315.034142 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000147 eV added-field ion interaction 6.519735 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28982E-03 rms(broyden)= 0.28829E-03 rms(prec ) = 0.32071E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0539 11.8604 3.2004 2.7602 1.8219 1.8219 2.2683 2.2683 1.7496 1.1785 0.9580 0.9580 0.9428 0.9428 0.8082 0.8082 0.0503 0.7174 0.6876 0.6595 0.5552 0.5552 0.4758 0.4758 0.3950 0.3641 0.1777 0.1652 0.1683 0.1697 0.1964 0.3358 0.3276 0.2232 0.3031 0.2993 0.2890 0.2688 0.2638 0.2440 0.2449 0.2498 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.17192579 Ewald energy TEWEN = 355010.96314840 -Hartree energ DENC = -404867.54821016 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.24864488 PAW double counting = 61912.99124503 -60291.55786366 entropy T*S EENTRO = -0.00038373 eigenvalues EBANDS = -2599.63127152 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.41213166 eV energy without entropy = -417.41174793 energy(sigma->0) = -417.41200375 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3059 total energy-change (2. order) :-0.1172821E-03 (-0.3909520E-07) number of electron 674.0000010 magnetization -0.0046117 augmentation part 200.2383473 magnetization -0.0028427 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 0.071073 electrons x Angstroem Tr[quadrupol] -14315.029960 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000148 eV added-field ion interaction 6.528494 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27693E-03 rms(broyden)= 0.27534E-03 rms(prec ) = 0.28494E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0539 11.8854 3.4522 2.7414 1.8552 1.8552 2.4900 2.1802 1.6986 1.2113 1.2113 0.9470 0.9470 0.8039 0.8039 0.8517 0.7758 0.0509 0.6661 0.6661 0.5715 0.5715 0.5094 0.5094 0.4108 0.3749 0.1828 0.1749 0.1652 0.1682 0.1697 0.3426 0.3317 0.2234 0.3128 0.3007 0.2970 0.2844 0.2689 0.2638 0.2434 0.2453 0.2498 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.18068397 Ewald energy TEWEN = 355010.96314840 -Hartree energ DENC = -404867.51578382 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.24845817 PAW double counting = 61912.96969269 -60291.53629621 entropy T*S EENTRO = -0.00038342 eigenvalues EBANDS = -2599.67240205 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.41224894 eV energy without entropy = -417.41186553 energy(sigma->0) = -417.41212114 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3254 total energy-change (2. order) :-0.7377729E-04 (-0.3982333E-07) number of electron 674.0000010 magnetization -0.0029172 augmentation part 200.2383513 magnetization -0.0011654 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.071216 electrons x Angstroem Tr[quadrupol] -14315.004828 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000148 eV added-field ion interaction 6.116633 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28789E-03 rms(broyden)= 0.28636E-03 rms(prec ) = 0.31779E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0701 11.8982 3.8911 2.8138 2.8138 1.8531 1.8531 2.0461 1.6233 1.6233 1.2091 0.9635 0.9635 0.8117 0.8117 0.8583 0.8583 0.0550 0.6651 0.6222 0.6222 0.6105 0.5333 0.5333 0.5302 0.4002 0.3643 0.1651 0.1784 0.1746 0.1682 0.1698 0.3341 0.3278 0.2234 0.3085 0.2977 0.2908 0.2763 0.2684 0.2637 0.2442 0.2449 0.2497 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.76882225 Ewald energy TEWEN = 355010.96314840 -Hartree energ DENC = -404867.51210194 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.24845724 PAW double counting = 61912.96439139 -60291.53109908 entropy T*S EENTRO = -0.00038353 eigenvalues EBANDS = -2599.26419077 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.41232272 eV energy without entropy = -417.41193919 energy(sigma->0) = -417.41219488 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3470 total energy-change (2. order) :-0.8534456E-04 (-0.6229874E-07) number of electron 674.0000010 magnetization -0.0026238 augmentation part 200.2383170 magnetization -0.0014533 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.071380 electrons x Angstroem Tr[quadrupol] -14314.945984 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000149 eV added-field ion interaction 5.065858 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18156E-03 rms(broyden)= 0.17912E-03 rms(prec ) = 0.18656E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0812 11.9106 4.4878 2.9413 2.9413 1.8439 1.8439 2.0072 1.7298 1.7298 1.1880 0.9864 0.9864 0.8769 0.8769 0.7817 0.7817 0.6777 0.6777 0.0525 0.6612 0.6213 0.5477 0.5477 0.5606 0.4145 0.1651 0.1756 0.1756 0.1683 0.1698 0.3722 0.3583 0.3332 0.2230 0.3166 0.3058 0.3001 0.2885 0.2764 0.2677 0.2637 0.2446 0.2446 0.2497 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.71804686 Ewald energy TEWEN = 355010.96314840 -Hartree energ DENC = -404867.50122064 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.24846883 PAW double counting = 61912.97647451 -60291.54310254 entropy T*S EENTRO = -0.00038334 eigenvalues EBANDS = -2598.22447347 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.41240806 eV energy without entropy = -417.41202472 energy(sigma->0) = -417.41228028 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3038 total energy-change (2. order) :-0.5693884E-04 (-0.3305815E-07) number of electron 674.0000010 magnetization -0.0004519 augmentation part 200.2383078 magnetization 0.0005250 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.071816 electrons x Angstroem Tr[quadrupol] -14314.790876 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000151 eV added-field ion interaction 2.097018 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23967E-03 rms(broyden)= 0.23782E-03 rms(prec ) = 0.31635E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1145 11.3595 5.1615 4.2191 2.9371 1.9763 1.9763 1.3421 1.2678 0.8848 0.8848 0.9844 0.9844 0.8689 0.7496 0.7496 0.5236 0.5236 0.6672 0.5803 0.5803 0.0552 0.5148 0.4004 0.1649 0.1688 0.1775 0.1775 0.3579 0.3374 0.3264 0.3117 0.3117 0.2312 0.2329 0.2928 0.2751 0.2459 0.2514 0.2630 0.2643 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.74920491 Ewald energy TEWEN = 355010.96314840 -Hartree energ DENC = -404867.48870608 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.24844921 PAW double counting = 61912.98446572 -60291.55108632 entropy T*S EENTRO = -0.00038356 eigenvalues EBANDS = -2595.26819059 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.41246500 eV energy without entropy = -417.41208145 energy(sigma->0) = -417.41233715 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2567 total energy-change (2. order) :-0.2109341E-04 (-0.1449285E-07) number of electron 674.0000010 magnetization -0.0020667 augmentation part 200.2382874 magnetization -0.0016614 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.071870 electrons x Angstroem Tr[quadrupol] -14314.713522 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000151 eV added-field ion interaction 0.597556 eV (added to PSCEN) Broyden mixing: rms(total) = 0.97397E-04 rms(broyden)= 0.92771E-04 rms(prec ) = 0.10267E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1427 11.4033 5.9708 4.3001 3.1280 2.1161 2.1161 1.4691 1.4691 0.9004 0.9004 1.0053 1.0053 0.9096 0.5237 0.5237 0.7175 0.7175 0.7200 0.6129 0.5854 0.0404 0.5251 0.4232 0.3910 0.1650 0.1689 0.1775 0.1775 0.3543 0.3275 0.3319 0.2317 0.2317 0.3120 0.3062 0.2928 0.2460 0.2521 0.2735 0.2635 0.2635 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.24974219 Ewald energy TEWEN = 355010.96314840 -Hartree energ DENC = -404867.48294704 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.24846439 PAW double counting = 61913.00158339 -60291.56824258 entropy T*S EENTRO = -0.00038411 eigenvalues EBANDS = -2593.77448404 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.41248610 eV energy without entropy = -417.41210199 energy(sigma->0) = -417.41235806 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3022 total energy-change (2. order) :-0.3682131E-04 (-0.3404623E-07) number of electron 674.0000010 magnetization -0.0011739 augmentation part 200.2382772 magnetization -0.0004747 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 0.071527 electrons x Angstroem Tr[quadrupol] -14314.690181 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000150 eV added-field ion interaction 0.167884 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49487E-03 rms(broyden)= 0.49396E-03 rms(prec ) = 0.72434E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1591 11.4216 5.7849 5.5237 3.1295 2.1849 2.1849 1.5909 1.4245 0.9249 0.9249 1.0126 1.0126 0.9314 0.5505 0.5505 0.7176 0.7176 0.7156 0.0134 0.6201 0.5843 0.5843 0.4720 0.4104 0.3748 0.1649 0.1689 0.1761 0.1761 0.3537 0.2213 0.3295 0.3236 0.2313 0.3064 0.2930 0.2851 0.2726 0.2644 0.2460 0.2574 0.2506 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.82007176 Ewald energy TEWEN = 355010.96314840 -Hartree energ DENC = -404867.47624054 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.24844764 PAW double counting = 61912.98229784 -60291.54897830 entropy T*S EENTRO = -0.00038644 eigenvalues EBANDS = -2593.35151659 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.41252292 eV energy without entropy = -417.41213648 energy(sigma->0) = -417.41239411 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 73) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2265 total energy-change (2. order) :-0.4497895E-05 (-0.1644701E-08) number of electron 674.0000010 magnetization -0.0011739 augmentation part 200.2382772 magnetization -0.0004747 DIPCOR: dipole corrections for dipol direction 3 min pos 242, dipolmoment 0.000000 0.000000 0.071508 electrons x Angstroem Tr[quadrupol] -14314.668167 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000150 eV added-field ion interaction -0.258868 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.39331964 Ewald energy TEWEN = 355010.96314840 -Hartree energ DENC = -404867.48230953 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.24849026 PAW double counting = 61912.97715449 -60291.54379639 entropy T*S EENTRO = -0.00038575 eigenvalues EBANDS = -2592.91878184 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.41252742 eV energy without entropy = -417.41214166 energy(sigma->0) = -417.41239883 -------------------------------------------------------------------------------------------------------- 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 -73.9460 2 -73.9363 3 -73.9429 4 -73.9485 5 -73.9409 6 -73.9351 7 -73.9382 8 -73.9352 9 -73.9554 10 -73.9370 11 -73.9478 12 -73.9330 13 -73.9486 14 -73.9527 15 -73.9492 16 -73.9419 17 -74.4651 18 -74.4712 19 -74.4504 20 -74.4561 21 -74.4604 22 -74.4600 23 -74.4479 24 -74.4703 25 -74.4536 26 -74.4556 27 -74.4622 28 -74.4593 29 -74.4699 30 -74.4714 31 -74.4684 32 -74.4585 33 -74.4652 34 -74.4522 35 -74.4797 36 -74.4637 37 -74.4619 38 -74.4529 39 -74.4568 40 -74.4668 41 -74.4490 42 -74.4474 43 -74.4550 44 -74.4450 45 -74.4425 46 -74.4588 47 -74.5053 48 -74.4509 49 -73.9248 50 -73.9479 51 -73.9750 52 -73.9646 53 -74.1237 54 -73.9095 55 -73.9474 56 -73.9595 57 -73.9600 58 -73.9381 59 -73.9560 60 -73.9368 61 -73.9578 62 -73.9663 63 -73.9219 64 -73.9588 65 -40.0906 66 -39.8713 67 -39.6147 68 -40.4846 69 -76.8344 70 -76.8097 71 -76.7898 72 -75.6736 73 -94.8182 E-fermi : -0.2926 XC(G=0): -5.1144 alpha+bet : -5.3842 Fermi energy: -0.2926349195 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies 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-1.8832 1.00000 256 -1.8585 1.00000 257 -1.8566 1.00000 258 -1.8482 1.00000 259 -1.8395 1.00000 260 -1.8349 1.00000 261 -1.8334 1.00000 262 -1.8322 1.00000 263 -1.8107 1.00000 264 -1.8062 1.00000 265 -1.8038 1.00000 266 -1.8012 1.00000 267 -1.8005 1.00000 268 -1.7896 1.00000 269 -1.6453 1.00000 270 -1.6367 1.00000 271 -1.6324 1.00000 272 -1.6246 1.00000 273 -1.6158 1.00000 274 -1.6111 1.00000 275 -1.5778 1.00000 276 -1.5658 1.00000 277 -1.5646 1.00000 278 -1.5570 1.00000 279 -1.5430 1.00000 280 -1.5267 1.00000 281 -1.5204 1.00000 282 -1.5120 1.00000 283 -1.5067 1.00000 284 -1.4987 1.00000 285 -1.4932 1.00000 286 -1.4820 1.00000 287 -1.4701 1.00000 288 -1.3664 1.00000 289 -1.3593 1.00000 290 -1.3533 1.00000 291 -1.3501 1.00000 292 -1.3419 1.00000 293 -1.3390 1.00000 294 -1.3246 1.00000 295 -1.2428 1.00000 296 -1.2370 1.00000 297 -1.2311 1.00000 298 -1.0685 1.00000 299 -1.0425 1.00000 300 -1.0296 1.00000 301 -0.8426 1.00000 302 -0.8335 1.00000 303 -0.8282 1.00000 304 -0.8250 1.00000 305 -0.8228 1.00000 306 -0.8188 1.00000 307 -0.7650 1.00000 308 -0.7602 1.00000 309 -0.6867 1.00000 310 -0.6478 1.00000 311 -0.6353 1.00000 312 -0.6281 1.00000 313 -0.6246 1.00000 314 -0.6086 1.00000 315 -0.5660 1.00000 316 -0.5140 1.00000 317 -0.5049 1.00000 318 -0.4625 1.00001 319 -0.4274 1.00046 320 -0.4240 1.00065 321 -0.4212 1.00083 322 -0.3248 0.93822 323 -0.3041 0.68904 324 -0.2667 0.11950 325 -0.2625 0.07847 326 -0.2599 0.05717 327 -0.2566 0.03296 328 -0.2549 0.02220 329 -0.2523 0.00823 330 -0.2493 -0.00515 331 -0.2457 -0.01750 332 -0.2411 -0.02796 333 -0.2367 -0.03343 334 -0.2346 -0.03477 335 -0.2216 -0.03102 336 -0.1924 -0.00788 337 -0.1913 -0.00731 338 -0.1861 -0.00514 339 -0.0593 -0.00000 340 -0.0434 -0.00000 341 -0.0239 -0.00000 342 -0.0217 -0.00000 343 -0.0131 -0.00000 344 -0.0111 -0.00000 345 -0.0092 -0.00000 346 -0.0036 -0.00000 347 0.0023 -0.00000 348 0.0057 -0.00000 349 0.0106 -0.00000 350 0.0117 -0.00000 351 0.0179 -0.00000 352 0.0213 -0.00000 353 0.1234 -0.00000 354 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5.1874 0.00000 407 5.2291 0.00000 408 5.2585 0.00000 409 5.3015 0.00000 410 5.3285 0.00000 411 5.3427 0.00000 412 5.4101 0.00000 413 5.5984 0.00000 414 5.7002 0.00000 415 5.7176 0.00000 416 5.7621 0.00000 417 5.8286 0.00000 418 5.8293 0.00000 419 5.8735 0.00000 420 5.9150 0.00000 421 6.1194 0.00000 422 6.2152 0.00000 423 6.2818 0.00000 424 6.3065 0.00000 425 6.3474 0.00000 426 6.3866 0.00000 427 6.3999 0.00000 428 6.4438 0.00000 429 6.4995 0.00000 430 6.5950 0.00000 431 6.7584 0.00000 432 6.7809 0.00000 433 6.8372 0.00000 434 6.8730 0.00000 435 6.8914 0.00000 436 7.0117 0.00000 437 7.0449 0.00000 438 7.0815 0.00000 439 7.0953 0.00000 440 7.1075 0.00000 441 7.1902 0.00000 442 7.2494 0.00000 443 7.3049 0.00000 444 7.3345 0.00000 445 7.3706 0.00000 446 7.3908 0.00000 447 7.4367 0.00000 448 7.4729 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -23.5649 1.00000 2 -21.2526 1.00000 3 -20.9227 1.00000 4 -20.6184 1.00000 5 -12.4246 1.00000 6 -9.9159 1.00000 7 -9.6475 1.00000 8 -9.0905 1.00000 9 -8.9681 1.00000 10 -8.3590 1.00000 11 -8.3562 1.00000 12 -8.2972 1.00000 13 -7.6655 1.00000 14 -7.4695 1.00000 15 -7.4657 1.00000 16 -7.3423 1.00000 17 -7.3083 1.00000 18 -7.1580 1.00000 19 -7.1405 1.00000 20 -7.1314 1.00000 21 -7.1234 1.00000 22 -7.0787 1.00000 23 -6.9795 1.00000 24 -6.9517 1.00000 25 -6.9476 1.00000 26 -6.8954 1.00000 27 -6.7955 1.00000 28 -6.7922 1.00000 29 -6.7588 1.00000 30 -6.7275 1.00000 31 -6.7256 1.00000 32 -6.6321 1.00000 33 -6.6242 1.00000 34 -6.6001 1.00000 35 -6.5207 1.00000 36 -6.5125 1.00000 37 -6.5046 1.00000 38 -6.4113 1.00000 39 -6.3952 1.00000 40 -6.3929 1.00000 41 -6.3720 1.00000 42 -6.3635 1.00000 43 -6.3092 1.00000 44 -6.2586 1.00000 45 -6.2494 1.00000 46 -6.2244 1.00000 47 -6.1731 1.00000 48 -6.1484 1.00000 49 -6.1048 1.00000 50 -6.0809 1.00000 51 -6.0771 1.00000 52 -6.0540 1.00000 53 -6.0466 1.00000 54 -6.0331 1.00000 55 -6.0278 1.00000 56 -6.0081 1.00000 57 -5.9976 1.00000 58 -5.9910 1.00000 59 -5.9869 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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 !!! | | | | Specifying the vdW parameters | | VDW_A1 = 0.429 | | VDW_A2 = 4.441 | | VDW_S8 = 0.787 | | in the INCAR file will overwrite the defaults for pbe. Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.76454 E6 (eV) : -19.9719 E8 (eV) : -17.7926 % E8 : 47.11 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65234 1353.65234 1353.65234 Ewald 390426.27091390107.91582************ -233.41347 -217.07675 -3.29441 Hartree400687.92887400397.53174************ -173.96383 -179.00274 30.32012 E(xc) -2991.77383 -2991.66220 -3009.81698 -0.23179 -0.16920 -0.16167 Local ************************809589.88190 394.97594 399.02681 -33.55722 n-local 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-.178E+02 0.666E-04 -.193E-04 0.463E-02 ----------------------------------------------------------------------------------------------- -.456E+02 -.106E+02 0.213E+02 -.597E-12 -.142E-12 0.909E-12 0.456E+02 0.106E+02 -.202E+02 0.303E-03 -.248E-03 -.103E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 10.99236 6.36166 0.03281 0.001346 0.002155 -0.017367 9.60871 8.76317 0.02819 0.001447 0.003857 -0.016451 8.22346 6.36251 0.03755 0.001415 0.004778 -0.012962 6.83585 8.76232 0.03952 0.003572 0.003282 -0.000951 12.37809 3.96055 0.03476 -0.005134 0.003509 -0.021318 10.99511 1.55963 0.03634 -0.001289 -0.000598 -0.008324 9.60863 3.96196 0.03481 0.003178 0.001315 -0.008163 2.67784 1.56092 0.02676 0.001610 -0.003662 -0.019105 15.15240 8.76255 0.04351 0.000483 0.004011 -0.002546 13.76379 6.36301 0.03335 0.001153 0.006452 -0.021034 12.37815 8.76279 0.03449 0.000782 0.002821 -0.015338 5.45141 6.36163 0.03611 0.001528 0.006550 -0.014475 8.22193 1.56053 0.03488 0.004163 0.001239 -0.010444 6.83789 3.96097 0.03987 0.005368 0.000935 -0.019311 5.45025 1.55971 0.03513 0.003464 0.000518 -0.019215 4.06458 3.96017 0.03388 0.000876 0.003660 -0.031883 12.37815 7.15900 2.32583 0.000689 -0.000095 0.001247 10.99014 4.75737 2.33089 0.005921 -0.005894 0.000981 9.60649 7.16128 2.32814 0.005677 0.003092 -0.001280 13.76455 4.75866 2.32007 -0.002928 -0.002555 -0.015620 10.99290 9.55829 2.32942 -0.000036 -0.000996 0.005697 4.06451 2.35631 2.32366 -0.003947 -0.004854 -0.015270 8.22379 9.55863 2.32397 0.005093 0.000588 0.006653 12.37950 2.35399 2.32780 -0.004090 -0.013218 -0.008090 8.22109 4.76017 2.33404 -0.000472 -0.002820 -0.002983 6.83394 7.15691 2.33676 -0.004352 -0.006061 0.005313 5.45078 4.75804 2.32839 -0.005583 -0.005704 -0.011447 15.15383 7.15647 2.33362 -0.001008 -0.006997 0.008085 9.60960 2.35550 2.32852 0.000877 -0.011541 0.008412 13.76443 9.55872 2.33144 -0.000659 -0.008177 0.009922 6.83627 2.35751 2.33120 0.000220 -0.005621 -0.002226 16.53801 9.54800 2.34401 0.000364 -0.010027 0.016041 5.45596 3.14829 4.58121 -0.015984 -0.018767 -0.017482 4.05814 5.54792 4.57052 -0.006175 -0.015181 -0.021594 2.66595 3.14631 4.57114 -0.010127 -0.010150 -0.019497 12.37097 5.54748 4.57601 0.002889 -0.006615 0.000823 6.83990 0.75465 4.58789 0.000957 -0.007785 0.008274 10.99255 7.95115 4.58518 -0.002500 -0.003158 0.005860 4.06251 0.75161 4.58358 -0.003348 -0.000803 0.004078 13.76415 7.95921 4.58314 -0.000720 -0.009901 0.011054 9.60549 5.54789 4.59140 0.016143 -0.013063 -0.017293 8.23177 3.15003 4.58923 0.007324 -0.012162 -0.001799 6.83610 5.54832 4.59014 -0.024892 -0.012581 -0.021697 10.98728 3.14935 4.59216 -0.004675 -0.016970 0.016996 8.22186 7.95452 4.58556 -0.002496 0.016458 -0.012381 1.28738 0.74764 4.58597 -0.004286 -0.012369 0.016478 5.45045 7.93562 4.61973 -0.001553 -0.024932 0.024775 9.60954 0.75039 4.59053 -0.002423 -0.013915 0.023174 6.84953 3.91762 6.87882 -0.004130 -0.007457 -0.009584 5.45016 1.53338 6.88665 -0.013845 -0.004530 -0.015172 4.03454 3.90509 6.82657 0.000072 -0.011534 -0.039462 8.22234 1.54104 6.90154 -0.001927 -0.010860 -0.003264 5.44475 6.32431 6.88158 -0.024996 -0.044710 0.071854 15.14064 8.75307 6.89499 -0.003126 -0.023291 0.006410 13.73537 6.35167 6.84679 0.001475 -0.020719 -0.022062 12.37218 8.75042 6.88594 0.000146 -0.016315 0.002224 2.66886 1.53132 6.88392 -0.008748 0.000055 -0.012804 12.36407 3.94154 6.88671 -0.003466 -0.011218 -0.024350 10.98836 1.54307 6.89110 -0.004674 -0.009538 0.012959 9.60713 3.93845 6.92023 -0.020504 -0.000458 0.015272 9.60557 8.74155 6.88506 -0.001091 0.003692 0.000087 8.23037 6.34663 6.87361 -0.011544 -0.043815 0.019592 6.84112 8.75042 6.89262 -0.016383 -0.012019 0.014151 10.98537 6.34319 6.88820 0.006062 -0.000637 -0.007248 8.53470 3.27599 9.47268 -0.071440 -0.140346 0.707678 8.12129 5.37858 8.95473 -0.142044 0.119142 0.496920 5.49766 4.84884 9.54675 -0.054396 0.176693 0.224504 4.90954 6.30251 9.53502 -0.067760 0.147821 0.327794 8.02571 5.68727 9.92986 0.456353 0.480656 -0.825638 4.87341 5.45714 9.05736 0.085837 0.129744 -0.029065 8.52456 3.30862 10.48584 0.364612 -0.253194 -1.141896 6.32821 4.32501 11.05322 -1.059649 -0.272079 -0.319311 7.75510 4.60231 11.06482 0.627307 0.026869 0.784094 ----------------------------------------------------------------------------------- total drift: -0.000352 -0.000021 -0.007418 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.1770641284 eV energy without entropy= -455.1766783747 energy(sigma->0) = -455.17693554 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.375 0.214 7.202 7.791 2 0.375 0.214 7.202 7.791 3 0.375 0.214 7.202 7.791 4 0.375 0.214 7.202 7.791 5 0.375 0.214 7.203 7.792 6 0.376 0.213 7.203 7.792 7 0.375 0.214 7.203 7.792 8 0.374 0.214 7.203 7.791 9 0.376 0.215 7.201 7.791 10 0.375 0.214 7.203 7.791 11 0.375 0.214 7.202 7.791 12 0.376 0.213 7.203 7.792 13 0.375 0.214 7.202 7.791 14 0.375 0.214 7.202 7.791 15 0.375 0.215 7.202 7.791 16 0.375 0.214 7.203 7.792 17 0.366 0.273 7.197 7.836 18 0.366 0.273 7.196 7.835 19 0.365 0.273 7.198 7.836 20 0.365 0.274 7.199 7.838 21 0.365 0.273 7.197 7.836 22 0.365 0.273 7.198 7.837 23 0.365 0.273 7.199 7.837 24 0.366 0.274 7.196 7.835 25 0.365 0.273 7.199 7.837 26 0.365 0.273 7.198 7.836 27 0.366 0.274 7.198 7.838 28 0.365 0.273 7.198 7.837 29 0.365 0.273 7.196 7.834 30 0.366 0.274 7.196 7.836 31 0.366 0.274 7.197 7.836 32 0.365 0.273 7.198 7.836 33 0.366 0.274 7.198 7.838 34 0.366 0.274 7.200 7.841 35 0.367 0.275 7.196 7.838 36 0.366 0.274 7.198 7.838 37 0.365 0.273 7.198 7.836 38 0.365 0.272 7.198 7.835 39 0.365 0.272 7.198 7.835 40 0.366 0.274 7.197 7.836 41 0.365 0.273 7.199 7.837 42 0.365 0.272 7.199 7.837 43 0.366 0.274 7.198 7.838 44 0.365 0.273 7.199 7.838 45 0.365 0.272 7.201 7.839 46 0.365 0.273 7.198 7.836 47 0.366 0.275 7.189 7.830 48 0.365 0.273 7.199 7.837 49 0.375 0.216 7.218 7.809 50 0.375 0.215 7.203 7.793 51 0.371 0.213 7.216 7.800 52 0.377 0.217 7.201 7.795 53 0.356 0.224 7.192 7.772 54 0.374 0.212 7.208 7.794 55 0.375 0.213 7.212 7.799 56 0.376 0.215 7.201 7.793 57 0.376 0.216 7.201 7.793 58 0.375 0.214 7.204 7.793 59 0.376 0.216 7.201 7.792 60 0.376 0.218 7.206 7.800 61 0.376 0.215 7.202 7.793 62 0.379 0.222 7.214 7.815 63 0.374 0.212 7.207 7.793 64 0.375 0.215 7.202 7.793 65 1.110 0.587 0.319 2.016 66 1.097 0.618 0.310 2.025 67 1.128 0.660 0.336 2.124 68 1.178 0.631 0.355 2.164 69 0.150 0.636 0.000 0.786 70 0.147 0.640 0.000 0.787 71 0.150 0.634 0.000 0.784 72 0.153 0.631 0.000 0.784 73 0.515 0.678 0.110 1.303 -------------------------------------------------- tot 29.31 21.34 462.28 512.93 magnetization (x) # of ion s p d tot ------------------------------------------ 1 0.000 -0.000 -0.000 -0.000 2 0.000 -0.000 -0.000 -0.000 3 0.000 -0.000 -0.000 -0.000 4 0.000 0.000 -0.000 -0.000 5 -0.000 -0.000 -0.000 -0.000 6 0.000 -0.000 -0.000 -0.000 7 -0.000 -0.000 -0.000 -0.000 8 0.000 -0.000 -0.000 -0.000 9 0.000 0.000 -0.000 -0.000 10 0.000 -0.000 -0.000 -0.000 11 0.000 0.000 -0.000 -0.000 12 0.000 -0.000 -0.000 -0.000 13 0.000 0.000 -0.000 -0.000 14 0.000 -0.000 -0.000 -0.000 15 0.000 -0.000 -0.000 -0.000 16 0.000 -0.000 -0.000 -0.000 17 -0.000 0.000 -0.000 -0.000 18 0.000 0.000 -0.000 -0.000 19 -0.000 0.000 -0.000 -0.000 20 -0.000 0.000 -0.000 -0.000 21 -0.000 0.000 -0.000 -0.000 22 -0.000 0.000 -0.000 -0.000 23 -0.000 0.000 -0.000 -0.000 24 -0.000 0.000 -0.000 -0.000 25 -0.000 0.000 -0.000 -0.000 26 0.000 0.000 -0.000 -0.000 27 0.000 0.000 -0.000 -0.000 28 0.000 0.000 -0.000 -0.000 29 -0.000 0.000 -0.000 -0.000 30 -0.000 0.000 -0.000 -0.000 31 -0.000 0.000 -0.000 -0.000 32 -0.000 0.000 -0.000 -0.000 33 0.000 0.000 -0.000 -0.000 34 0.000 0.000 -0.000 -0.000 35 0.000 0.000 -0.000 -0.000 36 -0.000 0.000 -0.000 -0.000 37 0.000 0.000 -0.000 -0.000 38 0.000 0.000 -0.000 -0.000 39 0.000 0.000 -0.000 -0.000 40 0.000 0.000 -0.000 -0.000 41 0.000 0.000 -0.000 -0.000 42 0.000 0.000 -0.000 -0.000 43 -0.000 0.000 -0.000 -0.000 44 -0.000 0.000 -0.000 -0.000 45 0.000 0.000 -0.000 -0.000 46 0.000 0.000 -0.000 -0.000 47 0.000 0.000 -0.000 -0.000 48 -0.000 0.000 -0.000 -0.000 49 -0.000 0.000 -0.000 -0.000 50 -0.000 0.000 -0.000 -0.000 51 -0.000 0.000 -0.000 -0.000 52 -0.000 0.000 -0.000 -0.000 53 -0.000 0.000 -0.000 -0.000 54 -0.000 0.000 -0.000 -0.000 55 -0.000 0.000 -0.000 -0.000 56 -0.000 0.000 -0.000 -0.000 57 -0.000 0.000 -0.000 -0.000 58 -0.000 0.000 -0.000 -0.000 59 -0.000 0.000 -0.000 -0.000 60 -0.000 0.000 -0.000 -0.000 61 -0.000 0.000 -0.000 -0.000 62 -0.000 0.000 -0.000 -0.000 63 -0.000 0.000 -0.000 -0.000 64 -0.000 0.000 -0.000 -0.000 65 0.000 0.000 -0.000 0.000 66 0.000 0.000 -0.000 0.000 67 0.000 -0.000 -0.000 0.000 68 0.000 -0.000 -0.000 -0.000 69 -0.000 -0.000 0.000 -0.000 70 -0.000 -0.000 0.000 -0.000 71 -0.000 -0.000 0.000 -0.000 72 -0.000 -0.000 0.000 -0.000 73 0.000 -0.000 -0.000 0.000 -------------------------------------------------- tot 0.00 0.00 -0.00 -0.00 total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 6197.293 User time (sec): 5015.775 System time (sec): 1181.518 Elapsed time (sec): 6206.019 Maximum memory used (kb): 217476. Average memory used (kb): N/A Minor page faults: 418468 Major page faults: 6 Voluntary context switches: 3505