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 2024.09.22 11:11:05 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 5 2.77 2 2.77 11 2.77 17 2.80 19 2.80 18 2.81 2 0.411 0.913 0.001- 15 2.77 11 2.77 8 2.77 3 2.77 1 2.77 4 2.77 23 2.80 21 2.80 19 2.81 3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 12 2.77 7 2.77 14 2.77 19 2.79 26 2.80 25 2.80 4 0.161 0.913 0.001- 6 2.77 12 2.77 8 2.77 9 2.77 3 2.77 2 2.77 23 2.79 26 2.80 32 2.80 5 0.910 0.413 0.001- 7 2.77 1 2.77 6 2.77 8 2.77 10 2.78 16 2.78 20 2.78 18 2.80 24 2.80 6 0.911 0.163 0.001- 4 2.77 9 2.77 8 2.77 5 2.77 13 2.77 7 2.77 24 2.79 29 2.79 32 2.82 7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 3 2.77 13 2.77 6 2.77 18 2.79 25 2.80 29 2.81 8 0.161 0.163 0.001- 2 2.77 4 2.77 6 2.77 15 2.77 16 2.77 5 2.77 22 2.79 24 2.80 23 2.81 9 0.911 0.913 0.001- 6 2.77 4 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 2.78 12 2.78 16 2.78 20 2.79 17 2.80 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 0.161 0.663 0.001- 4 2.77 9 2.77 3 2.77 14 2.77 16 2.77 10 2.78 27 2.79 28 2.80 26 2.80 13 0.661 0.163 0.001- 14 2.77 9 2.77 11 2.77 15 2.77 6 2.77 7 2.77 31 2.79 29 2.80 30 2.80 14 0.411 0.413 0.001- 7 2.77 13 2.77 3 2.77 15 2.77 12 2.77 16 2.77 27 2.79 25 2.80 31 2.80 15 0.411 0.163 0.001- 11 2.77 2 2.77 13 2.77 8 2.77 16 2.77 14 2.77 22 2.79 31 2.80 21 2.80 16 0.161 0.413 0.001- 8 2.77 15 2.77 12 2.77 14 2.77 5 2.78 10 2.78 20 2.79 27 2.79 22 2.80 17 0.744 0.746 0.080- 38 2.77 36 2.77 21 2.77 19 2.77 40 2.77 30 2.77 20 2.77 28 2.78 18 2.78 1 2.80 10 2.80 11 2.80 18 0.744 0.495 0.080- 36 2.75 41 2.76 25 2.77 29 2.77 20 2.77 19 2.77 17 2.78 24 2.78 44 2.78 7 2.79 5 2.80 1 2.81 19 0.494 0.746 0.080- 45 2.77 38 2.77 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 2.81 20 0.994 0.496 0.079- 34 2.75 35 2.77 36 2.77 17 2.77 18 2.77 28 2.77 27 2.78 22 2.78 24 2.78 5 2.78 16 2.79 10 2.79 21 0.494 0.996 0.080- 39 2.77 19 2.77 23 2.77 17 2.77 22 2.77 30 2.77 38 2.77 37 2.77 31 2.77 11 2.80 15 2.80 2 2.80 22 0.244 0.245 0.080- 33 2.76 35 2.76 23 2.77 21 2.77 27 2.77 24 2.77 31 2.78 20 2.78 39 2.78 15 2.79 8 2.79 16 2.80 23 0.244 0.996 0.080- 39 2.76 45 2.77 19 2.77 22 2.77 21 2.77 24 2.77 32 2.77 26 2.78 46 2.78 4 2.79 2 2.80 8 2.81 24 0.994 0.245 0.080- 35 2.74 29 2.77 23 2.77 22 2.77 32 2.77 18 2.78 44 2.78 20 2.78 46 2.78 6 2.79 8 2.80 5 2.80 25 0.494 0.496 0.080- 43 2.76 41 2.76 18 2.77 26 2.77 27 2.77 31 2.77 19 2.77 42 2.77 29 2.78 14 2.80 7 2.80 3 2.80 26 0.244 0.745 0.080- 45 2.76 32 2.76 43 2.76 28 2.77 27 2.77 25 2.77 19 2.77 23 2.78 47 2.78 12 2.80 4 2.80 3 2.80 27 0.244 0.495 0.080- 34 2.75 43 2.76 33 2.77 26 2.77 28 2.77 25 2.77 22 2.77 31 2.77 20 2.78 14 2.79 12 2.79 16 2.79 28 0.994 0.745 0.080- 34 2.75 32 2.76 40 2.76 26 2.77 27 2.77 20 2.77 30 2.77 17 2.78 47 2.79 9 2.80 12 2.80 10 2.80 29 0.745 0.245 0.080- 42 2.76 44 2.76 24 2.77 30 2.77 31 2.77 18 2.77 32 2.78 25 2.78 48 2.78 6 2.79 13 2.80 7 2.81 30 0.744 0.996 0.080- 40 2.76 37 2.76 31 2.77 29 2.77 17 2.77 21 2.77 48 2.77 28 2.77 32 2.77 9 2.79 11 2.80 13 2.80 31 0.494 0.245 0.080- 33 2.75 30 2.77 42 2.77 29 2.77 21 2.77 37 2.77 27 2.77 25 2.77 22 2.78 13 2.79 15 2.80 14 2.80 32 0.995 0.994 0.081- 46 2.75 48 2.76 26 2.76 28 2.76 24 2.77 23 2.77 30 2.77 29 2.78 47 2.79 9 2.80 4 2.80 6 2.82 33 0.328 0.327 0.157- 31 2.75 22 2.76 37 2.76 51 2.76 39 2.76 43 2.77 27 2.77 34 2.78 42 2.78 49 2.79 35 2.79 50 2.82 34 0.077 0.577 0.157- 28 2.75 20 2.75 27 2.75 47 2.77 36 2.77 43 2.78 35 2.78 33 2.78 40 2.78 51 2.79 55 2.80 53 2.82 35 0.077 0.327 0.157- 24 2.74 51 2.75 44 2.76 22 2.76 46 2.76 36 2.77 20 2.77 39 2.77 34 2.78 33 2.79 58 2.82 57 2.83 36 0.827 0.578 0.157- 18 2.75 41 2.76 55 2.77 17 2.77 35 2.77 20 2.77 38 2.77 44 2.77 34 2.77 40 2.79 58 2.82 64 2.82 37 0.578 0.078 0.158- 33 2.76 30 2.76 40 2.76 42 2.77 48 2.77 21 2.77 31 2.77 38 2.78 39 2.78 50 2.80 56 2.81 52 2.81 38 0.578 0.828 0.158- 19 2.77 17 2.77 21 2.77 40 2.77 45 2.77 36 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- 23 2.76 33 2.76 45 2.77 21 2.77 35 2.77 38 2.77 46 2.78 22 2.78 37 2.78 50 2.80 57 2.80 61 2.81 40 0.827 0.829 0.158- 30 2.76 48 2.76 37 2.76 28 2.76 17 2.77 38 2.77 55 2.77 47 2.77 34 2.78 36 2.79 56 2.81 54 2.81 41 0.578 0.578 0.158- 18 2.76 36 2.76 25 2.76 42 2.77 44 2.77 62 2.77 38 2.77 43 2.78 19 2.78 45 2.78 64 2.80 60 2.83 42 0.579 0.328 0.158- 44 2.75 29 2.76 48 2.77 41 2.77 37 2.77 31 2.77 25 2.77 49 2.78 43 2.78 33 2.78 60 2.82 52 2.82 43 0.328 0.577 0.157- 25 2.76 26 2.76 47 2.76 27 2.76 33 2.77 34 2.78 41 2.78 42 2.78 45 2.79 62 2.79 53 2.80 49 2.81 44 0.828 0.327 0.158- 42 2.75 35 2.76 48 2.76 29 2.76 41 2.77 46 2.77 36 2.77 24 2.78 18 2.78 58 2.79 59 2.81 60 2.82 45 0.327 0.829 0.158- 26 2.76 46 2.76 39 2.77 23 2.77 19 2.77 38 2.77 47 2.77 62 2.78 41 2.78 43 2.79 61 2.80 63 2.82 46 0.078 0.077 0.158- 32 2.75 45 2.76 48 2.76 35 2.76 44 2.77 39 2.78 23 2.78 47 2.78 24 2.78 57 2.79 63 2.81 59 2.81 47 0.079 0.826 0.159- 43 2.76 34 2.77 45 2.77 40 2.77 46 2.78 48 2.78 53 2.78 26 2.78 28 2.79 32 2.79 63 2.79 54 2.80 48 0.828 0.078 0.158- 32 2.76 46 2.76 40 2.76 44 2.76 42 2.77 37 2.77 30 2.77 29 2.78 47 2.78 59 2.80 52 2.80 54 2.81 49 0.414 0.408 0.236- 52 2.75 60 2.76 50 2.76 42 2.78 53 2.78 33 2.79 62 2.80 43 2.81 51 2.81 50 0.412 0.159 0.237- 56 2.76 61 2.76 49 2.76 51 2.77 52 2.78 57 2.78 37 2.80 39 2.80 33 2.82 51 0.161 0.407 0.234- 57 2.74 35 2.75 58 2.76 33 2.76 50 2.77 34 2.79 53 2.80 55 2.81 49 2.81 52 0.662 0.160 0.238- 49 2.75 54 2.76 59 2.76 56 2.77 60 2.77 50 2.78 48 2.80 37 2.81 42 2.82 53 0.162 0.658 0.237- 47 2.78 49 2.78 62 2.79 51 2.80 55 2.80 54 2.80 63 2.80 43 2.80 34 2.82 54 0.910 0.911 0.238- 52 2.76 56 2.77 59 2.77 55 2.78 63 2.78 47 2.80 53 2.80 48 2.81 40 2.81 55 0.909 0.661 0.235- 64 2.75 56 2.76 36 2.77 40 2.77 58 2.77 54 2.78 53 2.80 34 2.80 51 2.81 56 0.661 0.911 0.237- 50 2.76 55 2.76 61 2.77 52 2.77 54 2.77 64 2.77 38 2.80 37 2.81 40 2.81 57 0.161 0.159 0.237- 51 2.74 63 2.75 59 2.76 61 2.77 50 2.78 58 2.78 46 2.79 39 2.80 35 2.83 58 0.910 0.410 0.237- 60 2.76 51 2.76 59 2.77 64 2.77 55 2.77 57 2.78 44 2.79 36 2.82 35 2.82 59 0.911 0.160 0.237- 52 2.76 57 2.76 58 2.77 60 2.77 63 2.77 54 2.77 48 2.80 44 2.81 46 2.81 60 0.662 0.410 0.238- 58 2.76 49 2.76 59 2.77 52 2.77 64 2.77 62 2.78 42 2.82 44 2.82 41 2.83 61 0.411 0.911 0.237- 50 2.76 62 2.76 56 2.77 57 2.77 64 2.77 63 2.77 38 2.80 45 2.80 39 2.81 62 0.412 0.662 0.236- 66 2.30 64 2.75 61 2.76 41 2.77 63 2.77 60 2.78 45 2.78 53 2.79 43 2.79 49 2.80 63 0.161 0.911 0.238- 57 2.75 59 2.77 61 2.77 62 2.77 54 2.78 47 2.79 53 2.80 46 2.81 45 2.82 64 0.661 0.661 0.237- 55 2.75 62 2.75 61 2.77 58 2.77 60 2.77 56 2.77 41 2.80 38 2.81 36 2.82 65 0.585 0.351 0.327- 71 1.01 66 2.09 66 0.453 0.557 0.307- 69 1.02 65 2.09 62 2.30 67 0.240 0.508 0.331- 70 1.00 68 1.56 68 0.108 0.655 0.331- 70 0.97 67 1.56 69 0.430 0.586 0.340- 66 1.02 70 0.154 0.570 0.313- 68 0.97 67 1.00 71 0.602 0.343 0.362- 65 1.01 72 0.343 0.453 0.382- 73 0.460 0.478 0.382- 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) 0.660366040 0.662822930 0.000905430 0.410537700 0.912981750 0.000698980 0.410577210 0.663020350 0.001114170 0.160506980 0.912843090 0.001322180 0.910237780 0.412779170 0.000940800 0.910779920 0.162535840 0.001204570 0.660576770 0.412894980 0.001093630 0.160600150 0.162654460 0.000667130 0.910584440 0.912901260 0.001487600 0.910179150 0.663110860 0.000858670 0.660318990 0.912922430 0.000969160 0.160599120 0.662957240 0.001065120 0.660592180 0.162734620 0.001093430 0.410853530 0.412730750 0.001142590 0.410663450 0.162603050 0.000958670 0.160588540 0.412719710 0.000773880 0.743859750 0.745751200 0.079879850 0.743862960 0.495388840 0.080125540 0.493941140 0.745999010 0.079940380 0.993760490 0.495634260 0.079437320 0.494091860 0.995536510 0.080063460 0.244193810 0.245299800 0.079634730 0.244439510 0.995535820 0.079926820 0.994277740 0.244769770 0.079885810 0.494182190 0.495681650 0.080133990 0.244024060 0.745420640 0.080306620 0.244221520 0.495409250 0.079706350 0.994330590 0.745446200 0.080185450 0.744606320 0.245028510 0.080134040 0.744002680 0.995541420 0.080232510 0.494470050 0.245355170 0.080060950 0.994846880 0.994299150 0.080760460 0.328461330 0.327248140 0.157204600 0.077412570 0.577477600 0.156804930 0.076508060 0.327309810 0.156901660 0.827182280 0.577651270 0.157318680 0.578010580 0.078447810 0.157922800 0.577704760 0.828186090 0.157769300 0.327459960 0.078389530 0.157711510 0.827267460 0.828965740 0.157705660 0.578196300 0.577700240 0.157759290 0.579297880 0.327676510 0.157819260 0.327821120 0.577418010 0.157454850 0.827566140 0.327401980 0.158055420 0.327294820 0.829063210 0.157597660 0.077585330 0.077459460 0.157969890 0.078654340 0.826341200 0.159005030 0.828255900 0.077716020 0.158197850 0.413800190 0.407707770 0.236156970 0.411746410 0.159486540 0.237033380 0.160531980 0.406904210 0.234452440 0.661930440 0.160129300 0.237555440 0.162298190 0.658074470 0.236958720 0.910389640 0.910953930 0.237593010 0.908661960 0.661149680 0.235359170 0.660629540 0.911114590 0.237136960 0.160928230 0.159392300 0.236911640 0.910103780 0.410392930 0.236912390 0.911038100 0.160487180 0.237477520 0.661593440 0.410282650 0.238080610 0.411312830 0.910784400 0.237068230 0.411957880 0.661502020 0.235730170 0.161313510 0.911187840 0.237539250 0.660709380 0.660857320 0.237137810 0.585380260 0.350976450 0.327334370 0.453248300 0.556745690 0.306761460 0.240493660 0.507860790 0.331275870 0.107783380 0.654670880 0.331411080 0.430354450 0.586110290 0.340343120 0.154470070 0.569751970 0.313483160 0.601946730 0.342827770 0.361776840 0.342883350 0.453422920 0.382095670 0.460306160 0.477783250 0.382287420 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) 0.66036604 0.66282293 0.00090543 0.41053770 0.91298175 0.00069898 0.41057721 0.66302035 0.00111417 0.16050698 0.91284309 0.00132218 0.91023778 0.41277917 0.00094080 0.91077992 0.16253584 0.00120457 0.66057677 0.41289498 0.00109363 0.16060015 0.16265446 0.00066713 0.91058444 0.91290126 0.00148760 0.91017915 0.66311086 0.00085867 0.66031899 0.91292243 0.00096916 0.16059912 0.66295724 0.00106512 0.66059218 0.16273462 0.00109343 0.41085353 0.41273075 0.00114259 0.41066345 0.16260305 0.00095867 0.16058854 0.41271971 0.00077388 0.74385975 0.74575120 0.07987985 0.74386296 0.49538884 0.08012554 0.49394114 0.74599901 0.07994038 0.99376049 0.49563426 0.07943732 0.49409186 0.99553651 0.08006346 0.24419381 0.24529980 0.07963473 0.24443951 0.99553582 0.07992682 0.99427774 0.24476977 0.07988581 0.49418219 0.49568165 0.08013399 0.24402406 0.74542064 0.08030662 0.24422152 0.49540925 0.07970635 0.99433059 0.74544620 0.08018545 0.74460632 0.24502851 0.08013404 0.74400268 0.99554142 0.08023251 0.49447005 0.24535517 0.08006095 0.99484688 0.99429915 0.08076046 0.32846133 0.32724814 0.15720460 0.07741257 0.57747760 0.15680493 0.07650806 0.32730981 0.15690166 0.82718228 0.57765127 0.15731868 0.57801058 0.07844781 0.15792280 0.57770476 0.82818609 0.15776930 0.32745996 0.07838953 0.15771151 0.82726746 0.82896574 0.15770566 0.57819630 0.57770024 0.15775929 0.57929788 0.32767651 0.15781926 0.32782112 0.57741801 0.15745485 0.82756614 0.32740198 0.15805542 0.32729482 0.82906321 0.15759766 0.07758533 0.07745946 0.15796989 0.07865434 0.82634120 0.15900503 0.82825590 0.07771602 0.15819785 0.41380019 0.40770777 0.23615697 0.41174641 0.15948654 0.23703338 0.16053198 0.40690421 0.23445244 0.66193044 0.16012930 0.23755544 0.16229819 0.65807447 0.23695872 0.91038964 0.91095393 0.23759301 0.90866196 0.66114968 0.23535917 0.66062954 0.91111459 0.23713696 0.16092823 0.15939230 0.23691164 0.91010378 0.41039293 0.23691239 0.91103810 0.16048718 0.23747752 0.66159344 0.41028265 0.23808061 0.41131283 0.91078440 0.23706823 0.41195788 0.66150202 0.23573017 0.16131351 0.91118784 0.23753925 0.66070938 0.66085732 0.23713781 0.58538026 0.35097645 0.32733437 0.45324830 0.55674569 0.30676146 0.24049366 0.50786079 0.33127587 0.10778338 0.65467088 0.33141108 0.43035445 0.58611029 0.34034312 0.15447007 0.56975197 0.31348316 0.60194673 0.34282777 0.36177684 0.34288335 0.45342292 0.38209567 0.46030616 0.47778325 0.38228742 position of ions in cartesian coordinates (Angst): 10.99573648 6.36411835 0.02630493 9.61265762 8.76602731 0.02030706 8.22744740 6.36601389 0.03236933 6.83982369 8.76469596 0.03841252 12.37993434 3.96331414 0.02733251 10.99873387 1.56059375 0.03499566 9.61260999 3.96442609 0.03177259 2.68222429 1.56173268 0.01938174 15.15617899 8.76525449 0.04321837 13.76698526 6.36688292 0.02494644 12.38162865 8.76545775 0.02815644 5.45561579 6.36540793 0.03094431 8.22602966 1.56250234 0.03176678 6.84304332 3.96284923 0.03319500 5.45436579 1.56123907 0.02785168 4.06831952 3.96274323 0.02248308 12.38113142 7.16035714 2.32070236 10.99329605 4.75649388 2.32784024 9.61168282 7.16273649 2.32246090 13.76524513 4.75885028 2.30784579 10.99665223 9.55867983 2.32603667 4.06715896 2.35525491 2.31358103 8.22877808 9.55867320 2.32206695 12.38032533 2.35016580 2.32087551 8.22673381 4.75930530 2.32808574 6.83767130 7.15718325 2.33310105 5.45393514 4.75668984 2.31566176 15.15638550 7.15742867 2.32958077 9.61367790 2.35265011 2.32808719 13.76741540 9.55872697 2.33094798 6.84225323 2.35578654 2.32596375 16.54161318 9.54679927 2.34628620 5.45570086 3.14208486 4.56717289 4.05948291 5.54467208 4.55556152 2.66266233 3.14267699 4.55837176 12.37306649 5.54633957 4.57048719 6.84321619 0.75321949 4.58803834 10.99596147 7.95185872 4.58357879 4.06506377 0.75265991 4.58189985 13.76715980 7.95934455 4.58172990 9.61285561 5.54680976 4.58328798 8.23907493 3.14619787 4.58503025 6.83540681 5.54409992 4.57444326 10.99007815 3.14356196 4.59189127 8.22455410 7.96028041 4.57859224 1.28957326 0.74372981 4.58940641 5.45281295 7.93414494 4.61947973 9.61360407 0.74619318 4.59602920 6.84786801 3.91462091 6.86092972 5.44909624 1.53131579 6.88639154 4.03545452 3.90690550 6.81140901 8.22642435 1.53748727 6.90155865 5.44738582 6.31852584 6.88422249 15.14322434 8.74655713 6.90265015 13.73929262 6.34805258 6.83775170 12.37505002 8.74809971 6.88940079 2.66777807 1.53041094 6.88285470 12.36522070 3.94040257 6.88287649 10.99023964 1.54092347 6.89929488 9.60940039 3.93934371 6.91681610 9.60907051 8.74492938 6.88740402 8.23433797 6.35143558 6.84853015 6.83958981 8.74880302 6.90108829 10.98864680 6.34524547 6.88942549 8.43567169 3.36991309 9.50985316 8.11140931 5.34561389 8.91216049 5.48162921 4.87624375 9.62436324 4.82411801 6.28584615 9.62829142 8.02036867 5.62755916 9.88778873 4.87098498 5.47049416 9.10744209 8.57417067 3.29167324 10.51049001 6.31503978 4.35355658 11.10080104 7.75193483 4.58745317 11.10637184 -------------------------------------------------------------------------------------------------------- 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 4602 (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) : 0.4226985E+04 (-0.2539216E+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 235, dipolmoment 0.000000 0.000000 -0.000346 electrons x Angstroem Tr[quadrupol] -14315.629919 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.008444 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66078132 Ewald energy TEWEN = 354562.43180705 -Hartree energ DENC = -405049.13497889 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.09413210 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00444796 eigenvalues EBANDS = 2472.12669301 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4226.98543956 eV energy without entropy = 4226.98099160 energy(sigma->0) = 4226.98395690 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11040 total energy-change (2. order) :-0.4332313E+04 (-0.3931510E+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 235, dipolmoment 0.000000 0.000000 -0.000346 electrons x Angstroem Tr[quadrupol] -14315.629919 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.008444 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66078132 Ewald energy TEWEN = 354562.43180705 -Hartree energ DENC = -405049.13497889 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.09413210 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00236857 eigenvalues EBANDS = -1860.17924529 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -105.32731526 eV energy without entropy = -105.32494670 energy(sigma->0) = -105.32652574 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10240 total energy-change (2. order) :-0.3213119E+03 (-0.3008754E+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 235, dipolmoment 0.000000 0.000000 -0.000346 electrons x Angstroem Tr[quadrupol] -14315.629919 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.008444 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66078132 Ewald energy TEWEN = 354562.43180705 -Hartree energ DENC = -405049.13497889 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.09413210 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00501589 eigenvalues EBANDS = -2181.49852827 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.63921378 eV energy without entropy = -426.64422967 energy(sigma->0) = -426.64088575 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10968 total energy-change (2. order) :-0.8447488E+01 (-0.8345079E+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 235, dipolmoment 0.000000 0.000000 -0.000346 electrons x Angstroem Tr[quadrupol] -14315.629919 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.008444 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66078132 Ewald energy TEWEN = 354562.43180705 -Hartree energ DENC = -405049.13497889 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.09413210 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00916523 eigenvalues EBANDS = -2189.95016548 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.08670166 eV energy without entropy = -435.09586689 energy(sigma->0) = -435.08975673 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11120 total energy-change (2. order) :-0.2860531E+00 (-0.2851286E+00) number of electron 674.0000010 magnetization 69.7829523 augmentation part 188.7029413 magnetization 54.6527717 DIPCOR: dipole corrections for dipol direction 3 min pos 235, dipolmoment 0.000000 0.000000 -0.000346 electrons x Angstroem Tr[quadrupol] -14315.629919 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.008444 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99648E+01 rms(broyden)= 0.99644E+01 rms(prec ) = 0.10032E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66078132 Ewald energy TEWEN = 354562.43180705 -Hartree energ DENC = -405049.13497889 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.09413210 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00924106 eigenvalues EBANDS = -2190.23629440 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.37275474 eV energy without entropy = -435.38199580 energy(sigma->0) = -435.37583510 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9719 total energy-change (2. order) : 0.5739307E+02 (-0.1147077E+02) number of electron 674.0000011 magnetization 66.4959222 augmentation part 198.5442651 magnetization 48.0374474 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 0.149776 electrons x Angstroem Tr[quadrupol] -14306.341718 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000656 eV added-field ion interaction 0.815741 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67961E+01 rms(broyden)= 0.67959E+01 rms(prec ) = 0.70069E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0592 1.0592 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.46742225 Ewald energy TEWEN = 354562.43180705 -Hartree energ DENC = -404316.31946796 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 378.59042584 PAW double counting = 52092.33346395 -50383.48438506 entropy T*S EENTRO = 0.00061159 eigenvalues EBANDS = -2784.95019699 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.97968602 eV energy without entropy = -377.98029760 energy(sigma->0) = -377.97988988 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10069 total energy-change (2. order) :-0.1459614E+03 (-0.1829234E+02) number of electron 674.0000010 magnetization 63.6629767 augmentation part 193.8460431 magnetization 52.0680998 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -2.175160 electrons x Angstroem Tr[quadrupol] -14327.067015 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.138417 eV added-field ion interaction -44.296255 eV (added to PSCEN) Broyden mixing: rms(total) = 0.94726E+01 rms(broyden)= 0.94724E+01 rms(prec ) = 0.10927E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8552 1.3773 0.3330 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1309.21766531 Ewald energy TEWEN = 354562.43180705 -Hartree energ DENC = -405102.49438009 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.53894205 PAW double counting = 57204.21693807 -55540.92683565 entropy T*S EENTRO = -0.00477218 eigenvalues EBANDS = -2039.87111570 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -523.94111783 eV energy without entropy = -523.93634565 energy(sigma->0) = -523.93952711 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10124 total energy-change (2. order) : 0.8189244E+02 (-0.7841042E+01) number of electron 674.0000011 magnetization 62.1825368 augmentation part 199.4554019 magnetization 48.8889594 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 1.864436 electrons x Angstroem Tr[quadrupol] -14319.270766 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.101696 eV added-field ion interaction 4.591699 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63306E+01 rms(broyden)= 0.63303E+01 rms(prec ) = 0.79406E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8118 1.6792 0.4999 0.2562 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.14234051 Ewald energy TEWEN = 354562.43180705 -Hartree energ DENC = -404612.81384820 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.28929542 PAW double counting = 60220.11781809 -58589.93185414 entropy T*S EENTRO = 0.00456157 eigenvalues EBANDS = -2467.23942887 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.04867525 eV energy without entropy = -442.05323682 energy(sigma->0) = -442.05019578 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10195 total energy-change (2. order) :-0.1344012E+02 (-0.4549196E+01) number of electron 674.0000010 magnetization 60.0002020 augmentation part 199.9005122 magnetization 47.1110525 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -2.133882 electrons x Angstroem Tr[quadrupol] -14310.911476 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.133214 eV added-field ion interaction -11.622015 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70956E+01 rms(broyden)= 0.70953E+01 rms(prec ) = 0.98890E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8173 2.1228 0.7145 0.3036 0.1284 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.89710875 Ewald energy TEWEN = 354562.43180705 -Hartree energ DENC = -404370.07566863 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.23654436 PAW double counting = 61171.71126662 -59550.72412610 entropy T*S EENTRO = 0.00983288 eigenvalues EBANDS = -2697.92619529 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -455.48879703 eV energy without entropy = -455.49862991 energy(sigma->0) = -455.49207466 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10520 total energy-change (2. order) : 0.5280308E+02 (-0.4771900E+01) number of electron 674.0000011 magnetization 58.0114955 augmentation part 201.4095796 magnetization 39.4872136 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 1.429284 electrons x Angstroem Tr[quadrupol] -14318.799101 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.059765 eV added-field ion interaction 20.577872 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47984E+01 rms(broyden)= 0.47981E+01 rms(prec ) = 0.57421E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7503 2.3085 0.7561 0.2903 0.2903 0.1064 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.17044446 Ewald energy TEWEN = 354562.43180705 -Hartree energ DENC = -404545.40535315 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.34590224 PAW double counting = 62189.22038581 -60576.95626448 entropy T*S EENTRO = 0.00219215 eigenvalues EBANDS = -2495.44546761 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.68572024 eV energy without entropy = -402.68791238 energy(sigma->0) = -402.68645095 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9598 total energy-change (2. order) : 0.2507338E+02 (-0.8381438E+00) number of electron 674.0000011 magnetization 57.1320162 augmentation part 201.3709881 magnetization 41.5957501 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.348407 electrons x Angstroem Tr[quadrupol] -14319.255194 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003551 eV added-field ion interaction 3.976610 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26301E+01 rms(broyden)= 0.26300E+01 rms(prec ) = 0.28940E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7073 1.9864 0.7894 0.7894 0.2850 0.2850 0.1087 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.62539665 Ewald energy TEWEN = 354562.43180705 -Hartree energ DENC = -404604.41063293 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.46224176 PAW double counting = 62812.68236971 -61204.62360554 entropy T*S EENTRO = 0.01688656 eigenvalues EBANDS = -2390.74744103 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.61234445 eV energy without entropy = -377.62923100 energy(sigma->0) = -377.61797330 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10184 total energy-change (2. order) : 0.1420790E+01 (-0.7000215E+00) number of electron 674.0000011 magnetization 56.0206842 augmentation part 201.2094806 magnetization 39.8088924 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.293851 electrons x Angstroem Tr[quadrupol] -14317.268462 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002526 eV added-field ion interaction 3.353921 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20379E+01 rms(broyden)= 0.20378E+01 rms(prec ) = 0.24526E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6803 1.9457 0.8148 0.8148 0.5384 0.2699 0.2699 0.1083 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.00373278 Ewald energy TEWEN = 354562.43180705 -Hartree energ DENC = -404568.71224502 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.20655922 PAW double counting = 61979.13294810 -60359.95521649 entropy T*S EENTRO = -0.00560599 eigenvalues EBANDS = -2436.24416722 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.19155427 eV energy without entropy = -376.18594827 energy(sigma->0) = -376.18968560 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10078 total energy-change (2. order) :-0.1073817E+01 (-0.2523638E+00) number of electron 674.0000011 magnetization 54.6453634 augmentation part 200.9441046 magnetization 38.8174876 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.096209 electrons x Angstroem Tr[quadrupol] -14317.614058 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000271 eV added-field ion interaction 1.098101 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13978E+01 rms(broyden)= 0.13977E+01 rms(prec ) = 0.15066E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6649 1.9983 0.8628 0.8628 0.7145 0.2789 0.2789 0.1083 0.2145 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.75016764 Ewald energy TEWEN = 354562.43180705 -Hartree energ DENC = -404588.59863168 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.52212306 PAW double counting = 62002.44835349 -60382.55307586 entropy T*S EENTRO = -0.00686127 eigenvalues EBANDS = -2413.20988717 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.26537142 eV energy without entropy = -377.25851015 energy(sigma->0) = -377.26308433 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10208 total energy-change (2. order) :-0.2317925E+01 (-0.1116028E+00) number of electron 674.0000011 magnetization 52.5725953 augmentation part 200.8107743 magnetization 36.0370636 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.115799 electrons x Angstroem Tr[quadrupol] -14318.246101 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000392 eV added-field ion interaction -1.321692 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11625E+01 rms(broyden)= 0.11624E+01 rms(prec ) = 0.13010E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6464 2.0106 0.9693 0.9693 0.6619 0.1084 0.2806 0.2806 0.2992 0.2374 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.33025352 Ewald energy TEWEN = 354562.43180705 -Hartree energ DENC = -404619.63610445 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.27844784 PAW double counting = 62155.11014175 -60536.22637914 entropy T*S EENTRO = -0.00658852 eigenvalues EBANDS = -2378.81550813 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.58329676 eV energy without entropy = -379.57670824 energy(sigma->0) = -379.58110058 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10762 total energy-change (2. order) :-0.5904699E+01 (-0.1462977E+00) number of electron 674.0000011 magnetization 50.1621724 augmentation part 200.6551998 magnetization 33.8137861 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.216717 electrons x Angstroem Tr[quadrupol] -14318.945851 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001374 eV added-field ion interaction -3.766745 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12809E+01 rms(broyden)= 0.12809E+01 rms(prec ) = 0.15983E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6976 1.9751 1.1623 1.1623 0.7012 0.5531 0.5531 0.2752 0.2752 0.1083 0.2097 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.88421886 Ewald energy TEWEN = 354562.43180705 -Hartree energ DENC = -404655.97452214 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.44581075 PAW double counting = 62126.35946009 -60506.17233176 entropy T*S EENTRO = 0.00262601 eigenvalues EBANDS = -2344.41569800 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.48799583 eV energy without entropy = -385.49062185 energy(sigma->0) = -385.48887117 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11301 total energy-change (2. order) :-0.4422991E+01 (-0.2112433E+00) number of electron 674.0000011 magnetization 47.1719611 augmentation part 200.3060604 magnetization 31.7625716 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.151092 electrons x Angstroem Tr[quadrupol] -14319.849924 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000668 eV added-field ion interaction -2.175315 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10002E+01 rms(broyden)= 0.10002E+01 rms(prec ) = 0.11817E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7293 1.8637 1.4418 1.4418 0.9869 0.5799 0.5799 0.1083 0.2764 0.2764 0.2609 0.2061 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.47635490 Ewald energy TEWEN = 354562.43180705 -Hartree energ DENC = -404691.26340701 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 360.88476673 PAW double counting = 62003.56146952 -60381.01191223 entropy T*S EENTRO = 0.00374037 eigenvalues EBANDS = -2314.94443976 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.91098711 eV energy without entropy = -389.91472748 energy(sigma->0) = -389.91223390 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11055 total energy-change (2. order) :-0.4566631E+01 (-0.1369968E+00) number of electron 674.0000011 magnetization 45.6678341 augmentation part 200.0985770 magnetization 30.9524023 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.041613 electrons x Angstroem Tr[quadrupol] -14320.844414 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000051 eV added-field ion interaction -0.350799 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70137E+00 rms(broyden)= 0.70133E+00 rms(prec ) = 0.72165E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7121 1.8486 1.5453 1.5453 0.9432 0.5370 0.5370 0.4791 0.1083 0.2751 0.2751 0.2472 0.2040 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.30148803 Ewald energy TEWEN = 354562.43180705 -Hartree energ DENC = -404721.65645526 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.57784810 PAW double counting = 61920.50159914 -60296.43204599 entropy T*S EENTRO = 0.00336798 eigenvalues EBANDS = -2289.15586051 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.47761816 eV energy without entropy = -394.48098614 energy(sigma->0) = -394.47874082 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10191 total energy-change (2. order) :-0.2040695E+01 (-0.3131838E-01) number of electron 674.0000011 magnetization 42.5365421 augmentation part 200.0841368 magnetization 28.1840916 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 -0.021783 electrons x Angstroem Tr[quadrupol] -14321.159395 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000014 eV added-field ion interaction 0.011346 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65358E+00 rms(broyden)= 0.65357E+00 rms(prec ) = 0.66867E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7368 1.9980 1.9980 1.3070 0.7030 0.7030 0.7233 0.7233 0.1083 0.2754 0.2754 0.3199 0.2403 0.2038 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66366960 Ewald energy TEWEN = 354562.43180705 -Hartree energ DENC = -404727.45455479 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.05523876 PAW double counting = 61906.82365437 -60282.69888685 entropy T*S EENTRO = -0.00089211 eigenvalues EBANDS = -2284.28898262 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.51831327 eV energy without entropy = -396.51742116 energy(sigma->0) = -396.51801590 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11315 total energy-change (2. order) :-0.2722800E+01 (-0.7015131E-01) number of electron 674.0000011 magnetization 39.6241602 augmentation part 200.1502402 magnetization 26.3496009 DIPCOR: dipole corrections for dipol direction 3 min pos 241, dipolmoment 0.000000 0.000000 -0.029027 electrons x Angstroem Tr[quadrupol] -14321.446071 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000025 eV added-field ion interaction 0.188330 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65242E+00 rms(broyden)= 0.65241E+00 rms(prec ) = 0.67600E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7594 2.5270 2.0847 0.9015 0.9015 0.9895 0.7290 0.7290 0.3926 0.1083 0.2759 0.2759 0.2822 0.2043 0.2306 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.84064270 Ewald energy TEWEN = 354562.43180705 -Hartree energ DENC = -404729.25603977 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.33509139 PAW double counting = 61877.09436317 -60253.04129660 entropy T*S EENTRO = -0.00864972 eigenvalues EBANDS = -2283.58766524 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.24111371 eV energy without entropy = -399.23246399 energy(sigma->0) = -399.23823047 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11534 total energy-change (2. order) :-0.1953333E+01 (-0.6498139E-01) number of electron 674.0000011 magnetization 37.5434035 augmentation part 200.1916683 magnetization 25.3595426 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.075777 electrons x Angstroem Tr[quadrupol] -14321.472193 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000168 eV added-field ion interaction -1.995359 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60063E+00 rms(broyden)= 0.60063E+00 rms(prec ) = 0.62829E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7455 2.6713 2.1321 1.0010 1.0010 0.8365 0.8365 0.6322 0.1083 0.4061 0.2755 0.2755 0.3443 0.2477 0.2134 0.2007 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.65681032 Ewald energy TEWEN = 354562.43180705 -Hartree energ DENC = -404728.26544630 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.14142992 PAW double counting = 61836.81188093 -60212.57378119 entropy T*S EENTRO = -0.01545997 eigenvalues EBANDS = -2283.33232085 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.19444678 eV energy without entropy = -401.17898681 energy(sigma->0) = -401.18929346 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11139 total energy-change (2. order) :-0.1657463E+01 (-0.3311844E-01) number of electron 674.0000011 magnetization 35.3503786 augmentation part 200.1875960 magnetization 24.0604654 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.098844 electrons x Angstroem Tr[quadrupol] -14321.498614 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000286 eV added-field ion interaction -3.782402 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55694E+00 rms(broyden)= 0.55694E+00 rms(prec ) = 0.58385E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7516 2.7887 2.0803 1.0600 1.0600 0.8799 0.8799 0.6308 0.5049 0.5049 0.1083 0.2755 0.2755 0.3227 0.2452 0.2047 0.2047 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.86964963 Ewald energy TEWEN = 354562.43180705 -Hartree energ DENC = -404725.67161474 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.90718916 PAW double counting = 61809.83565703 -60185.40963604 entropy T*S EENTRO = -0.02007138 eigenvalues EBANDS = -2284.74552377 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.85190974 eV energy without entropy = -402.83183836 energy(sigma->0) = -402.84521928 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11578 total energy-change (2. order) :-0.1865278E+01 (-0.3597880E-01) number of electron 674.0000011 magnetization 28.3096450 augmentation part 200.1537395 magnetization 17.9100265 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.088727 electrons x Angstroem Tr[quadrupol] -14321.630777 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000230 eV added-field ion interaction -3.659974 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50594E+00 rms(broyden)= 0.50594E+00 rms(prec ) = 0.51891E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8626 3.7997 1.9645 1.5088 1.5088 0.9390 0.9390 0.6419 0.6419 0.6857 0.4105 0.1083 0.2756 0.2756 0.3117 0.2446 0.2055 0.2023 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.99213377 Ewald energy TEWEN = 354562.43180705 -Hartree energ DENC = -404723.54864657 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.40014428 PAW double counting = 61806.93775046 -60182.66282528 entropy T*S EENTRO = -0.01341509 eigenvalues EBANDS = -2287.20476968 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.71718776 eV energy without entropy = -404.70377267 energy(sigma->0) = -404.71271606 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14203 total energy-change (2. order) :-0.4275300E+01 (-0.2220969E+00) number of electron 674.0000011 magnetization 24.2981417 augmentation part 200.0616048 magnetization 16.7596593 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.044166 electrons x Angstroem Tr[quadrupol] -14322.058967 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000057 eV added-field ion interaction -1.558297 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50274E+00 rms(broyden)= 0.50272E+00 rms(prec ) = 0.52038E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9517 5.5027 2.0561 1.6388 1.6388 0.9556 0.9556 0.7415 0.6452 0.6452 0.4676 0.1083 0.2754 0.2754 0.3269 0.2496 0.2419 0.2044 0.2020 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.09398366 Ewald energy TEWEN = 354562.43180705 -Hartree energ DENC = -404712.47444167 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.80650280 PAW double counting = 61785.22758198 -60161.62696021 entropy T*S EENTRO = -0.02455663 eigenvalues EBANDS = -2300.37703852 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.99248823 eV energy without entropy = -408.96793160 energy(sigma->0) = -408.98430269 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12685 total energy-change (2. order) :-0.2634827E+01 (-0.6853894E-01) number of electron 674.0000011 magnetization 23.5057785 augmentation part 200.0198759 magnetization 17.9946922 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.053788 electrons x Angstroem Tr[quadrupol] -14321.979141 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000085 eV added-field ion interaction -1.897773 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55479E+00 rms(broyden)= 0.55478E+00 rms(prec ) = 0.56847E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9037 5.5182 2.0595 1.6414 1.6414 0.9562 0.9562 0.7403 0.6459 0.6459 0.4666 0.1083 0.2754 0.2754 0.3270 0.2490 0.2417 0.2044 0.2020 0.0152 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.75447986 Ewald energy TEWEN = 354562.43180705 -Hartree energ DENC = -404699.34775754 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.43158327 PAW double counting = 61726.36566930 -60102.91898237 entropy T*S EENTRO = -0.02776451 eigenvalues EBANDS = -2313.26698340 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.62731502 eV energy without entropy = -411.59955051 energy(sigma->0) = -411.61806018 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10362 total energy-change (2. order) :-0.8180841E+00 (-0.4205327E-02) number of electron 674.0000011 magnetization 23.5898578 augmentation part 200.0165342 magnetization 18.4997116 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.062356 electrons x Angstroem Tr[quadrupol] -14321.862363 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000114 eV added-field ion interaction -2.200092 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54883E+00 rms(broyden)= 0.54883E+00 rms(prec ) = 0.55998E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8867 5.5146 2.0217 1.6156 1.6156 0.9524 0.9524 0.7538 0.6372 0.6372 0.4728 0.4760 0.1083 0.2755 0.2755 0.3313 0.2668 0.2442 0.2046 0.2025 0.1767 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.45213211 Ewald energy TEWEN = 354562.43180705 -Hartree energ DENC = -404694.58800935 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.62894261 PAW double counting = 61710.18947540 -60086.76246470 entropy T*S EENTRO = -0.02612242 eigenvalues EBANDS = -2317.72179314 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.44539914 eV energy without entropy = -412.41927671 energy(sigma->0) = -412.43669166 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11085 total energy-change (2. order) : 0.5685675E-01 (-0.7926721E-03) number of electron 674.0000011 magnetization 23.9441641 augmentation part 200.0180004 magnetization 18.8069974 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.061618 electrons x Angstroem Tr[quadrupol] -14321.868572 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000111 eV added-field ion interaction -2.174048 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54782E+00 rms(broyden)= 0.54782E+00 rms(prec ) = 0.55892E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8618 5.4962 2.0366 1.6077 1.6077 0.7319 0.9510 0.9510 0.7609 0.6344 0.6344 0.4677 0.3341 0.2755 0.2755 0.1083 0.2638 0.2451 0.2037 0.2033 0.1641 0.1445 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.47817826 Ewald energy TEWEN = 354562.43180705 -Hartree energ DENC = -404695.20795973 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.68348766 PAW double counting = 61712.01822224 -60088.59354544 entropy T*S EENTRO = -0.02650164 eigenvalues EBANDS = -2317.12286410 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.38854238 eV energy without entropy = -412.36204075 energy(sigma->0) = -412.37970850 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10150 total energy-change (2. order) : 0.1327833E+00 (-0.2572283E-03) number of electron 674.0000011 magnetization 25.7304588 augmentation part 200.0180437 magnetization 20.3931360 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.059731 electrons x Angstroem Tr[quadrupol] -14321.900744 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000104 eV added-field ion interaction -2.107477 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54151E+00 rms(broyden)= 0.54151E+00 rms(prec ) = 0.55228E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8860 5.4106 1.6925 2.0618 1.5983 1.5983 0.9476 0.9476 0.7563 0.6310 0.6310 0.4573 0.3435 0.3435 0.1083 0.2755 0.2755 0.3263 0.2560 0.2427 0.2044 0.2021 0.1820 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.54475601 Ewald energy TEWEN = 354562.43180705 -Hartree energ DENC = -404696.97791398 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.81399100 PAW double counting = 61713.97380392 -60090.51166937 entropy T*S EENTRO = -0.02768227 eigenvalues EBANDS = -2315.45348472 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.25575906 eV energy without entropy = -412.22807679 energy(sigma->0) = -412.24653163 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12465 total energy-change (2. order) : 0.3783625E+00 (-0.2618813E-02) number of electron 674.0000011 magnetization 30.5257194 augmentation part 200.0137538 magnetization 24.1527229 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.065921 electrons x Angstroem Tr[quadrupol] -14321.995469 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000127 eV added-field ion interaction -2.522549 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50950E+00 rms(broyden)= 0.50950E+00 rms(prec ) = 0.52030E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0057 5.6397 4.2679 2.0183 1.5827 1.5827 0.9394 0.9394 0.7485 0.6387 0.6387 0.6006 0.6006 0.5276 0.1083 0.2756 0.2756 0.3592 0.3095 0.2512 0.2394 0.2044 0.2020 0.1816 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.12966165 Ewald energy TEWEN = 354562.43180705 -Hartree energ DENC = -404703.78240548 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.24384384 PAW double counting = 61724.52409674 -60100.96464211 entropy T*S EENTRO = -0.02887208 eigenvalues EBANDS = -2308.38151953 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.87739659 eV energy without entropy = -411.84852452 energy(sigma->0) = -411.86777257 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16166 total energy-change (2. order) : 0.6516146E+00 (-0.1541262E-01) number of electron 674.0000011 magnetization 35.4682143 augmentation part 200.0379241 magnetization 26.6241104 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.087745 electrons x Angstroem Tr[quadrupol] -14322.217540 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000225 eV added-field ion interaction -3.619465 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50750E+00 rms(broyden)= 0.50749E+00 rms(prec ) = 0.52213E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0915 6.7355 5.6931 1.9439 1.6024 1.6024 0.9547 0.9547 0.7325 0.7325 0.7311 0.6413 0.6413 0.5240 0.1083 0.3931 0.2756 0.2756 0.3156 0.2711 0.2463 0.2325 0.2043 0.2020 0.1811 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.03264699 Ewald energy TEWEN = 354562.43180705 -Hartree energ DENC = -404717.42318555 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.26822306 PAW double counting = 61773.32332592 -60149.90405400 entropy T*S EENTRO = -0.00873579 eigenvalues EBANDS = -2293.89644304 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.22578204 eV energy without entropy = -411.21704625 energy(sigma->0) = -411.22287011 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15993 total energy-change (2. order) : 0.3650358E+00 (-0.1381569E-01) number of electron 674.0000011 magnetization 30.7526698 augmentation part 200.0559353 magnetization 20.5532189 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.097391 electrons x Angstroem Tr[quadrupol] -14322.341891 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000277 eV added-field ion interaction -4.017379 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67761E+00 rms(broyden)= 0.67760E+00 rms(prec ) = 0.69122E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9802 6.1524 4.1827 2.0036 1.5656 1.5656 0.9323 0.9323 0.4930 0.7683 0.6792 0.6792 0.6482 0.6482 0.5391 0.3953 0.1083 0.2756 0.2756 0.3161 0.2743 0.2470 0.2352 0.2043 0.2020 0.1812 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.63468122 Ewald energy TEWEN = 354562.43180705 -Hartree energ DENC = -404724.36597180 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.11353129 PAW double counting = 61826.95423103 -60203.94670661 entropy T*S EENTRO = -0.00566726 eigenvalues EBANDS = -2286.62728445 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.86074621 eV energy without entropy = -410.85507896 energy(sigma->0) = -410.85885713 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14846 total energy-change (2. order) :-0.9547217E+00 (-0.7697747E-02) number of electron 674.0000011 magnetization 17.2417500 augmentation part 200.0550025 magnetization 8.2204159 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.091992 electrons x Angstroem Tr[quadrupol] -14322.131556 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000248 eV added-field ion interaction -3.794675 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55978E+00 rms(broyden)= 0.55978E+00 rms(prec ) = 0.58001E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0346 8.2388 2.2348 2.2348 2.0609 1.5809 1.5809 0.9444 0.9444 0.8495 0.6820 0.6820 0.6158 0.6158 0.5274 0.5274 0.1083 0.2756 0.2756 0.3304 0.3006 0.2491 0.2379 0.2044 0.2021 0.2145 0.1813 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.85741493 Ewald energy TEWEN = 354562.43180705 -Hartree energ DENC = -404713.08845060 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.88362821 PAW double counting = 61773.61160355 -60150.30722008 entropy T*S EENTRO = -0.00878204 eigenvalues EBANDS = -2298.14610224 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.81546789 eV energy without entropy = -411.80668585 energy(sigma->0) = -411.81254054 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17739 total energy-change (2. order) :-0.7575046E+00 (-0.1038515E+00) number of electron 674.0000011 magnetization 6.5253555 augmentation part 200.0670189 magnetization 3.2300282 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.064448 electrons x Angstroem Tr[quadrupol] -14321.129796 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000122 eV added-field ion interaction -2.466199 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58410E+00 rms(broyden)= 0.58405E+00 rms(prec ) = 0.59582E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2392 13.4266 2.6031 2.6031 2.1188 1.6220 1.6220 0.9951 0.9951 0.8312 0.8312 0.6245 0.6245 0.5896 0.5396 0.5396 0.1083 0.3638 0.2756 0.2756 0.3201 0.2860 0.2503 0.2374 0.2044 0.2020 0.1812 0.1881 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.18601752 Ewald energy TEWEN = 354562.43180705 -Hartree energ DENC = -404659.20040407 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.84224307 PAW double counting = 61610.42172939 -59986.77818772 entropy T*S EENTRO = -0.01377616 eigenvalues EBANDS = -2353.41303491 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.57297252 eV energy without entropy = -412.55919636 energy(sigma->0) = -412.56838046 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17562 total energy-change (2. order) :-0.7563650E+00 (-0.4923666E-01) number of electron 674.0000011 magnetization 3.4560639 augmentation part 200.1257612 magnetization 2.3931992 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.012828 electrons x Angstroem Tr[quadrupol] -14319.938886 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000005 eV added-field ion interaction -0.299518 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38673E+00 rms(broyden)= 0.38671E+00 rms(prec ) = 0.41284E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2660 15.2418 2.5784 2.5784 2.1318 1.6050 1.6050 1.0434 1.0434 0.7559 0.7559 0.6638 0.6638 0.5900 0.5317 0.5317 0.1083 0.3679 0.2756 0.2756 0.3278 0.2936 0.2525 0.2378 0.2128 0.2039 0.2020 0.1798 0.1890 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.35281450 Ewald energy TEWEN = 354562.43180705 -Hartree energ DENC = -404603.64027289 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.80182418 PAW double counting = 61519.57726453 -59896.36935185 entropy T*S EENTRO = 0.01074476 eigenvalues EBANDS = -2410.44480109 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.32933749 eV energy without entropy = -413.34008225 energy(sigma->0) = -413.33291908 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14755 total energy-change (2. order) :-0.7693188E+00 (-0.4958234E-02) number of electron 674.0000011 magnetization 3.4692527 augmentation part 200.1387992 magnetization 3.0254686 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.003333 electrons x Angstroem Tr[quadrupol] -14319.642906 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.028102 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34986E+00 rms(broyden)= 0.34986E+00 rms(prec ) = 0.37744E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2361 15.2520 2.5816 2.5816 2.1222 1.6062 1.6062 1.0632 1.0632 0.6856 0.6856 0.7022 0.7022 0.5974 0.5181 0.5181 0.3461 0.3461 0.1083 0.2755 0.2755 0.3529 0.3163 0.2791 0.2508 0.2378 0.2044 0.2020 0.1812 0.1851 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.68043892 Ewald energy TEWEN = 354562.43180705 -Hartree energ DENC = -404587.43132218 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.90684659 PAW double counting = 61515.84071997 -59892.88011302 entropy T*S EENTRO = 0.00582959 eigenvalues EBANDS = -2426.60349649 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.09865626 eV energy without entropy = -414.10448585 energy(sigma->0) = -414.10059945 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10524 total energy-change (2. order) :-0.1831296E+00 (-0.2670070E-03) number of electron 674.0000011 magnetization 4.0219334 augmentation part 200.1384193 magnetization 3.6146764 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.004045 electrons x Angstroem Tr[quadrupol] -14319.539085 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.070311 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32323E+00 rms(broyden)= 0.32323E+00 rms(prec ) = 0.34868E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2839 16.2616 2.6566 2.6566 2.0109 1.7078 1.7078 1.1410 1.1410 0.8881 0.8881 0.6879 0.6879 0.6345 0.6345 0.6143 0.5275 0.5275 0.1083 0.3635 0.2756 0.2756 0.3228 0.2933 0.2502 0.2429 0.2384 0.2044 0.2020 0.1807 0.1846 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.72264809 Ewald energy TEWEN = 354562.43180705 -Hartree energ DENC = -404584.44959150 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.69019842 PAW double counting = 61531.83121056 -59909.01784791 entropy T*S EENTRO = 0.00526660 eigenvalues EBANDS = -2429.44611047 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.28178585 eV energy without entropy = -414.28705245 energy(sigma->0) = -414.28354138 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14720 total energy-change (2. order) :-0.8819667E+00 (-0.3351191E-02) number of electron 674.0000011 magnetization 3.7874687 augmentation part 200.1601566 magnetization 3.3590273 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.010780 electrons x Angstroem Tr[quadrupol] -14319.020161 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction 0.219535 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27806E+00 rms(broyden)= 0.27805E+00 rms(prec ) = 0.30246E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3307 18.2652 2.6234 2.6234 1.9098 1.9098 1.7510 1.2829 1.2829 0.9282 0.9282 0.6907 0.6907 0.6185 0.6185 0.6037 0.5530 0.5530 0.4027 0.1083 0.2756 0.2756 0.3362 0.3050 0.2652 0.2493 0.2378 0.2044 0.2020 0.1932 0.1806 0.1830 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.87186936 Ewald energy TEWEN = 354562.43180705 -Hartree energ DENC = -404567.27977711 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.64918725 PAW double counting = 61602.25054666 -59980.16448197 entropy T*S EENTRO = 0.00569540 eigenvalues EBANDS = -2445.87923253 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.16375258 eV energy without entropy = -415.16944798 energy(sigma->0) = -415.16565105 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15189 total energy-change (2. order) :-0.7255131E+00 (-0.4306849E-02) number of electron 674.0000011 magnetization 2.0720463 augmentation part 200.1979848 magnetization 1.7179772 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.042272 electrons x Angstroem Tr[quadrupol] -14318.478911 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000052 eV added-field ion interaction 2.248209 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18093E+00 rms(broyden)= 0.18092E+00 rms(prec ) = 0.19366E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3649 20.2173 2.4817 2.4817 1.9550 1.9550 1.7420 1.3131 1.3131 0.9775 0.9775 0.7709 0.7709 0.5829 0.5829 0.5759 0.5759 0.5922 0.4985 0.1083 0.3544 0.2756 0.2756 0.3150 0.2998 0.2517 0.2517 0.2384 0.2044 0.2020 0.1811 0.1852 0.1694 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.90049458 Ewald energy TEWEN = 354562.43180705 -Hartree energ DENC = -404543.12919467 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.68430693 PAW double counting = 61666.63662625 -60045.34205822 entropy T*S EENTRO = 0.00300987 eigenvalues EBANDS = -2471.02489080 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.88926569 eV energy without entropy = -415.89227557 energy(sigma->0) = -415.89026898 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13654 total energy-change (2. order) :-0.2445586E+00 (-0.2006629E-02) number of electron 674.0000011 magnetization 1.2482933 augmentation part 200.2148460 magnetization 1.1818828 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.047460 electrons x Angstroem Tr[quadrupol] -14318.002472 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000066 eV added-field ion interaction 1.249724 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13434E+00 rms(broyden)= 0.13434E+00 rms(prec ) = 0.14179E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3825 21.3006 2.4206 2.4206 2.0196 2.0196 1.8010 1.3631 1.3631 1.0593 1.0593 0.8228 0.8228 0.6037 0.6037 0.6220 0.5508 0.5508 0.4739 0.4739 0.1083 0.2756 0.2756 0.3460 0.3141 0.2828 0.2501 0.2431 0.2388 0.2044 0.2020 0.1808 0.1849 0.1662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.90199545 Ewald energy TEWEN = 354562.43180705 -Hartree energ DENC = -404528.58641678 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.33370195 PAW double counting = 61651.68712680 -60030.42530356 entropy T*S EENTRO = 0.00253276 eigenvalues EBANDS = -2484.42990131 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.13382431 eV energy without entropy = -416.13635707 energy(sigma->0) = -416.13466857 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12394 total energy-change (2. order) :-0.2368302E+00 (-0.9810614E-03) number of electron 674.0000011 magnetization 1.3682468 augmentation part 200.2224424 magnetization 1.4380716 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.085374 electrons x Angstroem Tr[quadrupol] -14317.746177 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000213 eV added-field ion interaction 4.540569 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11761E+00 rms(broyden)= 0.11761E+00 rms(prec ) = 0.13174E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3799 21.7014 2.4027 2.4027 2.1367 2.1367 1.8776 1.3557 1.3557 1.0911 1.0911 0.8450 0.8450 0.6214 0.6214 0.6364 0.5993 0.5993 0.5036 0.5036 0.1083 0.3637 0.2756 0.2756 0.3281 0.3037 0.2727 0.2481 0.2388 0.2388 0.2044 0.2020 0.1808 0.1849 0.1657 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.19269399 Ewald energy TEWEN = 354562.43180705 -Hartree energ DENC = -404515.36471694 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.03204172 PAW double counting = 61647.84479519 -60026.54492403 entropy T*S EENTRO = 0.00158131 eigenvalues EBANDS = -2500.91456608 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.37065448 eV energy without entropy = -416.37223579 energy(sigma->0) = -416.37118159 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11862 total energy-change (2. order) :-0.1713011E+00 (-0.7902423E-03) number of electron 674.0000011 magnetization 1.4698671 augmentation part 200.2190001 magnetization 1.5078550 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.098654 electrons x Angstroem Tr[quadrupol] -14317.398723 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000285 eV added-field ion interaction 6.129905 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87885E-01 rms(broyden)= 0.87883E-01 rms(prec ) = 0.96722E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3756 22.0667 2.3834 2.3834 2.2613 2.2613 1.9921 1.3066 1.3066 1.0711 1.0711 0.8864 0.8864 0.6823 0.6823 0.6323 0.6323 0.6227 0.5310 0.5310 0.4283 0.1083 0.2756 0.2756 0.3459 0.3097 0.2928 0.2598 0.2511 0.2375 0.2325 0.2044 0.2020 0.1849 0.1808 0.1656 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.78195783 Ewald energy TEWEN = 354562.43180705 -Hartree energ DENC = -404504.04718120 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.83109878 PAW double counting = 61657.50767777 -60036.16279006 entropy T*S EENTRO = 0.00070625 eigenvalues EBANDS = -2513.83586528 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.54195553 eV energy without entropy = -416.54266179 energy(sigma->0) = -416.54219095 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11487 total energy-change (2. order) :-0.9907080E-01 (-0.5654979E-03) number of electron 674.0000011 magnetization 1.3866312 augmentation part 200.2184332 magnetization 1.3891525 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.100077 electrons x Angstroem Tr[quadrupol] -14317.072075 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000293 eV added-field ion interaction 6.516901 eV (added to PSCEN) Broyden mixing: rms(total) = 0.82736E-01 rms(broyden)= 0.82735E-01 rms(prec ) = 0.87505E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3768 22.4962 2.3808 2.3808 2.4073 2.4073 2.2144 1.2958 1.2958 1.0981 0.9600 0.9600 0.8666 0.8666 0.7779 0.6118 0.6118 0.6111 0.5320 0.5320 0.5105 0.1083 0.3526 0.2756 0.2756 0.3146 0.3065 0.2713 0.2490 0.2384 0.2384 0.2044 0.2020 0.1849 0.1812 0.1801 0.1654 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.16894542 Ewald energy TEWEN = 354562.43180705 -Hartree energ DENC = -404494.77775244 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.71913037 PAW double counting = 61663.00541262 -60041.58842038 entropy T*S EENTRO = -0.00006057 eigenvalues EBANDS = -2523.55072171 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.64102633 eV energy without entropy = -416.64096576 energy(sigma->0) = -416.64100614 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11815 total energy-change (2. order) :-0.1056445E+00 (-0.7381507E-03) number of electron 674.0000011 magnetization 1.2096101 augmentation part 200.2183906 magnetization 1.1943137 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.099566 electrons x Angstroem Tr[quadrupol] -14316.622230 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000290 eV added-field ion interaction 6.483630 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62437E-01 rms(broyden)= 0.62435E-01 rms(prec ) = 0.65179E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3744 22.7345 2.3833 2.3833 2.4849 2.4849 2.4717 1.2974 1.2974 1.2572 1.0098 1.0098 0.8460 0.8460 0.7445 0.6103 0.6103 0.6371 0.5247 0.5247 0.5193 0.4433 0.1083 0.2756 0.2756 0.3519 0.3192 0.3002 0.2702 0.2488 0.2378 0.2378 0.2044 0.2020 0.1850 0.1808 0.1655 0.1702 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.13567768 Ewald energy TEWEN = 354562.43180705 -Hartree energ DENC = -404482.14827641 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.60286280 PAW double counting = 61664.80480704 -60043.25937946 entropy T*S EENTRO = -0.00042709 eigenvalues EBANDS = -2536.26437577 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.74667085 eV energy without entropy = -416.74624376 energy(sigma->0) = -416.74652848 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11522 total energy-change (2. order) :-0.1141323E+00 (-0.6320329E-03) number of electron 674.0000011 magnetization 1.1536956 augmentation part 200.2195606 magnetization 1.1244975 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.102579 electrons x Angstroem Tr[quadrupol] -14316.241305 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000308 eV added-field ion interaction 6.373783 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55719E-01 rms(broyden)= 0.55718E-01 rms(prec ) = 0.57719E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3813 22.8349 3.0788 2.3780 2.3780 2.3686 2.3686 1.6669 1.2885 1.2885 0.9927 0.9927 0.8684 0.8684 0.8793 0.6995 0.6123 0.6123 0.5889 0.5889 0.5323 0.5323 0.1083 0.2756 0.2756 0.3663 0.3397 0.3138 0.2956 0.2657 0.2494 0.2372 0.2372 0.2044 0.2020 0.1850 0.1808 0.1651 0.1682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.02581333 Ewald energy TEWEN = 354562.43180705 -Hartree energ DENC = -404470.98400376 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.48149351 PAW double counting = 61662.64458005 -60040.96763129 entropy T*S EENTRO = -0.00017059 eigenvalues EBANDS = -2547.44332473 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.86080311 eV energy without entropy = -416.86063252 energy(sigma->0) = -416.86074625 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11976 total energy-change (2. order) :-0.5859598E-01 (-0.8389689E-03) number of electron 674.0000011 magnetization 0.8965090 augmentation part 200.2216659 magnetization 0.8083916 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.101598 electrons x Angstroem Tr[quadrupol] -14315.821774 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000302 eV added-field ion interaction 5.706606 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54725E-01 rms(broyden)= 0.54724E-01 rms(prec ) = 0.58023E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3845 22.9135 3.9231 2.3821 2.3821 2.1678 2.1678 2.0729 1.3081 1.3081 0.9548 0.9548 0.8966 0.8966 0.9321 0.6116 0.6116 0.6876 0.6876 0.5322 0.5322 0.5582 0.4706 0.1083 0.2756 0.2756 0.3549 0.3305 0.3088 0.2935 0.2655 0.2493 0.2373 0.2373 0.2044 0.2020 0.1850 0.1808 0.1652 0.1683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.35864220 Ewald energy TEWEN = 354562.43180705 -Hartree energ DENC = -404458.98227425 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.39866598 PAW double counting = 61665.87505546 -60044.17956952 entropy T*S EENTRO = 0.00005794 eigenvalues EBANDS = -2558.77241726 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.91939909 eV energy without entropy = -416.91945703 energy(sigma->0) = -416.91941841 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11643 total energy-change (2. order) :-0.5252861E-01 (-0.5628344E-03) number of electron 674.0000011 magnetization 0.3917537 augmentation part 200.2239386 magnetization 0.3125523 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.096953 electrons x Angstroem Tr[quadrupol] -14315.536788 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000275 eV added-field ion interaction 5.156413 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38923E-01 rms(broyden)= 0.38922E-01 rms(prec ) = 0.40832E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4098 23.1746 4.9513 2.3870 2.3870 2.3508 2.3508 2.1227 1.3073 1.3073 0.9671 0.9671 0.9057 0.9057 0.9116 0.9116 0.7061 0.6123 0.6123 0.5748 0.5748 0.5285 0.5285 0.1083 0.3712 0.2756 0.2756 0.3450 0.3116 0.3001 0.2725 0.2589 0.2492 0.2373 0.2373 0.2044 0.2020 0.1850 0.1808 0.1652 0.1682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.80847544 Ewald energy TEWEN = 354562.43180705 -Hartree energ DENC = -404450.59711615 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.31916347 PAW double counting = 61666.42880370 -60044.76785298 entropy T*S EENTRO = -0.00005926 eigenvalues EBANDS = -2566.54578228 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.97192770 eV energy without entropy = -416.97186844 energy(sigma->0) = -416.97190795 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12365 total energy-change (2. order) :-0.1025708E+00 (-0.9896990E-03) number of electron 674.0000011 magnetization 0.1833799 augmentation part 200.2331381 magnetization 0.1619327 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.084335 electrons x Angstroem Tr[quadrupol] -14315.150581 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000208 eV added-field ion interaction 4.233686 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35989E-01 rms(broyden)= 0.35987E-01 rms(prec ) = 0.42111E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4178 23.3696 5.7828 2.3876 2.3876 2.3882 2.3882 2.0883 1.2922 1.2922 1.0857 1.0857 0.9433 0.9433 0.8651 0.8651 0.6148 0.6148 0.6197 0.6197 0.6171 0.5291 0.5291 0.4827 0.1083 0.3719 0.2756 0.2756 0.3428 0.3156 0.2963 0.2695 0.2523 0.2499 0.2373 0.2373 0.2044 0.2020 0.1850 0.1808 0.1652 0.1682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.88581591 Ewald energy TEWEN = 354562.43180705 -Hartree energ DENC = -404439.23203771 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.18468318 PAW double counting = 61665.77768414 -60044.14746998 entropy T*S EENTRO = 0.00000523 eigenvalues EBANDS = -2576.92561962 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.07449849 eV energy without entropy = -417.07450372 energy(sigma->0) = -417.07450023 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11558 total energy-change (2. order) :-0.4981999E-01 (-0.4073149E-03) number of electron 674.0000011 magnetization 0.1733184 augmentation part 200.2347002 magnetization 0.1712720 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.075844 electrons x Angstroem Tr[quadrupol] -14314.967129 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000168 eV added-field ion interaction 3.581139 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28874E-01 rms(broyden)= 0.28874E-01 rms(prec ) = 0.33264E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4531 23.4646 7.5583 2.3881 2.3881 2.3679 2.1067 2.1067 1.4334 1.4334 1.3159 1.3159 0.9522 0.9522 0.8609 0.8609 0.7059 0.7059 0.6151 0.6151 0.5725 0.5725 0.5300 0.5300 0.1083 0.3922 0.2756 0.2756 0.3548 0.3277 0.3074 0.2968 0.2670 0.2494 0.2445 0.2372 0.2372 0.2044 0.2020 0.1808 0.1850 0.1652 0.1682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.23330796 Ewald energy TEWEN = 354562.43180705 -Hartree energ DENC = -404434.29157539 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.13555226 PAW double counting = 61664.79630337 -60043.12841282 entropy T*S EENTRO = 0.00020261 eigenvalues EBANDS = -2581.25213684 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.12431847 eV energy without entropy = -417.12452109 energy(sigma->0) = -417.12438601 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11997 total energy-change (2. order) :-0.8683919E-01 (-0.5422526E-03) number of electron 674.0000011 magnetization 0.0821302 augmentation part 200.2302648 magnetization 0.0640817 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.063924 electrons x Angstroem Tr[quadrupol] -14314.841322 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000120 eV added-field ion interaction 2.827600 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23202E-01 rms(broyden)= 0.23201E-01 rms(prec ) = 0.24578E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4730 23.4544 8.8636 2.3884 2.3884 2.5193 2.2411 2.2411 1.4314 1.4314 1.3167 1.3167 0.9467 0.9467 0.8784 0.8784 0.7217 0.7217 0.6134 0.6134 0.5291 0.5291 0.6103 0.5558 0.5558 0.1083 0.3818 0.3497 0.2756 0.2756 0.3120 0.3097 0.2931 0.2669 0.2489 0.2439 0.2372 0.2372 0.2044 0.2020 0.1808 0.1850 0.1652 0.1682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.47981844 Ewald energy TEWEN = 354562.43180705 -Hartree energ DENC = -404431.85036521 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.06672105 PAW double counting = 61668.18598236 -60046.48976516 entropy T*S EENTRO = 0.00038018 eigenvalues EBANDS = -2582.98636968 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.21115766 eV energy without entropy = -417.21153784 energy(sigma->0) = -417.21128439 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11080 total energy-change (2. order) :-0.5304387E-01 (-0.1522457E-03) number of electron 674.0000011 magnetization -0.0102593 augmentation part 200.2273376 magnetization -0.0114105 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.053783 electrons x Angstroem Tr[quadrupol] -14314.816401 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000085 eV added-field ion interaction 2.218536 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14397E-01 rms(broyden)= 0.14396E-01 rms(prec ) = 0.16331E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4883 23.4633 10.0093 2.3862 2.3862 2.4570 2.4570 2.3820 1.3147 1.3147 1.4937 1.3751 0.9434 0.9434 0.8810 0.8810 0.8324 0.8324 0.6134 0.6134 0.6019 0.6019 0.6012 0.5289 0.5289 0.4344 0.1083 0.2756 0.2756 0.3586 0.3435 0.3133 0.3032 0.2910 0.2662 0.2492 0.2422 0.2372 0.2372 0.2044 0.2020 0.1808 0.1850 0.1652 0.1682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.87078886 Ewald energy TEWEN = 354562.43180705 -Hartree energ DENC = -404431.84412351 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.01470733 PAW double counting = 61670.14064219 -60048.49060108 entropy T*S EENTRO = 0.00020019 eigenvalues EBANDS = -2582.33825588 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.26420153 eV energy without entropy = -417.26440172 energy(sigma->0) = -417.26426826 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10846 total energy-change (2. order) :-0.4426817E-01 (-0.8413401E-04) number of electron 674.0000011 magnetization -0.0167949 augmentation part 200.2279556 magnetization 0.0016748 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.045467 electrons x Angstroem Tr[quadrupol] -14314.812622 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000060 eV added-field ion interaction 1.739860 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11738E-01 rms(broyden)= 0.11737E-01 rms(prec ) = 0.14564E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5406 23.7416 10.6677 2.1785 2.1785 2.4655 2.4655 2.1256 1.5543 1.5543 0.8310 0.8310 0.7903 0.7903 0.7152 0.7152 0.6431 0.6431 0.5314 0.5314 0.5518 0.3804 0.3804 0.3583 0.1431 0.3274 0.3120 0.3120 0.2982 0.1643 0.1680 0.1804 0.1850 0.2021 0.2039 0.2776 0.2659 0.2494 0.2348 0.2348 0.2423 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.39213708 Ewald energy TEWEN = 354562.43180705 -Hartree energ DENC = -404432.04131578 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.96630139 PAW double counting = 61669.30787291 -60047.69892692 entropy T*S EENTRO = 0.00013157 eigenvalues EBANDS = -2581.61711032 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.30846970 eV energy without entropy = -417.30860128 energy(sigma->0) = -417.30851356 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10683 total energy-change (2. order) :-0.3042936E-01 (-0.3894122E-04) number of electron 674.0000011 magnetization 0.0491408 augmentation part 200.2294530 magnetization 0.0664731 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.039065 electrons x Angstroem Tr[quadrupol] -14314.822636 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000045 eV added-field ion interaction 1.378310 eV (added to PSCEN) Broyden mixing: rms(total) = 0.79464E-02 rms(broyden)= 0.79462E-02 rms(prec ) = 0.90535E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5338 23.4854 11.1667 2.1949 2.1949 2.5204 2.3735 2.3735 1.5554 1.5554 1.1003 0.8295 0.8295 0.7726 0.7726 0.6771 0.6771 0.6182 0.5298 0.5298 0.5355 0.4480 0.4197 0.3840 0.1425 0.3486 0.3268 0.3102 0.3102 0.2984 0.1643 0.1681 0.1803 0.1850 0.2021 0.2038 0.2733 0.2652 0.2493 0.2355 0.2355 0.2421 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.03060346 Ewald energy TEWEN = 354562.43180705 -Hartree energ DENC = -404432.56848853 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.93768747 PAW double counting = 61667.76632604 -60046.16566338 entropy T*S EENTRO = 0.00024214 eigenvalues EBANDS = -2580.72204662 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.33889906 eV energy without entropy = -417.33914120 energy(sigma->0) = -417.33897977 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10456 total energy-change (2. order) :-0.1855207E-01 (-0.1653428E-04) number of electron 674.0000011 magnetization 0.0613181 augmentation part 200.2288612 magnetization 0.0616770 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.034527 electrons x Angstroem Tr[quadrupol] -14314.832877 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000035 eV added-field ion interaction 1.218223 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67970E-02 rms(broyden)= 0.67968E-02 rms(prec ) = 0.77568E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5310 23.3883 11.5536 2.2026 2.2026 2.7295 2.4403 2.4403 1.5616 1.5616 1.3280 0.8395 0.8395 0.8105 0.8105 0.6523 0.6523 0.5314 0.5314 0.6095 0.6095 0.5582 0.3936 0.3936 0.1446 0.3536 0.1639 0.1681 0.1801 0.1849 0.2020 0.2039 0.3375 0.3229 0.3056 0.3056 0.2916 0.2701 0.2632 0.2493 0.2423 0.2354 0.2366 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.87052544 Ewald energy TEWEN = 354562.43180705 -Hartree energ DENC = -404433.20191942 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.92404451 PAW double counting = 61666.58446740 -60044.97299596 entropy T*S EENTRO = 0.00024206 eigenvalues EBANDS = -2579.94425553 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.35745112 eV energy without entropy = -417.35769319 energy(sigma->0) = -417.35753181 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9139 total energy-change (2. order) :-0.1184356E-01 (-0.8819378E-05) number of electron 674.0000011 magnetization 0.0373512 augmentation part 200.2280204 magnetization 0.0308147 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.029339 electrons x Angstroem Tr[quadrupol] -14314.849640 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000025 eV added-field ion interaction 0.947620 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58474E-02 rms(broyden)= 0.58472E-02 rms(prec ) = 0.73866E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5241 23.4431 11.7777 2.1986 2.1986 2.7368 2.5584 2.5584 1.5617 1.5617 1.4225 0.8442 0.8442 0.8511 0.8511 0.6640 0.6640 0.6350 0.6350 0.5295 0.5295 0.5639 0.4698 0.4230 0.3826 0.1481 0.3513 0.1636 0.1681 0.1800 0.1850 0.2019 0.2040 0.3320 0.3112 0.3112 0.3012 0.2873 0.2661 0.2575 0.2487 0.2420 0.2353 0.2365 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.59993223 Ewald energy TEWEN = 354562.43180705 -Hartree energ DENC = -404434.11639413 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.91619370 PAW double counting = 61665.15835182 -60043.54190244 entropy T*S EENTRO = 0.00022814 eigenvalues EBANDS = -2578.76814437 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.36929469 eV energy without entropy = -417.36952283 energy(sigma->0) = -417.36937073 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8287 total energy-change (2. order) :-0.5887163E-02 (-0.4552017E-05) number of electron 674.0000011 magnetization 0.0090396 augmentation part 200.2279405 magnetization 0.0049836 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.026800 electrons x Angstroem Tr[quadrupol] -14314.861705 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000021 eV added-field ion interaction 0.865614 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38490E-02 rms(broyden)= 0.38488E-02 rms(prec ) = 0.50021E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5187 23.4927 11.9203 2.2004 2.2004 2.7698 2.7698 2.5607 1.5577 1.5577 1.5117 0.8420 0.8420 0.9046 0.9046 0.7128 0.7128 0.6739 0.6739 0.5320 0.5320 0.6246 0.5448 0.4034 0.4034 0.1481 0.3660 0.1636 0.1681 0.3493 0.3299 0.3116 0.3116 0.1800 0.1849 0.2019 0.2040 0.2959 0.2801 0.2661 0.2514 0.2350 0.2465 0.2373 0.2420 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.51793066 Ewald energy TEWEN = 354562.43180705 -Hartree energ DENC = -404434.63150755 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.91148912 PAW double counting = 61664.43434434 -60042.82020947 entropy T*S EENTRO = 0.00024673 eigenvalues EBANDS = -2578.16991604 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.37518185 eV energy without entropy = -417.37542858 energy(sigma->0) = -417.37526410 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8262 total energy-change (2. order) :-0.4034173E-02 (-0.4937501E-05) number of electron 674.0000011 magnetization 0.0114445 augmentation part 200.2281430 magnetization 0.0121416 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.023898 electrons x Angstroem Tr[quadrupol] -14314.869963 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000017 eV added-field ion interaction 0.700590 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23644E-02 rms(broyden)= 0.23641E-02 rms(prec ) = 0.27694E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3825 16.8073 11.8289 3.0747 1.8595 1.8595 2.2502 2.0674 1.4280 1.1687 1.1687 0.9301 0.9301 0.7912 0.7912 0.5908 0.5908 0.5123 0.5123 0.5490 0.4519 0.3878 0.1435 0.3480 0.3480 0.3393 0.1683 0.1652 0.2024 0.1829 0.1851 0.3162 0.3060 0.2992 0.2753 0.2664 0.2301 0.2504 0.2483 0.2381 0.2381 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.35291120 Ewald energy TEWEN = 354562.43180705 -Hartree energ DENC = -404435.16103901 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.90830704 PAW double counting = 61664.23852873 -60042.63037533 entropy T*S EENTRO = 0.00024012 eigenvalues EBANDS = -2577.47022915 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.37921603 eV energy without entropy = -417.37945614 energy(sigma->0) = -417.37929607 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7786 total energy-change (2. order) :-0.1328119E-02 (-0.3192889E-05) number of electron 674.0000011 magnetization -0.0117132 augmentation part 200.2279602 magnetization -0.0126030 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.021680 electrons x Angstroem Tr[quadrupol] -14314.873555 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000014 eV added-field ion interaction 0.506179 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19263E-02 rms(broyden)= 0.19260E-02 rms(prec ) = 0.20854E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3800 16.9055 11.8866 3.3494 1.8858 1.8858 2.2889 2.0001 1.6757 1.1550 1.1550 0.9217 0.9217 0.8695 0.8695 0.5810 0.5810 0.5146 0.5146 0.5766 0.4717 0.4717 0.1439 0.3635 0.3635 0.3518 0.1683 0.1653 0.1824 0.1851 0.2026 0.3221 0.3064 0.3064 0.2964 0.2708 0.2668 0.2304 0.2495 0.2483 0.2377 0.2389 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.15850323 Ewald energy TEWEN = 354562.43180705 -Hartree energ DENC = -404435.67885671 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.91050784 PAW double counting = 61663.90323492 -60042.28818622 entropy T*S EENTRO = 0.00027909 eigenvalues EBANDS = -2576.76846665 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.38054414 eV energy without entropy = -417.38082323 energy(sigma->0) = -417.38063717 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6978 total energy-change (2. order) :-0.1020263E-02 (-0.1585920E-05) number of electron 674.0000011 magnetization -0.0147724 augmentation part 200.2278748 magnetization -0.0108985 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.020049 electrons x Angstroem Tr[quadrupol] -14314.869935 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000012 eV added-field ion interaction 0.288654 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15552E-02 rms(broyden)= 0.15549E-02 rms(prec ) = 0.17896E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3847 16.8710 11.9750 3.8004 1.9256 1.9256 2.2273 2.2273 1.7178 0.9110 0.9110 1.0800 1.0800 1.0515 1.0515 0.7089 0.6017 0.6017 0.5118 0.5118 0.5307 0.4836 0.1332 0.3854 0.3706 0.3432 0.3432 0.1683 0.1652 0.1825 0.1850 0.2018 0.3160 0.3160 0.3007 0.2966 0.2724 0.2666 0.2300 0.2486 0.2486 0.2386 0.2386 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.94097992 Ewald energy TEWEN = 354562.43180705 -Hartree energ DENC = -404436.02750644 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.91058873 PAW double counting = 61663.89168111 -60042.27888753 entropy T*S EENTRO = 0.00027676 eigenvalues EBANDS = -2576.20113733 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.38156441 eV energy without entropy = -417.38184117 energy(sigma->0) = -417.38165666 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6753 total energy-change (2. order) :-0.5105530E-03 (-0.9137603E-06) number of electron 674.0000011 magnetization -0.0187187 augmentation part 200.2278139 magnetization -0.0138560 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.017541 electrons x Angstroem Tr[quadrupol] -14314.910137 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000009 eV added-field ion interaction 0.985252 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20031E-02 rms(broyden)= 0.20028E-02 rms(prec ) = 0.27413E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3825 17.1890 11.9763 4.0626 2.2822 2.2822 1.9083 1.9083 1.7086 1.2697 1.1249 1.1249 0.9137 0.9137 0.9388 0.8052 0.5918 0.5918 0.5232 0.5232 0.5324 0.4878 0.4275 0.1132 0.3847 0.3459 0.3459 0.3418 0.1682 0.1652 0.1825 0.1849 0.2016 0.3147 0.3087 0.2973 0.2784 0.2295 0.2387 0.2387 0.2484 0.2446 0.2627 0.2668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.63758055 Ewald energy TEWEN = 354562.43180705 -Hartree energ DENC = -404436.27796041 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.91101529 PAW double counting = 61664.00679503 -60042.39586176 entropy T*S EENTRO = 0.00026841 eigenvalues EBANDS = -2576.64635245 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.38207496 eV energy without entropy = -417.38234338 energy(sigma->0) = -417.38216443 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5730 total energy-change (2. order) :-0.2765269E-03 (-0.4902603E-06) number of electron 674.0000011 magnetization -0.0150648 augmentation part 200.2278341 magnetization -0.0094618 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.016010 electrons x Angstroem Tr[quadrupol] -14314.926328 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000007 eV added-field ion interaction 1.185889 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16700E-02 rms(broyden)= 0.16697E-02 rms(prec ) = 0.22628E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3745 17.2606 12.0253 4.1919 1.8749 1.8749 2.2794 2.2794 1.6543 1.4139 1.1369 1.1369 0.9118 0.9118 1.0272 0.9113 0.5979 0.5979 0.5183 0.5183 0.5591 0.5591 0.4986 0.1178 0.4048 0.3818 0.3489 0.1649 0.1682 0.1820 0.1849 0.2020 0.3322 0.3245 0.3162 0.3079 0.2969 0.2282 0.2385 0.2385 0.2471 0.2471 0.2764 0.2622 0.2667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.83821873 Ewald energy TEWEN = 354562.43180705 -Hartree energ DENC = -404436.43169575 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.91133220 PAW double counting = 61664.02395345 -60042.41429579 entropy T*S EENTRO = 0.00027181 eigenvalues EBANDS = -2576.69257650 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.38235149 eV energy without entropy = -417.38262330 energy(sigma->0) = -417.38244209 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4666 total energy-change (2. order) :-0.8000730E-04 (-0.2104403E-06) number of electron 674.0000011 magnetization -0.0075583 augmentation part 200.2278003 magnetization -0.0029091 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.015686 electrons x Angstroem Tr[quadrupol] -14314.935630 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000007 eV added-field ion interaction 1.302269 eV (added to PSCEN) Broyden mixing: rms(total) = 0.93208E-03 rms(broyden)= 0.93155E-03 rms(prec ) = 0.10156E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2453 12.1324 10.9130 3.7319 2.2420 2.2420 1.7624 1.3438 1.3438 0.9398 0.9398 1.0935 0.8383 0.8383 0.8075 0.6380 0.6380 0.5323 0.5323 0.0515 0.5563 0.4689 0.4689 0.4066 0.3599 0.1648 0.1680 0.1836 0.1845 0.3396 0.3187 0.3028 0.3028 0.2307 0.2367 0.2367 0.2798 0.2474 0.2587 0.2675 0.2675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.95459994 Ewald energy TEWEN = 354562.43180705 -Hartree energ DENC = -404436.52306172 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.91167025 PAW double counting = 61664.03326560 -60042.42398247 entropy T*S EENTRO = 0.00027814 eigenvalues EBANDS = -2576.71764160 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.38243149 eV energy without entropy = -417.38270963 energy(sigma->0) = -417.38252421 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6082 total energy-change (2. order) : 0.2841785E-04 (-0.2899158E-06) number of electron 674.0000011 magnetization -0.0100668 augmentation part 200.2276846 magnetization -0.0068246 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.015707 electrons x Angstroem Tr[quadrupol] -14314.939145 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000007 eV added-field ion interaction 1.304010 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10931E-02 rms(broyden)= 0.10926E-02 rms(prec ) = 0.14060E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2366 12.1324 11.0322 3.7953 2.2663 2.0739 2.0739 1.3901 1.3901 0.9742 0.9742 1.0780 0.8295 0.8295 0.7699 0.7699 0.5293 0.5293 0.6358 0.0355 0.5624 0.5547 0.4255 0.4255 0.3712 0.1649 0.1680 0.3408 0.1847 0.1833 0.3216 0.3013 0.3013 0.2256 0.2365 0.2365 0.2733 0.2733 0.2473 0.2610 0.2610 0.2718 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.95634059 Ewald energy TEWEN = 354562.43180705 -Hartree energ DENC = -404436.69866598 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.91248189 PAW double counting = 61664.06776259 -60042.45877835 entropy T*S EENTRO = 0.00027710 eigenvalues EBANDS = -2576.54426128 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.38240308 eV energy without entropy = -417.38268017 energy(sigma->0) = -417.38249544 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3109 total energy-change (2. order) :-0.8719419E-04 (-0.2823233E-07) number of electron 674.0000011 magnetization -0.0063525 augmentation part 200.2277500 magnetization -0.0027307 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.015831 electrons x Angstroem Tr[quadrupol] -14314.936198 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000007 eV added-field ion interaction 1.314301 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78201E-03 rms(broyden)= 0.78142E-03 rms(prec ) = 0.92745E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2365 11.7486 11.7486 3.8102 2.3510 2.1601 2.1601 1.3614 1.3614 0.9676 0.9676 1.0625 0.8870 0.8870 0.7870 0.7870 0.6703 0.5340 0.5340 0.5646 0.5646 0.0406 0.5159 0.4249 0.4249 0.3775 0.3508 0.1649 0.1680 0.1832 0.1845 0.2049 0.3261 0.3054 0.2999 0.2360 0.2360 0.2793 0.2479 0.2527 0.2674 0.2674 0.2607 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.96663123 Ewald energy TEWEN = 354562.43180705 -Hartree energ DENC = -404436.64110907 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.91213190 PAW double counting = 61664.02382042 -60042.41453560 entropy T*S EENTRO = 0.00027735 eigenvalues EBANDS = -2576.61214686 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.38249027 eV energy without entropy = -417.38276762 energy(sigma->0) = -417.38258272 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2540 total energy-change (2. order) :-0.4571246E-04 (-0.5706056E-08) number of electron 674.0000011 magnetization -0.0029626 augmentation part 200.2277323 magnetization -0.0003684 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.015778 electrons x Angstroem Tr[quadrupol] -14314.934621 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000007 eV added-field ion interaction 1.309919 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53109E-03 rms(broyden)= 0.53024E-03 rms(prec ) = 0.60780E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2380 11.7755 11.7755 3.7999 2.4992 2.2862 2.2862 1.3677 1.3677 0.9863 0.9863 1.0768 1.0768 0.8222 0.8222 0.8147 0.8147 0.5353 0.5353 0.5998 0.5998 0.5617 0.0432 0.4377 0.4377 0.3821 0.3598 0.3442 0.1649 0.1680 0.1862 0.1832 0.1832 0.3152 0.3027 0.2992 0.2355 0.2355 0.2784 0.2673 0.2673 0.2592 0.2475 0.2477 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.96224986 Ewald energy TEWEN = 354562.43180705 -Hartree energ DENC = -404436.66782608 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.91223588 PAW double counting = 61664.01649861 -60042.40695297 entropy T*S EENTRO = 0.00027280 eigenvalues EBANDS = -2576.58145446 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.38253598 eV energy without entropy = -417.38280879 energy(sigma->0) = -417.38262692 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3745 total energy-change (2. order) :-0.8495523E-04 (-0.5676324E-07) number of electron 674.0000011 magnetization 0.0008048 augmentation part 200.2277065 magnetization 0.0023999 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.015931 electrons x Angstroem Tr[quadrupol] -14314.929766 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000007 eV added-field ion interaction 1.275041 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40931E-03 rms(broyden)= 0.40821E-03 rms(prec ) = 0.50348E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2368 11.8312 11.8312 3.8246 2.5400 2.2978 2.2978 1.5500 1.5500 1.3310 0.9585 0.9585 1.0633 0.8037 0.8037 0.7941 0.7445 0.7445 0.5364 0.5364 0.6002 0.0431 0.5533 0.4957 0.4498 0.4248 0.3710 0.1647 0.1679 0.1777 0.1856 0.1833 0.3449 0.3168 0.3066 0.3066 0.2354 0.2354 0.2892 0.2809 0.2627 0.2627 0.2683 0.2478 0.2478 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.92737169 Ewald energy TEWEN = 354562.43180705 -Hartree energ DENC = -404436.69751451 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.91229883 PAW double counting = 61663.97507202 -60042.36516519 entropy T*S EENTRO = 0.00027263 eigenvalues EBANDS = -2576.51739678 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.38262094 eV energy without entropy = -417.38289357 energy(sigma->0) = -417.38271182 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3698 total energy-change (2. order) :-0.8424759E-04 (-0.5742945E-07) number of electron 674.0000011 magnetization 0.0000240 augmentation part 200.2276406 magnetization 0.0006027 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.016020 electrons x Angstroem Tr[quadrupol] -14314.924889 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000008 eV added-field ion interaction 1.234422 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29707E-03 rms(broyden)= 0.29554E-03 rms(prec ) = 0.38762E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0797 12.1082 3.6867 3.2065 2.7588 2.7588 1.6800 1.6800 1.5174 0.7374 0.7374 0.9511 0.9511 0.8229 0.7658 0.7658 0.6699 0.0311 0.5352 0.5352 0.5639 0.4298 0.4298 0.4334 0.3842 0.3626 0.1646 0.1678 0.1798 0.1852 0.3262 0.3133 0.3007 0.2352 0.2352 0.2792 0.2792 0.2693 0.2546 0.2501 0.2457 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.88675214 Ewald energy TEWEN = 354562.43180705 -Hartree energ DENC = -404436.72851137 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.91241150 PAW double counting = 61663.96420935 -60042.35405805 entropy T*S EENTRO = 0.00027153 eigenvalues EBANDS = -2576.44622065 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.38270519 eV energy without entropy = -417.38297671 energy(sigma->0) = -417.38279570 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2943 total energy-change (2. order) :-0.1170824E-03 (-0.2747455E-07) number of electron 674.0000011 magnetization -0.0026736 augmentation part 200.2276304 magnetization -0.0021062 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.016150 electrons x Angstroem Tr[quadrupol] -14314.919192 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000008 eV added-field ion interaction 1.196227 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20480E-03 rms(broyden)= 0.20258E-03 rms(prec ) = 0.22110E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0839 12.3096 3.4768 3.4768 2.8866 2.8866 1.7426 1.7426 1.6072 1.0363 1.0363 0.7373 0.7373 0.8201 0.7209 0.7209 0.0301 0.6776 0.5350 0.5350 0.5584 0.5584 0.4304 0.4304 0.4080 0.3697 0.1645 0.1757 0.1677 0.1846 0.3311 0.3148 0.3054 0.2917 0.2326 0.2337 0.2772 0.2683 0.2683 0.2461 0.2523 0.2558 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.84855675 Ewald energy TEWEN = 354562.43180705 -Hartree energ DENC = -404436.71371856 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.91225388 PAW double counting = 61663.94451802 -60042.33429266 entropy T*S EENTRO = 0.00027141 eigenvalues EBANDS = -2576.42285148 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.38282227 eV energy without entropy = -417.38309368 energy(sigma->0) = -417.38291274 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3060 total energy-change (2. order) :-0.9647952E-04 (-0.3165910E-07) number of electron 674.0000011 magnetization -0.0024674 augmentation part 200.2276403 magnetization -0.0014390 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.016188 electrons x Angstroem Tr[quadrupol] -14314.914216 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000008 eV added-field ion interaction 1.150753 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23212E-03 rms(broyden)= 0.23017E-03 rms(prec ) = 0.24952E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0823 12.3074 3.5229 3.5229 3.0206 3.0206 1.7470 1.7470 1.6802 1.0766 1.0766 0.7323 0.7323 0.8199 0.7375 0.6783 0.6783 0.6688 0.0301 0.5380 0.5380 0.5535 0.4567 0.4567 0.4394 0.3979 0.3719 0.1644 0.1676 0.1781 0.1847 0.1945 0.3300 0.3115 0.3057 0.2940 0.2762 0.2690 0.2577 0.2402 0.2402 0.2428 0.2477 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.80308291 Ewald energy TEWEN = 354562.43180705 -Hartree energ DENC = -404436.71415628 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.91214093 PAW double counting = 61663.91272618 -60042.30251044 entropy T*S EENTRO = 0.00027147 eigenvalues EBANDS = -2576.37691389 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.38291875 eV energy without entropy = -417.38319022 energy(sigma->0) = -417.38300924 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) :-0.7818760E-04 (-0.3801983E-07) number of electron 674.0000011 magnetization -0.0015964 augmentation part 200.2276325 magnetization -0.0007427 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.016336 electrons x Angstroem Tr[quadrupol] -14314.907011 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000008 eV added-field ion interaction 1.063766 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18105E-03 rms(broyden)= 0.17855E-03 rms(prec ) = 0.18627E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1171 12.3066 4.4338 4.4338 2.7026 2.7026 2.2075 1.7162 1.7162 1.2611 0.7276 0.7276 0.9979 0.9979 0.8088 0.7651 0.7651 0.0311 0.6691 0.5342 0.5342 0.5506 0.5506 0.4331 0.4331 0.4263 0.3728 0.3617 0.1644 0.1676 0.1745 0.1808 0.1849 0.3264 0.3098 0.3050 0.2826 0.2763 0.2686 0.2384 0.2420 0.2420 0.2554 0.2487 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.71609576 Ewald energy TEWEN = 354562.43180705 -Hartree energ DENC = -404436.72113987 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.91209289 PAW double counting = 61663.91047195 -60042.30033422 entropy T*S EENTRO = 0.00027087 eigenvalues EBANDS = -2576.28289467 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.38299694 eV energy without entropy = -417.38326780 energy(sigma->0) = -417.38308722 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3674 total energy-change (2. order) :-0.8771193E-04 (-0.6990577E-07) number of electron 674.0000011 magnetization -0.0010241 augmentation part 200.2276186 magnetization -0.0005367 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.016425 electrons x Angstroem Tr[quadrupol] -14314.896390 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000008 eV added-field ion interaction 0.922589 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12255E-03 rms(broyden)= 0.11881E-03 rms(prec ) = 0.12980E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1435 12.3027 5.1165 5.1165 3.0578 2.4099 2.4099 1.7317 1.7317 1.4167 0.7307 0.7307 1.0050 1.0050 0.8358 0.7654 0.7654 0.6729 0.0336 0.5214 0.5214 0.5904 0.5145 0.5145 0.4471 0.4471 0.3844 0.3680 0.1644 0.1677 0.1743 0.1766 0.1855 0.3264 0.3014 0.3014 0.3060 0.2945 0.2759 0.2708 0.2361 0.2361 0.2557 0.2502 0.2443 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.57491852 Ewald energy TEWEN = 354562.43180705 -Hartree energ DENC = -404436.73017729 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.91205453 PAW double counting = 61663.90937441 -60042.29935101 entropy T*S EENTRO = 0.00027121 eigenvalues EBANDS = -2576.13261539 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.38308465 eV energy without entropy = -417.38335586 energy(sigma->0) = -417.38317505 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3245 total energy-change (2. order) :-0.4367602E-04 (-0.4360700E-07) number of electron 674.0000011 magnetization 0.0002385 augmentation part 200.2276195 magnetization 0.0005330 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.016691 electrons x Angstroem Tr[quadrupol] -14314.869484 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000008 eV added-field ion interaction 0.439503 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13131E-03 rms(broyden)= 0.12783E-03 rms(prec ) = 0.17471E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1362 11.5239 5.3824 4.6599 3.0876 2.0427 1.8340 1.6065 1.2410 1.2410 0.8893 0.8893 0.9251 0.7106 0.7106 0.7369 0.6245 0.6245 0.6181 0.0417 0.4306 0.4306 0.4254 0.3964 0.3724 0.3599 0.1645 0.1676 0.1749 0.1772 0.2027 0.3239 0.2949 0.2949 0.2902 0.2973 0.2715 0.2359 0.2536 0.2455 0.2479 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.09183234 Ewald energy TEWEN = 354562.43180705 -Hartree energ DENC = -404436.72639959 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.91202167 PAW double counting = 61663.92402502 -60042.31411088 entropy T*S EENTRO = 0.00027178 eigenvalues EBANDS = -2575.65320902 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.38312832 eV energy without entropy = -417.38340011 energy(sigma->0) = -417.38321892 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2686 total energy-change (2. order) :-0.1613946E-04 (-0.1621318E-07) number of electron 674.0000011 magnetization 0.0000336 augmentation part 200.2276016 magnetization 0.0000421 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.016658 electrons x Angstroem Tr[quadrupol] -14314.856328 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000008 eV added-field ion interaction 0.190133 eV (added to PSCEN) Broyden mixing: rms(total) = 0.88870E-04 rms(broyden)= 0.83637E-04 rms(prec ) = 0.11085E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1367 11.7394 5.5352 4.6436 3.0768 2.1343 1.8592 1.6075 1.2702 1.2702 0.9730 0.8940 0.8940 0.8023 0.8023 0.7348 0.6463 0.6463 0.6284 0.0297 0.4684 0.4684 0.4071 0.3896 0.3718 0.3322 0.3322 0.3404 0.1645 0.1677 0.2022 0.1776 0.1755 0.3164 0.2879 0.2879 0.2379 0.2702 0.2633 0.2595 0.2451 0.2502 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.84246217 Ewald energy TEWEN = 354562.43180705 -Hartree energ DENC = -404436.72395058 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.91202625 PAW double counting = 61663.93701552 -60042.32708259 entropy T*S EENTRO = 0.00027033 eigenvalues EBANDS = -2575.40632592 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.38314446 eV energy without entropy = -417.38341480 energy(sigma->0) = -417.38323457 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2457 total energy-change (2. order) :-0.1334588E-04 (-0.1057234E-07) number of electron 674.0000011 magnetization -0.0000930 augmentation part 200.2276045 magnetization -0.0000595 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.016564 electrons x Angstroem Tr[quadrupol] -14314.853399 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000008 eV added-field ion interaction 0.139633 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14585E-03 rms(broyden)= 0.14272E-03 rms(prec ) = 0.20801E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1430 11.7410 5.8252 4.6201 3.0851 2.3208 1.8929 1.7638 1.2707 1.2707 1.1125 0.8991 0.8991 0.7950 0.7950 0.7907 0.0213 0.7342 0.6238 0.6238 0.6305 0.4051 0.4051 0.4597 0.4041 0.3729 0.1645 0.1676 0.1704 0.1773 0.2057 0.2057 0.3529 0.3365 0.3212 0.3045 0.2895 0.2786 0.2724 0.2583 0.2436 0.2453 0.2514 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.79196300 Ewald energy TEWEN = 354562.43180705 -Hartree energ DENC = -404436.72168163 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.91201274 PAW double counting = 61663.93359474 -60042.32367309 entropy T*S EENTRO = 0.00027041 eigenvalues EBANDS = -2575.35808435 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.38315781 eV energy without entropy = -417.38342822 energy(sigma->0) = -417.38324794 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 73) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2312 total energy-change (2. order) :-0.6621834E-05 (-0.6493302E-08) number of electron 674.0000011 magnetization -0.0000930 augmentation part 200.2276045 magnetization -0.0000595 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 0.016531 electrons x Angstroem Tr[quadrupol] -14314.850764 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000008 eV added-field ion interaction 0.090037 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.74236688 Ewald energy TEWEN = 354562.43180705 -Hartree energ DENC = -404436.72238987 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.91201469 PAW double counting = 61663.93235350 -60042.32243010 entropy T*S EENTRO = 0.00027049 eigenvalues EBANDS = -2575.30779039 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.38316443 eV energy without entropy = -417.38343492 energy(sigma->0) = -417.38325460 -------------------------------------------------------------------------------------------------------- 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 -73.9209 2 -73.9103 3 -73.9184 4 -73.9315 5 -73.9181 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0.00000 409 5.3108 0.00000 410 5.3412 0.00000 411 5.3483 0.00000 412 5.3917 0.00000 413 5.5787 0.00000 414 5.7006 0.00000 415 5.7352 0.00000 416 5.7737 0.00000 417 5.8291 0.00000 418 5.8537 0.00000 419 5.8871 0.00000 420 5.8977 0.00000 421 6.0736 0.00000 422 6.1666 0.00000 423 6.2382 0.00000 424 6.3213 0.00000 425 6.3617 0.00000 426 6.3896 0.00000 427 6.3917 0.00000 428 6.4173 0.00000 429 6.4998 0.00000 430 6.5717 0.00000 431 6.7406 0.00000 432 6.7728 0.00000 433 6.8348 0.00000 434 6.8586 0.00000 435 6.8899 0.00000 436 7.0045 0.00000 437 7.0416 0.00000 438 7.0674 0.00000 439 7.1045 0.00000 440 7.1215 0.00000 441 7.2210 0.00000 442 7.2631 0.00000 443 7.3324 0.00000 444 7.3642 0.00000 445 7.3942 0.00000 446 7.4101 0.00000 447 7.4534 0.00000 448 7.4945 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -23.4052 1.00000 2 -21.1323 1.00000 3 -20.7884 1.00000 4 -20.5721 1.00000 5 -12.3931 1.00000 6 -9.6360 1.00000 7 -9.5952 1.00000 8 -8.9459 1.00000 9 -8.9164 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!!! | | 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) -37.73932 E6 (eV) : -19.9575 E8 (eV) : -17.7818 % E8 : 47.12 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 390006.24741389625.71849************ -269.12467 -227.23796 -4.20790 Hartree400276.22220399959.83242************ -194.83429 -186.17891 22.70624 E(xc) -2991.36769 -2991.43287 -3009.43081 -0.29183 -0.20303 -0.10838 Local ************************808721.13310 448.68318 415.63599 -22.33363 n-local 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-.180E+02 -.182E-04 -.149E-04 0.102E-02 ----------------------------------------------------------------------------------------------- -.392E+02 -.923E+01 0.163E+02 -.426E-12 0.242E-12 0.409E-11 0.392E+02 0.923E+01 -.160E+02 0.149E-03 -.113E-03 -.234E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 10.99574 6.36412 0.02630 0.004187 0.003087 -0.010168 9.61266 8.76603 0.02031 0.006249 -0.001545 0.003651 8.22745 6.36601 0.03237 0.002316 -0.002202 -0.010648 6.83982 8.76470 0.03841 0.003339 0.002122 -0.003205 12.37993 3.96331 0.02733 0.003488 -0.000901 -0.015184 10.99873 1.56059 0.03500 -0.004595 0.002772 -0.010638 9.61261 3.96443 0.03177 0.002416 -0.002939 -0.008279 2.68222 1.56173 0.01938 -0.001085 0.002211 -0.003940 15.15618 8.76525 0.04322 -0.000709 0.000001 -0.007660 13.76699 6.36688 0.02495 0.004002 0.000041 -0.008915 12.38163 8.76546 0.02816 0.000561 0.001264 -0.001691 5.45562 6.36541 0.03094 -0.002543 0.001423 -0.019072 8.22603 1.56250 0.03177 0.003105 -0.001323 -0.006233 6.84304 3.96285 0.03319 -0.000602 0.002025 -0.020044 5.45437 1.56124 0.02785 0.006793 0.002430 -0.010432 4.06832 3.96274 0.02248 0.000036 0.003610 -0.024890 12.38113 7.16036 2.32070 0.004135 -0.007352 0.001510 10.99330 4.75649 2.32784 0.018505 -0.012249 -0.012484 9.61168 7.16274 2.32246 0.000013 -0.006066 -0.005750 13.76525 4.75885 2.30785 0.002644 -0.011951 -0.006214 10.99665 9.55868 2.32604 0.004417 0.003330 0.002635 4.06716 2.35525 2.31358 -0.009670 0.003346 -0.015010 8.22878 9.55867 2.32207 -0.005716 0.013113 -0.012284 12.38033 2.35017 2.32088 0.007482 0.005133 0.007842 8.22673 4.75931 2.32809 -0.010726 -0.001908 -0.013756 6.83767 7.15718 2.33310 -0.006861 -0.002002 -0.013001 5.45394 4.75669 2.31566 -0.012964 -0.009209 -0.007927 15.15639 7.15743 2.32958 0.000262 -0.008522 -0.000960 9.61368 2.35265 2.32809 0.001545 -0.005545 0.001645 13.76742 9.55873 2.33095 0.002459 -0.009839 0.004385 6.84225 2.35579 2.32596 -0.014142 0.001083 -0.004857 16.54161 9.54680 2.34629 -0.004056 -0.008294 0.002955 5.45570 3.14208 4.56717 -0.005031 0.001314 0.017057 4.05948 5.54467 4.55556 0.009740 0.000058 0.043785 2.66266 3.14268 4.55837 0.019099 0.004660 0.018598 12.37307 5.54634 4.57049 0.013297 -0.006182 0.003844 6.84322 0.75322 4.58804 0.000203 -0.006932 0.011738 10.99596 7.95186 4.58358 -0.007747 -0.009812 0.014066 4.06506 0.75266 4.58190 -0.003291 -0.005782 -0.000138 13.76716 7.95934 4.58173 -0.000718 -0.016842 0.015275 9.61286 5.54681 4.58329 -0.018018 -0.004968 -0.000154 8.23907 3.14620 4.58503 -0.025106 0.004746 0.000886 6.83541 5.54410 4.57444 -0.010042 0.013288 0.050495 10.99008 3.14356 4.59189 0.003560 -0.004890 0.010001 8.22455 7.96028 4.57859 -0.001953 -0.024202 0.020802 1.28957 0.74373 4.58941 -0.012320 0.005659 0.005600 5.45281 7.93414 4.61948 0.000165 -0.036191 0.039409 9.61360 0.74619 4.59603 -0.007874 -0.016071 0.014150 6.84787 3.91462 6.86093 0.003325 0.015986 0.035212 5.44910 1.53132 6.88639 0.004755 0.015231 -0.039870 4.03545 3.90691 6.81141 0.028281 -0.005537 0.017218 8.22642 1.53749 6.90156 -0.021471 -0.002304 -0.018208 5.44739 6.31853 6.88422 -0.030763 -0.021196 0.076380 15.14322 8.74656 6.90265 0.002311 -0.015262 -0.029744 13.73929 6.34805 6.83775 0.012676 -0.023483 0.010501 12.37505 8.74810 6.88940 0.003747 -0.011410 -0.020054 2.66778 1.53041 6.88285 0.007489 0.013630 -0.024733 12.36522 3.94040 6.88288 0.002893 -0.009887 -0.039550 10.99024 1.54092 6.89929 -0.011131 -0.006040 -0.017978 9.60940 3.93934 6.91682 -0.028086 -0.001136 -0.022291 9.60907 8.74493 6.88740 -0.021773 -0.019637 -0.031531 8.23434 6.35144 6.84853 -0.038884 -0.069855 0.074913 6.83959 8.74880 6.90109 -0.001465 -0.034449 -0.038984 10.98865 6.34525 6.88943 0.003335 -0.012606 -0.046969 8.43567 3.36991 9.50985 0.342358 -0.691895 0.617037 8.11141 5.34561 8.91216 -0.109480 -0.196895 0.412729 5.48163 4.87624 9.62436 -0.004683 0.104834 0.143890 4.82412 6.28585 9.62829 -0.090974 0.294410 0.272779 8.02037 5.62756 9.88779 0.275759 0.546912 0.167051 4.87098 5.47049 9.10744 0.024704 0.017410 -0.161145 8.57417 3.29167 10.51049 -0.566054 0.364526 -1.018436 6.31504 4.35356 11.10080 -0.711957 -0.533955 -0.162098 7.75193 4.58745 11.10637 0.966842 0.429607 -0.192910 ----------------------------------------------------------------------------------- total drift: -0.000451 -0.000235 -0.003980 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.1224838563 eV energy without entropy= -455.1227543497 energy(sigma->0) = -455.12257402 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.375 0.214 7.202 7.791 2 0.375 0.214 7.203 7.791 3 0.375 0.214 7.202 7.791 4 0.375 0.215 7.201 7.791 5 0.375 0.214 7.203 7.792 6 0.376 0.214 7.203 7.793 7 0.375 0.214 7.203 7.792 8 0.374 0.213 7.203 7.791 9 0.376 0.215 7.201 7.792 10 0.374 0.213 7.203 7.791 11 0.375 0.214 7.202 7.791 12 0.375 0.213 7.203 7.792 13 0.376 0.214 7.202 7.791 14 0.375 0.214 7.202 7.791 15 0.375 0.214 7.202 7.791 16 0.375 0.213 7.203 7.791 17 0.365 0.273 7.197 7.835 18 0.366 0.273 7.196 7.835 19 0.365 0.272 7.199 7.836 20 0.365 0.274 7.198 7.838 21 0.365 0.273 7.197 7.836 22 0.365 0.273 7.198 7.836 23 0.365 0.273 7.198 7.837 24 0.366 0.273 7.196 7.835 25 0.365 0.273 7.198 7.837 26 0.365 0.273 7.198 7.836 27 0.366 0.275 7.197 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 7.197 7.836 33 0.366 0.274 7.197 7.838 34 0.366 0.274 7.199 7.840 35 0.367 0.275 7.196 7.838 36 0.366 0.274 7.198 7.837 37 0.365 0.272 7.197 7.835 38 0.364 0.271 7.198 7.834 39 0.365 0.272 7.198 7.834 40 0.366 0.273 7.197 7.836 41 0.365 0.272 7.199 7.837 42 0.366 0.272 7.199 7.837 43 0.366 0.274 7.197 7.837 44 0.365 0.273 7.199 7.837 45 0.365 0.272 7.201 7.838 46 0.365 0.273 7.197 7.836 47 0.365 0.274 7.189 7.829 48 0.365 0.273 7.198 7.836 49 0.376 0.217 7.216 7.809 50 0.375 0.214 7.203 7.792 51 0.372 0.214 7.213 7.799 52 0.376 0.216 7.201 7.794 53 0.355 0.220 7.192 7.767 54 0.374 0.211 7.208 7.793 55 0.375 0.214 7.210 7.799 56 0.376 0.215 7.201 7.792 57 0.376 0.215 7.201 7.792 58 0.375 0.214 7.204 7.792 59 0.375 0.215 7.201 7.791 60 0.376 0.216 7.207 7.799 61 0.376 0.215 7.202 7.792 62 0.380 0.223 7.212 7.815 63 0.373 0.211 7.207 7.791 64 0.375 0.215 7.202 7.792 65 1.122 0.595 0.326 2.043 66 1.104 0.632 0.315 2.052 67 1.135 0.670 0.340 2.145 68 1.184 0.634 0.358 2.176 69 0.149 0.636 0.000 0.786 70 0.147 0.641 0.000 0.788 71 0.152 0.628 0.000 0.780 72 0.153 0.630 0.000 0.783 73 0.519 0.672 0.103 1.295 -------------------------------------------------- tot 29.35 21.35 462.28 512.97 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): 6152.152 User time (sec): 4846.625 System time (sec): 1305.527 Elapsed time (sec): 6164.531 Maximum memory used (kb): 218264. Average memory used (kb): N/A Minor page faults: 630344 Major page faults: 7 Voluntary context switches: 3225