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 2024.09.18 16:52:43 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 0.658 0.661 0.002- 3 2.77 10 2.77 7 2.77 5 2.77 11 2.77 2 2.77 17 2.80 19 2.80 18 2.80 2 0.408 0.911 0.002- 15 2.77 11 2.77 4 2.77 8 2.77 3 2.77 1 2.77 23 2.79 19 2.79 21 2.80 3 0.408 0.661 0.002- 1 2.77 2 2.77 14 2.77 12 2.77 7 2.77 4 2.77 19 2.79 25 2.80 26 2.80 4 0.158 0.911 0.002- 8 2.77 2 2.77 6 2.77 9 2.77 12 2.77 3 2.77 23 2.79 32 2.79 26 2.80 5 0.908 0.411 0.002- 7 2.77 6 2.77 8 2.77 1 2.77 16 2.77 10 2.77 24 2.79 18 2.79 20 2.80 6 0.908 0.161 0.002- 5 2.77 7 2.77 8 2.77 13 2.77 9 2.77 4 2.77 24 2.79 29 2.80 32 2.80 7 0.658 0.411 0.002- 5 2.77 6 2.77 1 2.77 13 2.77 14 2.77 3 2.77 18 2.79 29 2.80 25 2.80 8 0.158 0.161 0.002- 16 2.77 4 2.77 6 2.77 5 2.77 2 2.77 15 2.77 24 2.79 23 2.79 22 2.80 9 0.908 0.911 0.002- 13 2.77 6 2.77 4 2.77 11 2.77 12 2.77 10 2.77 30 2.79 32 2.79 28 2.80 10 0.908 0.661 0.002- 1 2.77 11 2.77 5 2.77 16 2.77 9 2.77 12 2.77 17 2.79 20 2.79 28 2.80 11 0.658 0.911 0.002- 2 2.77 15 2.77 10 2.77 1 2.77 9 2.77 13 2.77 30 2.79 17 2.79 21 2.79 12 0.158 0.661 0.002- 3 2.77 4 2.77 9 2.77 14 2.77 10 2.77 16 2.77 28 2.80 26 2.80 27 2.80 13 0.658 0.161 0.002- 9 2.77 6 2.77 14 2.77 7 2.77 11 2.77 15 2.77 29 2.79 30 2.80 31 2.80 14 0.408 0.411 0.002- 13 2.77 3 2.77 7 2.77 15 2.77 12 2.77 16 2.77 31 2.79 25 2.79 27 2.80 15 0.408 0.161 0.002- 2 2.77 16 2.77 11 2.77 8 2.77 14 2.77 13 2.77 22 2.79 31 2.79 21 2.80 16 0.158 0.411 0.002- 8 2.77 15 2.77 5 2.77 10 2.77 14 2.77 12 2.77 20 2.79 22 2.79 27 2.80 17 0.741 0.744 0.081- 40 2.76 38 2.76 36 2.76 30 2.77 21 2.77 19 2.77 18 2.77 20 2.77 28 2.77 10 2.79 11 2.79 1 2.80 18 0.741 0.494 0.081- 36 2.75 41 2.76 44 2.77 29 2.77 24 2.77 17 2.77 19 2.78 20 2.78 25 2.78 7 2.79 5 2.79 1 2.80 19 0.491 0.744 0.081- 38 2.76 45 2.76 23 2.77 21 2.77 41 2.77 17 2.77 25 2.77 26 2.77 18 2.78 3 2.79 2 2.79 1 2.80 20 0.992 0.494 0.081- 36 2.76 35 2.76 34 2.76 28 2.77 27 2.77 22 2.77 17 2.77 24 2.77 18 2.78 16 2.79 10 2.79 5 2.80 21 0.491 0.994 0.081- 39 2.76 37 2.76 38 2.77 19 2.77 23 2.77 30 2.77 22 2.77 17 2.77 31 2.77 11 2.79 15 2.80 2 2.80 22 0.242 0.244 0.081- 35 2.76 39 2.76 31 2.77 33 2.77 27 2.77 21 2.77 20 2.77 23 2.77 24 2.77 15 2.79 16 2.79 8 2.80 23 0.241 0.994 0.081- 39 2.76 46 2.76 45 2.77 19 2.77 21 2.77 24 2.77 32 2.77 22 2.77 26 2.78 4 2.79 2 2.79 8 2.79 24 0.992 0.244 0.081- 35 2.76 46 2.76 44 2.77 23 2.77 18 2.77 22 2.77 29 2.77 20 2.77 32 2.78 8 2.79 6 2.79 5 2.79 25 0.491 0.494 0.081- 41 2.76 42 2.76 26 2.77 27 2.77 31 2.77 19 2.77 29 2.78 18 2.78 43 2.78 14 2.79 3 2.80 7 2.80 26 0.241 0.744 0.081- 45 2.76 28 2.77 27 2.77 25 2.77 32 2.77 47 2.77 43 2.77 19 2.77 23 2.78 12 2.80 3 2.80 4 2.80 27 0.241 0.494 0.081- 34 2.76 26 2.77 28 2.77 33 2.77 25 2.77 20 2.77 43 2.77 22 2.77 31 2.77 14 2.80 16 2.80 12 2.80 28 0.992 0.744 0.081- 40 2.76 34 2.76 26 2.77 27 2.77 20 2.77 32 2.77 47 2.77 17 2.77 30 2.78 12 2.80 10 2.80 9 2.80 29 0.741 0.244 0.081- 48 2.76 44 2.76 42 2.76 18 2.77 31 2.77 24 2.77 30 2.77 25 2.78 32 2.78 13 2.79 7 2.80 6 2.80 30 0.741 0.994 0.081- 48 2.76 37 2.76 40 2.76 17 2.77 21 2.77 32 2.77 29 2.77 31 2.77 28 2.78 9 2.79 11 2.79 13 2.80 31 0.491 0.244 0.081- 37 2.76 33 2.76 42 2.76 22 2.77 27 2.77 21 2.77 25 2.77 29 2.77 30 2.77 15 2.79 14 2.79 13 2.80 32 0.992 0.993 0.081- 46 2.75 48 2.76 26 2.77 28 2.77 23 2.77 30 2.77 24 2.78 29 2.78 47 2.79 9 2.79 4 2.79 6 2.80 33 0.325 0.327 0.159- 31 2.76 27 2.77 22 2.77 43 2.77 42 2.77 37 2.77 34 2.77 39 2.78 51 2.78 35 2.78 49 2.80 50 2.80 34 0.075 0.577 0.159- 27 2.76 47 2.76 20 2.76 28 2.76 43 2.77 33 2.77 35 2.77 40 2.77 36 2.78 55 2.79 51 2.80 53 2.82 35 0.075 0.327 0.158- 24 2.76 22 2.76 20 2.76 36 2.77 39 2.77 34 2.77 51 2.77 44 2.77 46 2.77 33 2.78 58 2.80 57 2.81 36 0.825 0.576 0.158- 18 2.75 20 2.76 17 2.76 35 2.77 44 2.77 41 2.77 38 2.77 34 2.78 55 2.78 40 2.78 64 2.81 58 2.81 37 0.575 0.077 0.158- 30 2.76 21 2.76 31 2.76 40 2.77 48 2.77 33 2.77 42 2.77 39 2.78 38 2.78 50 2.80 52 2.80 56 2.81 38 0.575 0.826 0.158- 19 2.76 17 2.76 21 2.77 45 2.77 40 2.77 36 2.77 41 2.77 39 2.77 37 2.78 56 2.80 61 2.80 64 2.81 39 0.325 0.077 0.158- 21 2.76 23 2.76 22 2.76 45 2.77 35 2.77 46 2.77 38 2.77 33 2.78 37 2.78 50 2.80 57 2.80 61 2.81 40 0.825 0.827 0.158- 17 2.76 28 2.76 30 2.76 37 2.77 38 2.77 47 2.77 48 2.77 34 2.77 36 2.78 55 2.79 54 2.79 56 2.80 41 0.575 0.576 0.158- 25 2.76 18 2.76 42 2.76 44 2.77 36 2.77 19 2.77 38 2.77 45 2.78 43 2.78 64 2.80 62 2.80 60 2.83 42 0.575 0.327 0.159- 41 2.76 25 2.76 29 2.76 31 2.76 44 2.77 33 2.77 48 2.77 37 2.77 43 2.77 49 2.79 52 2.81 60 2.81 43 0.324 0.577 0.159- 47 2.75 34 2.77 33 2.77 27 2.77 45 2.77 26 2.77 42 2.77 25 2.78 41 2.78 62 2.80 49 2.81 53 2.81 44 0.825 0.327 0.159- 29 2.76 48 2.77 24 2.77 42 2.77 41 2.77 36 2.77 18 2.77 46 2.77 35 2.77 58 2.79 59 2.80 60 2.81 45 0.325 0.827 0.158- 26 2.76 19 2.76 23 2.77 38 2.77 47 2.77 39 2.77 43 2.77 46 2.77 41 2.78 63 2.80 61 2.80 62 2.82 46 0.075 0.077 0.158- 32 2.75 23 2.76 24 2.76 48 2.77 44 2.77 35 2.77 45 2.77 39 2.77 47 2.78 57 2.80 59 2.80 63 2.80 47 0.076 0.825 0.159- 43 2.75 34 2.76 26 2.77 45 2.77 28 2.77 40 2.77 46 2.78 54 2.79 63 2.79 48 2.79 32 2.79 53 2.81 48 0.825 0.077 0.158- 32 2.76 30 2.76 29 2.76 44 2.77 46 2.77 37 2.77 42 2.77 40 2.77 47 2.79 54 2.80 59 2.80 52 2.81 49 0.411 0.407 0.238- 52 2.75 60 2.76 50 2.77 62 2.79 42 2.79 53 2.79 33 2.80 51 2.80 43 2.81 50 0.409 0.158 0.237- 56 2.76 51 2.76 61 2.77 49 2.77 52 2.77 57 2.77 39 2.80 37 2.80 33 2.80 51 0.159 0.406 0.237- 57 2.75 58 2.76 50 2.76 35 2.77 33 2.78 53 2.79 34 2.80 49 2.80 55 2.80 52 0.659 0.159 0.238- 49 2.75 54 2.75 56 2.77 60 2.77 50 2.77 59 2.77 37 2.80 48 2.81 42 2.81 53 0.158 0.658 0.239- 68 2.54 67 2.76 55 2.78 51 2.79 49 2.79 54 2.79 63 2.80 62 2.81 43 2.81 47 2.81 34 2.82 54 0.907 0.911 0.237- 52 2.75 59 2.76 56 2.77 47 2.79 55 2.79 40 2.79 63 2.79 53 2.79 48 2.80 55 0.906 0.660 0.237- 64 2.75 56 2.76 58 2.77 36 2.78 53 2.78 40 2.79 54 2.79 34 2.79 51 2.80 56 0.658 0.909 0.238- 55 2.76 50 2.76 61 2.77 54 2.77 52 2.77 64 2.77 38 2.80 40 2.80 37 2.81 57 0.159 0.159 0.237- 51 2.75 63 2.75 59 2.77 61 2.77 50 2.77 58 2.77 39 2.80 46 2.80 35 2.81 58 0.908 0.409 0.238- 60 2.76 51 2.76 59 2.76 55 2.77 64 2.77 57 2.77 44 2.79 35 2.80 36 2.81 59 0.909 0.159 0.238- 54 2.76 58 2.76 60 2.77 63 2.77 57 2.77 52 2.77 48 2.80 46 2.80 44 2.80 60 0.659 0.409 0.238- 65 2.54 49 2.76 58 2.76 59 2.77 62 2.77 52 2.77 64 2.77 44 2.81 42 2.81 41 2.83 61 0.409 0.909 0.238- 62 2.76 63 2.76 56 2.77 50 2.77 64 2.77 57 2.77 45 2.80 38 2.80 39 2.81 62 0.410 0.659 0.238- 66 2.27 64 2.75 61 2.76 60 2.77 63 2.78 49 2.79 43 2.80 41 2.80 53 2.81 45 2.82 63 0.159 0.910 0.238- 57 2.75 61 2.76 59 2.77 62 2.78 47 2.79 54 2.79 45 2.80 53 2.80 46 2.80 64 0.659 0.659 0.238- 55 2.75 62 2.75 61 2.77 58 2.77 60 2.77 56 2.77 41 2.80 36 2.81 38 2.81 65 0.624 0.338 0.318- 71 0.98 66 2.40 60 2.54 66 0.461 0.583 0.312- 69 1.04 62 2.27 65 2.40 67 0.242 0.536 0.324- 70 1.01 72 1.52 68 1.55 53 2.76 68 0.144 0.696 0.326- 70 0.97 67 1.55 53 2.54 69 0.458 0.595 0.347- 66 1.04 70 0.148 0.612 0.313- 68 0.97 67 1.01 71 0.630 0.340 0.352- 65 0.98 72 0.367 0.432 0.353- 67 1.52 73 0.477 0.458 0.371- 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 : 3092.6658 direct lattice vectors reciprocal lattice vectors 11.086898360 0.000000000 0.000000000 0.090196552 -0.052074996 0.000000000 5.543448630 9.601535950 0.000000000 0.000000000 0.104150003 0.000000000 0.000000000 0.000000000 29.052413270 0.000000000 0.000000000 0.034420548 length of vectors 11.086898360 11.086898363 29.052413270 0.104150003 0.104150003 0.034420548 position of ions in fractional coordinates (direct lattice) 0.657992420 0.660832100 0.002053740 0.407989890 0.910932440 0.002052230 0.408077710 0.660867750 0.002171020 0.158010400 0.910944840 0.002168580 0.907939830 0.410794150 0.002054210 0.907955230 0.160978720 0.002025850 0.658144980 0.410819400 0.002068460 0.157925620 0.160889960 0.001995510 0.907955020 0.910943150 0.002169730 0.907905440 0.660861580 0.002136930 0.657930180 0.910860800 0.002132390 0.158023450 0.660878420 0.002101330 0.658063270 0.160879360 0.002063070 0.408101290 0.410817000 0.002184090 0.407978040 0.160829120 0.002145140 0.157995030 0.410745420 0.002142410 0.741349150 0.744121380 0.080956680 0.741397940 0.494011280 0.080955710 0.491151980 0.744366060 0.080926300 0.991631830 0.494188530 0.080939820 0.491331980 0.994069790 0.081003810 0.241544120 0.244178240 0.080992570 0.241436630 0.994130670 0.080848520 0.991510770 0.244008130 0.080884090 0.490814530 0.494325980 0.081145690 0.241225270 0.743691560 0.081238620 0.241231980 0.494245750 0.081231630 0.991802820 0.743730650 0.081160560 0.741272060 0.244138740 0.080973220 0.741340580 0.993929260 0.080961290 0.491079240 0.244186910 0.081028750 0.991712310 0.993458000 0.081111610 0.325252500 0.326917670 0.158762870 0.075003510 0.576711750 0.158671250 0.074771140 0.326784470 0.158248750 0.824939070 0.576234030 0.158248960 0.575085530 0.076990570 0.158411950 0.574905360 0.826439280 0.158408160 0.324745520 0.076788090 0.158341810 0.824701530 0.826972880 0.158400160 0.575097640 0.576214300 0.158466330 0.574863380 0.327191360 0.158554340 0.324212910 0.577114520 0.159265350 0.824764570 0.326630020 0.158556060 0.324873040 0.826809700 0.158417980 0.074565600 0.076790970 0.158284000 0.075826930 0.825128360 0.159373360 0.824885220 0.077113010 0.158266050 0.410838060 0.407151070 0.237919320 0.408955460 0.158326640 0.237499480 0.158614120 0.406445210 0.236908160 0.658658470 0.158939640 0.237835230 0.157776960 0.658052050 0.238988100 0.906715240 0.910934310 0.237284700 0.905870160 0.659643160 0.236875830 0.657913420 0.909421900 0.237519810 0.158619060 0.158764200 0.237474980 0.908233130 0.408785490 0.237520910 0.908618790 0.159203840 0.237637230 0.659109140 0.408631580 0.238459520 0.408662390 0.908949870 0.237528810 0.410233430 0.659136110 0.237939270 0.158948750 0.910203070 0.237518260 0.658541180 0.658972300 0.237631380 0.624252710 0.337734690 0.318412080 0.460789260 0.582537520 0.311728620 0.242345330 0.536247560 0.324372830 0.143910330 0.695969090 0.325520350 0.458460380 0.595015520 0.347157190 0.148196540 0.612042280 0.313434860 0.629752670 0.340466880 0.351923730 0.366564480 0.431626030 0.352628090 0.477270290 0.457633240 0.371361710 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) 0.030065517 -0.017358332 0.000000000 0.333333333 -0.000000000 0.000000000 0.000000000 0.034716668 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420548 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716668 0.034716668 0.034420548 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 = 0.985184 1.861727 13.205632 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 11.086898360 0.000000000 0.000000000 0.090196552 -0.052074996 0.000000000 5.543448630 9.601535950 0.000000000 0.000000000 0.104150003 0.000000000 0.000000000 0.000000000 29.052413270 0.000000000 0.000000000 0.034420548 length of vectors 11.086898360 11.086898363 29.052413270 0.104150003 0.104150003 0.034420548 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 0.01735834 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) 0.65799242 0.66083210 0.00205374 0.40798989 0.91093244 0.00205223 0.40807771 0.66086775 0.00217102 0.15801040 0.91094484 0.00216858 0.90793983 0.41079415 0.00205421 0.90795523 0.16097872 0.00202585 0.65814498 0.41081940 0.00206846 0.15792562 0.16088996 0.00199551 0.90795502 0.91094315 0.00216973 0.90790544 0.66086158 0.00213693 0.65793018 0.91086080 0.00213239 0.15802345 0.66087842 0.00210133 0.65806327 0.16087936 0.00206307 0.40810129 0.41081700 0.00218409 0.40797804 0.16082912 0.00214514 0.15799503 0.41074542 0.00214241 0.74134915 0.74412138 0.08095668 0.74139794 0.49401128 0.08095571 0.49115198 0.74436606 0.08092630 0.99163183 0.49418853 0.08093982 0.49133198 0.99406979 0.08100381 0.24154412 0.24417824 0.08099257 0.24143663 0.99413067 0.08084852 0.99151077 0.24400813 0.08088409 0.49081453 0.49432598 0.08114569 0.24122527 0.74369156 0.08123862 0.24123198 0.49424575 0.08123163 0.99180282 0.74373065 0.08116056 0.74127206 0.24413874 0.08097322 0.74134058 0.99392926 0.08096129 0.49107924 0.24418691 0.08102875 0.99171231 0.99345800 0.08111161 0.32525250 0.32691767 0.15876287 0.07500351 0.57671175 0.15867125 0.07477114 0.32678447 0.15824875 0.82493907 0.57623403 0.15824896 0.57508553 0.07699057 0.15841195 0.57490536 0.82643928 0.15840816 0.32474552 0.07678809 0.15834181 0.82470153 0.82697288 0.15840016 0.57509764 0.57621430 0.15846633 0.57486338 0.32719136 0.15855434 0.32421291 0.57711452 0.15926535 0.82476457 0.32663002 0.15855606 0.32487304 0.82680970 0.15841798 0.07456560 0.07679097 0.15828400 0.07582693 0.82512836 0.15937336 0.82488522 0.07711301 0.15826605 0.41083806 0.40715107 0.23791932 0.40895546 0.15832664 0.23749948 0.15861412 0.40644521 0.23690816 0.65865847 0.15893964 0.23783523 0.15777696 0.65805205 0.23898810 0.90671524 0.91093431 0.23728470 0.90587016 0.65964316 0.23687583 0.65791342 0.90942190 0.23751981 0.15861906 0.15876420 0.23747498 0.90823313 0.40878549 0.23752091 0.90861879 0.15920384 0.23763723 0.65910914 0.40863158 0.23845952 0.40866239 0.90894987 0.23752881 0.41023343 0.65913611 0.23793927 0.15894875 0.91020307 0.23751826 0.65854118 0.65897230 0.23763138 0.62425271 0.33773469 0.31841208 0.46078926 0.58253752 0.31172862 0.24234533 0.53624756 0.32437283 0.14391033 0.69596909 0.32552035 0.45846038 0.59501552 0.34715719 0.14819654 0.61204228 0.31343486 0.62975267 0.34046688 0.35192373 0.36656448 0.43162603 0.35262809 0.47727029 0.45763324 0.37136171 position of ions in cartesian coordinates (Angst): 10.95838388 6.34500317 0.05966610 9.57304963 8.74635057 0.05962223 8.18780252 6.34534546 0.06307337 6.80162117 8.74646963 0.06300248 12.34345288 3.94425480 0.05967976 10.95878462 1.54564297 0.05885583 9.57414274 3.94449724 0.06009375 2.64279053 1.54479073 0.05797438 15.11617158 8.74645340 0.06303589 13.72930755 6.34528622 0.06208297 12.34371509 8.74566272 0.06195108 5.41553550 6.34544791 0.06104871 8.18770706 1.54468896 0.05993716 6.80192046 3.94447419 0.06345309 5.41475903 1.54420658 0.06232149 4.02862097 3.94378692 0.06224218 12.34426132 7.14470818 2.35198692 10.95832976 4.74326706 2.35195874 9.57170710 7.14705749 2.35110431 13.73363004 4.74496894 2.35149710 10.95792254 9.54459683 2.35335616 4.03156464 2.34448615 2.35302962 8.18769568 9.54518137 2.34884462 12.34542566 2.34285283 2.34987801 8.18188148 4.74628867 2.35747812 6.79705601 7.14058125 2.36017796 5.41434037 4.74551834 2.35997489 15.11884971 7.14095657 2.35791013 9.57177855 2.34410689 2.35246745 13.72896346 9.54324752 2.35212086 6.79818321 2.34456939 2.35408073 16.50219697 9.53872270 2.35648801 5.41829272 3.13891176 4.61244451 4.02852825 5.53731860 4.60978273 2.64049295 3.13763284 4.59750808 12.34033937 5.53273175 4.59751419 6.80270809 0.73922773 4.60224944 10.95524099 7.93508646 4.60213933 4.02609141 0.73728361 4.60021170 13.72766372 7.94020984 4.60190691 9.57026345 5.53254232 4.60382931 8.18722036 3.14153961 4.60638621 6.79372028 5.54118581 4.62704277 10.95473770 3.13614988 4.60643618 8.18521147 7.93864306 4.60242462 1.25238803 0.73731126 4.59853218 5.41474214 7.92249961 4.63018072 9.57289060 0.74040334 4.59801069 6.81194085 3.90927564 6.91213041 5.41172321 1.52017893 6.89993304 4.01164677 3.90249830 6.88275377 8.18355324 1.52606467 6.90968739 5.39713485 6.31831042 6.94318105 15.10237726 8.74636853 6.89369317 13.69998836 6.33358751 6.88181451 12.33555280 8.73184707 6.90052368 2.63869458 1.52438017 6.89922126 12.33556976 3.92496858 6.90055564 10.95630248 1.52860139 6.90393501 9.57270422 3.92349081 6.92782452 9.56951529 8.72731485 6.90078515 8.20210351 6.32871906 6.91271001 6.80791260 8.73934750 6.90047865 10.95415822 6.32714623 6.90376506 8.79324125 3.24277177 9.25063934 8.33799051 5.59325494 9.05646870 5.65951884 5.14880023 9.42381351 5.45358810 6.68237224 9.45715174 8.38134160 5.71306291 10.08575415 5.03586491 5.87654595 9.10603909 8.86936450 3.26900499 10.22423364 6.45675986 4.14427284 10.24469700 7.82831355 4.39398201 10.78895387 -------------------------------------------------------------------------------------------------------- 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 4536 (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 : 9000 total energy-change (2. order) : 0.4236716E+04 (-0.2539722E+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 254, dipolmoment 0.000000 0.000000 -0.000187 electrons x Angstroem Tr[quadrupol] -14251.410934 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.005939 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64644397 Ewald energy TEWEN = 357470.81878912 -Hartree energ DENC = -407952.98461008 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.79777167 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00250930 eigenvalues EBANDS = 2476.63755610 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4236.71599849 eV energy without entropy = 4236.71850780 energy(sigma->0) = 4236.71683493 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10984 total energy-change (2. order) :-0.4339959E+04 (-0.3937420E+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 254, dipolmoment 0.000000 0.000000 -0.000187 electrons x Angstroem Tr[quadrupol] -14251.410934 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.005939 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64644397 Ewald energy TEWEN = 357470.81878912 -Hartree energ DENC = -407952.98461008 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.79777167 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00460102 eigenvalues EBANDS = -1863.31887789 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -103.24252722 eV energy without entropy = -103.23792620 energy(sigma->0) = -103.24099354 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10224 total energy-change (2. order) :-0.3231972E+03 (-0.3025477E+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 254, dipolmoment 0.000000 0.000000 -0.000187 electrons x Angstroem Tr[quadrupol] -14251.410934 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.005939 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64644397 Ewald energy TEWEN = 357470.81878912 -Hartree energ DENC = -407952.98461008 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.79777167 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01010397 eigenvalues EBANDS = -2186.53074203 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.43968636 eV energy without entropy = -426.44979033 energy(sigma->0) = -426.44305435 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10984 total energy-change (2. order) :-0.8588504E+01 (-0.8475946E+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 254, dipolmoment 0.000000 0.000000 -0.000187 electrons x Angstroem Tr[quadrupol] -14251.410934 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.005939 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64644397 Ewald energy TEWEN = 357470.81878912 -Hartree energ DENC = -407952.98461008 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.79777167 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01426066 eigenvalues EBANDS = -2195.12340284 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.02819048 eV energy without entropy = -435.04245114 energy(sigma->0) = -435.03294404 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10960 total energy-change (2. order) :-0.2944832E+00 (-0.2934957E+00) number of electron 674.0000010 magnetization 69.7936248 augmentation part 188.6842507 magnetization 54.5672199 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.000187 electrons x Angstroem Tr[quadrupol] -14251.410934 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.005939 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99683E+01 rms(broyden)= 0.99679E+01 rms(prec ) = 0.10035E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64644397 Ewald energy TEWEN = 357470.81878912 -Hartree energ DENC = -407952.98461008 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.79777167 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01456456 eigenvalues EBANDS = -2195.41818994 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.32267368 eV energy without entropy = -435.33723824 energy(sigma->0) = -435.32752854 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9726 total energy-change (2. order) : 0.5600690E+02 (-0.1136661E+02) number of electron 674.0000011 magnetization 66.4063084 augmentation part 198.4982603 magnetization 48.2662601 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.022987 electrons x Angstroem Tr[quadrupol] -14242.444037 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000015 eV added-field ion interaction 0.729781 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67639E+01 rms(broyden)= 0.67637E+01 rms(prec ) = 0.69487E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0618 1.0618 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.38214890 Ewald energy TEWEN = 357470.81878912 -Hartree energ DENC = -407222.38684081 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 377.97639332 PAW double counting = 52102.36513766 -50393.73948378 entropy T*S EENTRO = 0.00443666 eigenvalues EBANDS = -2787.68699216 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.31577778 eV energy without entropy = -379.32021444 energy(sigma->0) = -379.31725667 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9902 total energy-change (2. order) :-0.1169073E+03 (-0.1577862E+02) number of electron 674.0000010 magnetization 63.2968214 augmentation part 194.5294452 magnetization 52.7199902 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.799152 electrons x Angstroem Tr[quadrupol] -14265.458335 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018684 eV added-field ion interaction -27.755151 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89766E+01 rms(broyden)= 0.89764E+01 rms(prec ) = 0.10019E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8846 1.4129 0.3562 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.87854883 Ewald energy TEWEN = 357470.81878912 -Hartree energ DENC = -408039.97594615 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.54467745 PAW double counting = 57306.00207011 -55643.81291370 entropy T*S EENTRO = 0.00558301 eigenvalues EBANDS = -1998.63447390 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -496.22303193 eV energy without entropy = -496.22861494 energy(sigma->0) = -496.22489293 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9871 total energy-change (2. order) : 0.1067056E+03 (-0.5937622E+01) number of electron 674.0000011 magnetization 61.6693460 augmentation part 201.3350791 magnetization 46.6582717 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.524379 electrons x Angstroem Tr[quadrupol] -14254.827069 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008044 eV added-field ion interaction 13.518434 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40535E+01 rms(broyden)= 0.40532E+01 rms(prec ) = 0.49503E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9069 1.8294 0.5831 0.3083 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.16277249 Ewald energy TEWEN = 357470.81878912 -Hartree energ DENC = -407457.32500613 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.02946223 PAW double counting = 60491.53720168 -58864.01310892 entropy T*S EENTRO = -0.00851921 eigenvalues EBANDS = -2486.66964879 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.51742421 eV energy without entropy = -389.50890501 energy(sigma->0) = -389.51458448 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10263 total energy-change (2. order) :-0.1363379E+03 (-0.5010326E+01) number of electron 674.0000010 magnetization 59.4419066 augmentation part 196.8555175 magnetization 46.6162178 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -3.432833 electrons x Angstroem Tr[quadrupol] -14248.149739 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.344753 eV added-field ion interaction -37.286608 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91520E+01 rms(broyden)= 0.91518E+01 rms(prec ) = 0.12728E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8397 2.1889 0.7350 0.3098 0.1250 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1316.02102216 Ewald energy TEWEN = 357470.81878912 -Hartree energ DENC = -407360.45275166 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.94745505 PAW double counting = 61276.93214377 -59653.93096165 entropy T*S EENTRO = 0.00626096 eigenvalues EBANDS = -2663.14787410 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -525.85528303 eV energy without entropy = -525.86154400 energy(sigma->0) = -525.85737002 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10472 total energy-change (2. order) : 0.1370212E+03 (-0.3987722E+01) number of electron 674.0000011 magnetization 57.9726138 augmentation part 201.4404320 magnetization 40.8614113 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.743580 electrons x Angstroem Tr[quadrupol] -14255.633117 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016176 eV added-field ion interaction 14.732284 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38919E+01 rms(broyden)= 0.38915E+01 rms(prec ) = 0.42690E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7540 2.2703 0.7483 0.3832 0.2607 0.1072 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.36849206 Ewald energy TEWEN = 357470.81878912 -Hartree energ DENC = -407496.66127375 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.18663937 PAW double counting = 62342.21974276 -60729.00420189 entropy T*S EENTRO = 0.00235551 eigenvalues EBANDS = -2436.71528857 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.83411207 eV energy without entropy = -388.83646758 energy(sigma->0) = -388.83489724 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9776 total energy-change (2. order) : 0.1513269E+02 (-0.7951212E+00) number of electron 674.0000011 magnetization 57.2198219 augmentation part 201.3995847 magnetization 40.6291761 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 0.034053 electrons x Angstroem Tr[quadrupol] -14254.963188 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000034 eV added-field ion interaction 0.065072 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18926E+01 rms(broyden)= 0.18925E+01 rms(prec ) = 0.20556E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7096 2.0061 0.7487 0.7487 0.3237 0.3237 0.1069 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.71742135 Ewald energy TEWEN = 357470.81878912 -Hartree energ DENC = -407501.09715644 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.29076395 PAW double counting = 62638.32252683 -61026.32846558 entropy T*S EENTRO = -0.00771522 eigenvalues EBANDS = -2400.36821617 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.70141884 eV energy without entropy = -373.69370362 energy(sigma->0) = -373.69884710 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10214 total energy-change (2. order) :-0.4567388E+01 (-0.5361190E+00) number of electron 674.0000011 magnetization 56.2386523 augmentation part 201.0013756 magnetization 39.7992220 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.143638 electrons x Angstroem Tr[quadrupol] -14253.936102 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000604 eV added-field ion interaction -1.131601 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14037E+01 rms(broyden)= 0.14036E+01 rms(prec ) = 0.15016E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6824 1.9593 0.8103 0.8103 0.4995 0.2953 0.2953 0.1071 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.52017828 Ewald energy TEWEN = 357470.81878912 -Hartree energ DENC = -407495.26344455 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.03547192 PAW double counting = 62015.24465462 -60395.01609488 entropy T*S EENTRO = -0.00344802 eigenvalues EBANDS = -2414.55554697 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.26880717 eV energy without entropy = -378.26535915 energy(sigma->0) = -378.26765783 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10132 total energy-change (2. order) :-0.2675208E+01 (-0.1721208E+00) number of electron 674.0000011 magnetization 54.0251273 augmentation part 200.8276573 magnetization 38.0924269 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -0.133120 electrons x Angstroem Tr[quadrupol] -14254.458673 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000518 eV added-field ion interaction -0.651558 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12172E+01 rms(broyden)= 0.12172E+01 rms(prec ) = 0.12818E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6954 2.0295 0.8603 0.8603 0.8092 0.3253 0.3253 0.1071 0.2461 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.00030664 Ewald energy TEWEN = 357470.81878912 -Hartree energ DENC = -407517.28890096 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.76934123 PAW double counting = 61956.56884488 -60335.04455394 entropy T*S EENTRO = -0.00709478 eigenvalues EBANDS = -2394.71138063 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.94401513 eV energy without entropy = -380.93692034 energy(sigma->0) = -380.94165020 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10175 total energy-change (2. order) :-0.2647654E+01 (-0.8080894E-01) number of electron 674.0000011 magnetization 51.8467119 augmentation part 200.5681811 magnetization 35.9684942 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 -0.099001 electrons x Angstroem Tr[quadrupol] -14255.946344 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000287 eV added-field ion interaction 0.106202 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10368E+01 rms(broyden)= 0.10368E+01 rms(prec ) = 0.10803E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7037 2.1114 0.9222 0.9222 0.9503 0.4722 0.1071 0.3050 0.3050 0.2376 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.75829866 Ewald energy TEWEN = 357470.81878912 -Hartree energ DENC = -407572.75201761 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.56612959 PAW double counting = 62081.44749593 -60460.48441530 entropy T*S EENTRO = -0.00495455 eigenvalues EBANDS = -2339.89162784 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.59166869 eV energy without entropy = -383.58671414 energy(sigma->0) = -383.59001718 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10288 total energy-change (2. order) :-0.2277215E+01 (-0.5698294E-01) number of electron 674.0000011 magnetization 48.6614555 augmentation part 200.4315178 magnetization 32.7915429 DIPCOR: dipole corrections for dipol direction 3 min pos 241, dipolmoment 0.000000 0.000000 -0.080826 electrons x Angstroem Tr[quadrupol] -14257.116462 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000191 eV added-field ion interaction 0.569013 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86241E+00 rms(broyden)= 0.86239E+00 rms(prec ) = 0.90394E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6993 2.1408 1.0010 1.0010 0.8988 0.6989 0.1071 0.3046 0.3046 0.3215 0.2150 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.22120555 Ewald energy TEWEN = 357470.81878912 -Hartree energ DENC = -407611.26836916 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.93608866 PAW double counting = 62137.90275422 -60517.38401884 entropy T*S EENTRO = -0.00485791 eigenvalues EBANDS = -2302.04110834 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.86888339 eV energy without entropy = -385.86402547 energy(sigma->0) = -385.86726408 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11155 total energy-change (2. order) :-0.4562369E+01 (-0.1080155E+00) number of electron 674.0000011 magnetization 44.6289665 augmentation part 200.2908670 magnetization 29.6743211 DIPCOR: dipole corrections for dipol direction 3 min pos 240, dipolmoment 0.000000 0.000000 -0.077619 electrons x Angstroem Tr[quadrupol] -14258.087872 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000176 eV added-field ion interaction 0.778019 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73674E+00 rms(broyden)= 0.73672E+00 rms(prec ) = 0.76884E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7463 1.9310 1.9310 1.0772 0.7003 0.7003 0.6486 0.1071 0.3132 0.3132 0.2742 0.2131 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.43022627 Ewald energy TEWEN = 357470.81878912 -Hartree energ DENC = -407644.09709912 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 360.20824472 PAW double counting = 62068.10584328 -60447.22788711 entropy T*S EENTRO = -0.00702856 eigenvalues EBANDS = -2271.61297452 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.43125262 eV energy without entropy = -390.42422405 energy(sigma->0) = -390.42890976 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11738 total energy-change (2. order) :-0.5123346E+01 (-0.1694828E+00) number of electron 674.0000011 magnetization 39.4670810 augmentation part 200.1806255 magnetization 25.4748855 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.172858 electrons x Angstroem Tr[quadrupol] -14258.514909 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000874 eV added-field ion interaction -5.487746 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70437E+00 rms(broyden)= 0.70435E+00 rms(prec ) = 0.74469E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8184 2.4971 2.4971 1.0158 0.7656 0.7656 0.7443 0.1071 0.3162 0.3162 0.3238 0.2598 0.2125 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.16376293 Ewald energy TEWEN = 357470.81878912 -Hartree energ DENC = -407667.18161699 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.22433498 PAW double counting = 61876.76360529 -60254.50121478 entropy T*S EENTRO = -0.01170967 eigenvalues EBANDS = -2245.78118233 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -395.55459814 eV energy without entropy = -395.54288847 energy(sigma->0) = -395.55069492 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12363 total energy-change (2. order) :-0.5698830E+01 (-0.2630403E+00) number of electron 674.0000011 magnetization 36.9893283 augmentation part 200.1125190 magnetization 25.0081868 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.270912 electrons x Angstroem Tr[quadrupol] -14258.820149 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002147 eV added-field ion interaction -12.642155 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77324E+00 rms(broyden)= 0.77322E+00 rms(prec ) = 0.83949E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8120 2.6775 2.6775 0.9186 0.9186 0.7464 0.7464 0.1071 0.3516 0.3516 0.3279 0.2879 0.2364 0.2085 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.00808092 Ewald energy TEWEN = 357470.81878912 -Hartree energ DENC = -407680.13434287 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.91962417 PAW double counting = 61654.82990201 -60030.76708780 entropy T*S EENTRO = -0.01715249 eigenvalues EBANDS = -2229.86187491 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.25342853 eV energy without entropy = -401.23627604 energy(sigma->0) = -401.24771103 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11058 total energy-change (2. order) :-0.1726845E+01 (-0.6284274E-01) number of electron 674.0000011 magnetization 33.6126737 augmentation part 200.1065317 magnetization 22.5649918 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.288438 electrons x Angstroem Tr[quadrupol] -14258.941916 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002434 eV added-field ion interaction -15.181211 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68523E+00 rms(broyden)= 0.68523E+00 rms(prec ) = 0.74085E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8323 3.3786 2.4267 1.0556 1.0556 0.6801 0.6801 0.5270 0.4441 0.1071 0.3013 0.3013 0.2658 0.2147 0.2147 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.46873796 Ewald energy TEWEN = 357470.81878912 -Hartree energ DENC = -407682.25305613 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.89223437 PAW double counting = 61618.98946501 -59994.65805901 entropy T*S EENTRO = -0.01902464 eigenvalues EBANDS = -2226.16999393 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.98027394 eV energy without entropy = -402.96124930 energy(sigma->0) = -402.97393239 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11685 total energy-change (2. order) :-0.2767756E+01 (-0.1005528E+00) number of electron 674.0000011 magnetization 26.9674895 augmentation part 200.0586174 magnetization 17.1901799 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.274792 electrons x Angstroem Tr[quadrupol] -14259.187594 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002209 eV added-field ion interaction -13.643106 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62042E+00 rms(broyden)= 0.62041E+00 rms(prec ) = 0.66514E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9682 5.2242 2.2098 1.2678 1.2678 0.7499 0.7499 0.7349 0.5863 0.1071 0.3119 0.3119 0.3331 0.2622 0.2117 0.1945 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.00706808 Ewald energy TEWEN = 357470.81878912 -Hartree energ DENC = -407679.72615184 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.88454711 PAW double counting = 61617.74272833 -59993.53044453 entropy T*S EENTRO = -0.00629142 eigenvalues EBANDS = -2230.88890790 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.74802975 eV energy without entropy = -405.74173833 energy(sigma->0) = -405.74593261 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13097 total energy-change (2. order) :-0.3958328E+01 (-0.2414853E+00) number of electron 674.0000011 magnetization 21.8070156 augmentation part 200.0278561 magnetization 14.3021481 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.272734 electrons x Angstroem Tr[quadrupol] -14259.396817 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002176 eV added-field ion interaction -13.540950 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51598E+00 rms(broyden)= 0.51596E+00 rms(prec ) = 0.55549E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1434 8.1629 2.1235 1.4484 1.4484 0.7838 0.7838 0.8503 0.5940 0.1071 0.3975 0.3157 0.3157 0.2915 0.2647 0.2106 0.1965 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.10925711 Ewald energy TEWEN = 357470.81878912 -Hartree energ DENC = -407666.35511743 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.64797999 PAW double counting = 61630.91501443 -60007.46169160 entropy T*S EENTRO = -0.02182867 eigenvalues EBANDS = -2244.30939430 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.70635805 eV energy without entropy = -409.68452937 energy(sigma->0) = -409.69908182 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12102 total energy-change (2. order) :-0.2726517E+01 (-0.1115243E+00) number of electron 674.0000011 magnetization 20.2736129 augmentation part 200.0177264 magnetization 15.3949530 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.249424 electrons x Angstroem Tr[quadrupol] -14259.404944 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001820 eV added-field ion interaction -10.151065 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57753E+00 rms(broyden)= 0.57751E+00 rms(prec ) = 0.61520E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1063 8.4852 2.1369 1.4797 1.4797 0.7917 0.7917 0.8311 0.6010 0.4027 0.1071 0.3173 0.3173 0.2860 0.2674 0.2104 0.1971 0.1042 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.49949818 Ewald energy TEWEN = 357470.81878912 -Hartree energ DENC = -407644.60056247 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.09808178 PAW double counting = 61622.83324277 -59999.99438089 entropy T*S EENTRO = -0.02594573 eigenvalues EBANDS = -2269.01223066 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.43287459 eV energy without entropy = -412.40692886 energy(sigma->0) = -412.42422602 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10370 total energy-change (2. order) :-0.1453818E+01 (-0.9750931E-02) number of electron 674.0000011 magnetization 20.2842796 augmentation part 200.0227823 magnetization 16.1470414 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.239368 electrons x Angstroem Tr[quadrupol] -14259.263665 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001676 eV added-field ion interaction -9.027610 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56971E+00 rms(broyden)= 0.56971E+00 rms(prec ) = 0.60787E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0523 8.3609 2.1263 1.4702 1.4702 0.7887 0.7887 0.8369 0.5991 0.4097 0.1071 0.3181 0.3181 0.2858 0.2698 0.2091 0.2024 0.1857 0.1943 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.62309670 Ewald energy TEWEN = 357470.81878912 -Hartree energ DENC = -407634.14856938 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.62329666 PAW double counting = 61605.04295710 -59982.25636568 entropy T*S EENTRO = -0.01972131 eigenvalues EBANDS = -2280.52080890 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.88669238 eV energy without entropy = -413.86697107 energy(sigma->0) = -413.88011861 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11071 total energy-change (2. order) :-0.2047157E+00 (-0.1923374E-02) number of electron 674.0000011 magnetization 20.2591970 augmentation part 200.0263994 magnetization 16.1213547 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.239464 electrons x Angstroem Tr[quadrupol] -14259.255601 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001678 eV added-field ion interaction -9.031235 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56898E+00 rms(broyden)= 0.56898E+00 rms(prec ) = 0.60714E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9975 8.3673 2.1271 1.4710 1.4710 0.7888 0.7888 0.8364 0.5991 0.4095 0.1071 0.3181 0.3181 0.2857 0.2698 0.2093 0.2019 0.1847 0.1937 0.0048 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.61947034 Ewald energy TEWEN = 357470.81878912 -Hartree energ DENC = -407634.21685180 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.41868502 PAW double counting = 61605.21062165 -59982.42776247 entropy T*S EENTRO = -0.01981595 eigenvalues EBANDS = -2280.44517735 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.09140812 eV energy without entropy = -414.07159217 energy(sigma->0) = -414.08480280 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11388 total energy-change (2. order) :-0.1734390E-01 (-0.3613523E-03) number of electron 674.0000011 magnetization 20.5080778 augmentation part 200.0264353 magnetization 16.3871171 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.238740 electrons x Angstroem Tr[quadrupol] -14259.247678 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001667 eV added-field ion interaction -9.003940 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56914E+00 rms(broyden)= 0.56914E+00 rms(prec ) = 0.60681E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9621 8.3471 2.1179 1.4672 1.4672 0.7890 0.7890 0.8414 0.5997 0.1910 0.1910 0.4107 0.3182 0.3182 0.1071 0.2865 0.2690 0.2102 0.1980 0.1621 0.1621 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.64677547 Ewald energy TEWEN = 357470.81878912 -Hartree energ DENC = -407633.88105861 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.39823823 PAW double counting = 61604.35159362 -59981.56193312 entropy T*S EENTRO = -0.01966042 eigenvalues EBANDS = -2280.81212963 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.10875202 eV energy without entropy = -414.08909161 energy(sigma->0) = -414.10219855 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11287 total energy-change (2. order) : 0.1196736E+00 (-0.1200718E-02) number of electron 674.0000011 magnetization 20.5628155 augmentation part 200.0376554 magnetization 16.2189139 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.247354 electrons x Angstroem Tr[quadrupol] -14259.372720 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001790 eV added-field ion interaction -9.328788 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55987E+00 rms(broyden)= 0.55987E+00 rms(prec ) = 0.59696E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9861 8.6013 2.0948 1.4384 1.4384 0.8639 0.7917 0.7917 0.5099 0.5099 0.5720 0.3728 0.3728 0.1071 0.3989 0.3167 0.3167 0.2769 0.2769 0.2504 0.2111 0.1959 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.32180530 Ewald energy TEWEN = 357470.81878912 -Hartree energ DENC = -407639.50577149 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.55733295 PAW double counting = 61625.90703541 -60003.26012090 entropy T*S EENTRO = -0.02173622 eigenvalues EBANDS = -2274.75704592 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.98907844 eV energy without entropy = -413.96734222 energy(sigma->0) = -413.98183304 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17046 total energy-change (2. order) : 0.1101525E+01 (-0.3518155E-01) number of electron 674.0000011 magnetization 20.5373693 augmentation part 200.1171545 magnetization 15.5395684 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.288763 electrons x Angstroem Tr[quadrupol] -14260.009845 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002439 eV added-field ion interaction -10.028973 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58379E+00 rms(broyden)= 0.58379E+00 rms(prec ) = 0.60685E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9787 8.7956 2.0960 1.4399 1.4399 0.8591 0.7917 0.7917 0.6078 0.6078 0.5725 0.4509 0.4509 0.4126 0.1071 0.3180 0.3180 0.2838 0.2684 0.2568 0.2568 0.2109 0.1961 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.62097029 Ewald energy TEWEN = 357470.81878912 -Hartree energ DENC = -407664.22564784 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.74223200 PAW double counting = 61698.25050547 -60076.08110200 entropy T*S EENTRO = -0.02707280 eigenvalues EBANDS = -2248.93686065 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.88755310 eV energy without entropy = -412.86048030 energy(sigma->0) = -412.87852884 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16427 total energy-change (2. order) : 0.1867338E+01 (-0.3490518E-01) number of electron 674.0000011 magnetization 20.1399165 augmentation part 200.1918422 magnetization 14.7280609 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.329392 electrons x Angstroem Tr[quadrupol] -14260.475481 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003174 eV added-field ion interaction -11.440022 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65186E+00 rms(broyden)= 0.65185E+00 rms(prec ) = 0.67297E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9930 9.1718 2.1246 1.4558 1.4558 0.6729 0.6729 0.7823 0.7823 0.8263 0.6981 0.6981 0.5881 0.4275 0.1071 0.3206 0.3206 0.2860 0.2860 0.2913 0.2642 0.2109 0.1958 0.1997 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.20918728 Ewald energy TEWEN = 357470.81878912 -Hartree energ DENC = -407683.62643542 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.47614960 PAW double counting = 61755.11915222 -60133.36319890 entropy T*S EENTRO = -0.02839707 eigenvalues EBANDS = -2227.57609478 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.02021464 eV energy without entropy = -410.99181757 energy(sigma->0) = -411.01074895 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16738 total energy-change (2. order) : 0.2217845E+01 (-0.6156686E-01) number of electron 674.0000011 magnetization 19.0723234 augmentation part 200.2778847 magnetization 13.3777683 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.390265 electrons x Angstroem Tr[quadrupol] -14261.049630 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004456 eV added-field ion interaction -13.554182 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76513E+00 rms(broyden)= 0.76513E+00 rms(prec ) = 0.79060E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0244 9.8864 2.1866 1.4733 1.4733 1.0734 1.0734 0.6639 0.6639 0.7605 0.7605 0.7856 0.6029 0.4279 0.1071 0.3284 0.3284 0.3076 0.3076 0.2740 0.2740 0.2486 0.2110 0.1959 0.1711 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.09374570 Ewald energy TEWEN = 357470.81878912 -Hartree energ DENC = -407709.01653890 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.36405753 PAW double counting = 61817.18835903 -60195.88197749 entropy T*S EENTRO = -0.02509765 eigenvalues EBANDS = -2199.29434035 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.80236970 eV energy without entropy = -408.77727205 energy(sigma->0) = -408.79400382 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17343 total energy-change (2. order) : 0.3935323E+01 (-0.1740757E+00) number of electron 674.0000011 magnetization 18.6432139 augmentation part 200.4093189 magnetization 12.6437900 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.501988 electrons x Angstroem Tr[quadrupol] -14262.131341 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007372 eV added-field ion interaction -14.438950 eV (added to PSCEN) Broyden mixing: rms(total) = 0.96901E+00 rms(broyden)= 0.96900E+00 rms(prec ) = 0.99516E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0216 10.0908 2.1911 1.4328 1.4328 1.3094 1.3094 0.6507 0.6507 0.7655 0.7655 0.8046 0.5877 0.3763 0.3763 0.4083 0.1071 0.3176 0.3176 0.2777 0.2777 0.2587 0.2587 0.2110 0.1961 0.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.20606156 Ewald energy TEWEN = 357470.81878912 -Hartree energ DENC = -407757.87622566 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.45001781 PAW double counting = 61913.12574727 -60292.41623746 entropy T*S EENTRO = -0.02353287 eigenvalues EBANDS = -2148.10229971 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.86704662 eV energy without entropy = -404.84351375 energy(sigma->0) = -404.85920233 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16586 total energy-change (2. order) : 0.2575883E+01 (-0.5984511E-01) number of electron 674.0000011 magnetization 16.7396762 augmentation part 200.4320890 magnetization 10.4862354 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.565764 electrons x Angstroem Tr[quadrupol] -14263.253135 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009364 eV added-field ion interaction -11.209271 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10613E+01 rms(broyden)= 0.10613E+01 rms(prec ) = 0.10836E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0439 10.4518 2.1877 1.7500 1.7500 1.3554 1.3554 0.6400 0.6400 0.8373 0.7724 0.7724 0.5686 0.5099 0.5099 0.1071 0.3934 0.3163 0.3163 0.2819 0.2819 0.2883 0.2641 0.1960 0.2111 0.2201 0.1639 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.43374787 Ewald energy TEWEN = 357470.81878912 -Hartree energ DENC = -407795.79998637 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.44495039 PAW double counting = 61962.39710107 -60341.81832048 entropy T*S EENTRO = -0.02255405 eigenvalues EBANDS = -2112.69552455 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.29116369 eV energy without entropy = -402.26860963 energy(sigma->0) = -402.28364567 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17369 total energy-change (2. order) : 0.3907713E+01 (-0.1303853E+00) number of electron 674.0000011 magnetization 14.4687124 augmentation part 200.4439926 magnetization 8.4066010 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.691142 electrons x Angstroem Tr[quadrupol] -14265.113442 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013975 eV added-field ion interaction -5.444912 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11605E+01 rms(broyden)= 0.11605E+01 rms(prec ) = 0.11725E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1396 12.2299 2.3823 2.3823 2.1678 1.2588 1.2588 0.6369 0.6369 0.8002 0.8002 0.8593 0.6597 0.6597 0.6061 0.4347 0.1071 0.3218 0.3218 0.3112 0.3112 0.2970 0.2780 0.2571 0.1961 0.2110 0.2206 0.1639 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.19349631 Ewald energy TEWEN = 357470.81878912 -Hartree energ DENC = -407863.33186676 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.33589240 PAW double counting = 62014.21586881 -60393.64917725 entropy T*S EENTRO = -0.01996151 eigenvalues EBANDS = -2049.89712532 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.38345088 eV energy without entropy = -398.36348938 energy(sigma->0) = -398.37679705 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17573 total energy-change (2. order) : 0.6166971E+01 (-0.1860733E+00) number of electron 674.0000011 magnetization 12.8243704 augmentation part 200.5653840 magnetization 6.8431252 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 -0.807092 electrons x Angstroem Tr[quadrupol] -14266.931415 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.019057 eV added-field ion interaction -1.542262 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13986E+01 rms(broyden)= 0.13986E+01 rms(prec ) = 0.14117E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1635 13.3410 2.5583 2.5583 2.1633 1.2369 1.2369 0.6372 0.6372 0.8419 0.8419 0.8287 0.7012 0.7012 0.6217 0.4316 0.1071 0.3350 0.3350 0.3157 0.3157 0.2946 0.2761 0.2492 0.2492 0.2110 0.1960 0.1922 0.1635 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.09106456 Ewald energy TEWEN = 357470.81878912 -Hartree energ DENC = -407935.05236074 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 360.95672352 PAW double counting = 62094.73558561 -60474.74746695 entropy T*S EENTRO = -0.01742533 eigenvalues EBANDS = -1979.95202317 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -392.21648006 eV energy without entropy = -392.19905473 energy(sigma->0) = -392.21067162 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16804 total energy-change (2. order) : 0.3434363E+01 (-0.5903904E-01) number of electron 674.0000011 magnetization 10.8409941 augmentation part 200.6367785 magnetization 5.0600758 DIPCOR: dipole corrections for dipol direction 3 min pos 241, dipolmoment 0.000000 0.000000 -0.863465 electrons x Angstroem Tr[quadrupol] -14268.487787 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.021812 eV added-field ion interaction 6.078782 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15263E+01 rms(broyden)= 0.15263E+01 rms(prec ) = 0.15392E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1974 14.6938 2.6833 2.6833 2.1637 1.2240 1.2240 0.9379 0.9379 0.6381 0.6381 0.7252 0.7252 0.7854 0.6180 0.4308 0.4308 0.1071 0.3769 0.3139 0.3139 0.2939 0.2797 0.2797 0.2617 0.1960 0.2112 0.2112 0.1639 0.1758 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.70935345 Ewald energy TEWEN = 357470.81878912 -Hartree energ DENC = -407971.66570494 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.41221875 PAW double counting = 62139.64361119 -60520.13214647 entropy T*S EENTRO = -0.01664670 eigenvalues EBANDS = -1949.50222470 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.78211698 eV energy without entropy = -388.76547028 energy(sigma->0) = -388.77656808 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15563 total energy-change (2. order) : 0.1409092E+01 (-0.1826085E-01) number of electron 674.0000011 magnetization 7.3338026 augmentation part 200.6544808 magnetization 2.1254110 DIPCOR: dipole corrections for dipol direction 3 min pos 240, dipolmoment 0.000000 0.000000 -0.911129 electrons x Angstroem Tr[quadrupol] -14269.235208 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.024286 eV added-field ion interaction 9.132805 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15866E+01 rms(broyden)= 0.15866E+01 rms(prec ) = 0.16000E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2641 17.0453 2.7362 2.7362 2.1620 1.2045 1.2045 1.0825 1.0825 0.6389 0.6389 0.7402 0.7402 0.8052 0.5755 0.5082 0.5082 0.4072 0.1071 0.3152 0.3152 0.3060 0.2949 0.2949 0.2695 0.2549 0.2110 0.1961 0.2222 0.1643 0.1565 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.76090169 Ewald energy TEWEN = 357470.81878912 -Hartree energ DENC = -407995.69528719 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.32418526 PAW double counting = 62160.66460830 -60541.53113299 entropy T*S EENTRO = -0.00939094 eigenvalues EBANDS = -1927.65633182 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.37302527 eV energy without entropy = -387.36363432 energy(sigma->0) = -387.36989495 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15141 total energy-change (2. order) :-0.4410394E+00 (-0.8777727E-02) number of electron 674.0000011 magnetization 5.1545596 augmentation part 200.6319812 magnetization 0.9482651 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.943445 electrons x Angstroem Tr[quadrupol] -14268.613469 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.026040 eV added-field ion interaction -7.432593 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16123E+01 rms(broyden)= 0.16123E+01 rms(prec ) = 0.16277E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2913 18.5824 2.6709 2.6709 2.1559 1.2166 1.2166 1.1289 1.1289 0.6393 0.6393 0.8867 0.7481 0.7481 0.5801 0.5801 0.5864 0.4468 0.1071 0.3228 0.3228 0.3125 0.3125 0.3000 0.2724 0.2569 0.2569 0.1961 0.2113 0.2113 0.1639 0.1566 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.19375073 Ewald energy TEWEN = 357470.81878912 -Hartree energ DENC = -408013.48519842 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.80755310 PAW double counting = 62156.46491654 -60537.67361016 entropy T*S EENTRO = 0.00269226 eigenvalues EBANDS = -1892.89359118 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.81406470 eV energy without entropy = -387.81675695 energy(sigma->0) = -387.81496211 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16169 total energy-change (2. order) :-0.3952590E+01 (-0.4171940E-01) number of electron 674.0000011 magnetization 3.8116770 augmentation part 200.5665150 magnetization 0.4117935 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.860740 electrons x Angstroem Tr[quadrupol] -14267.738980 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.021674 eV added-field ion interaction -14.485408 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15030E+01 rms(broyden)= 0.15030E+01 rms(prec ) = 0.15156E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3000 19.5833 2.5353 2.5353 2.1229 1.4721 1.4721 0.6394 0.6394 0.9954 0.9954 0.9654 0.7642 0.7642 0.6404 0.6404 0.6075 0.1071 0.4184 0.3825 0.3825 0.3131 0.3131 0.3016 0.2801 0.2801 0.2623 0.2407 0.1961 0.2111 0.2190 0.1640 0.1559 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.14530082 Ewald energy TEWEN = 357470.81878912 -Hartree energ DENC = -407985.21136631 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 360.69820427 PAW double counting = 62096.82667860 -60477.91564819 entropy T*S EENTRO = 0.00345589 eigenvalues EBANDS = -1915.08270207 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.76665456 eV energy without entropy = -391.77011045 energy(sigma->0) = -391.76780652 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17297 total energy-change (2. order) :-0.5552050E+01 (-0.1152679E+00) number of electron 674.0000011 magnetization 3.1215052 augmentation part 200.4640420 magnetization 0.5856853 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.749712 electrons x Angstroem Tr[quadrupol] -14265.666886 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016443 eV added-field ion interaction -21.564345 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13052E+01 rms(broyden)= 0.13052E+01 rms(prec ) = 0.13165E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3029 20.4023 2.2243 2.2243 2.1168 1.8286 1.8286 0.6395 0.6395 0.9569 0.8778 0.8778 0.8398 0.8398 0.6934 0.6934 0.5985 0.4940 0.4940 0.3961 0.1071 0.3144 0.3144 0.2970 0.2970 0.3014 0.2723 0.2560 0.2334 0.1961 0.2105 0.2105 0.1640 0.1558 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.07159472 Ewald energy TEWEN = 357470.81878912 -Hartree energ DENC = -407924.66078072 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.44283016 PAW double counting = 62016.78041025 -60397.67677820 entropy T*S EENTRO = 0.00183217 eigenvalues EBANDS = -1970.04723576 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.31870493 eV energy without entropy = -397.32053710 energy(sigma->0) = -397.31931566 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16513 total energy-change (2. order) :-0.2934300E+01 (-0.4509266E-01) number of electron 674.0000011 magnetization 2.1054015 augmentation part 200.4142338 magnetization 0.0659873 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.688993 electrons x Angstroem Tr[quadrupol] -14264.779744 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013888 eV added-field ion interaction -19.817869 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11870E+01 rms(broyden)= 0.11870E+01 rms(prec ) = 0.11974E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3272 21.4373 2.2433 2.2433 2.1235 2.0818 2.0818 0.6394 0.6394 0.9641 0.9641 0.9124 0.8095 0.8095 0.7375 0.7375 0.5948 0.5948 0.5367 0.4191 0.1071 0.3157 0.3157 0.3063 0.3063 0.2974 0.2815 0.2559 0.2450 0.1961 0.2109 0.2109 0.1848 0.1640 0.1559 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.82062621 Ewald energy TEWEN = 357470.81878912 -Hartree energ DENC = -407883.84670729 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.16065299 PAW double counting = 61969.64865289 -60350.45310647 entropy T*S EENTRO = 0.00162477 eigenvalues EBANDS = -2013.35417053 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.25300500 eV energy without entropy = -400.25462977 energy(sigma->0) = -400.25354659 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17291 total energy-change (2. order) :-0.4097451E+01 (-0.1069657E+00) number of electron 674.0000011 magnetization 1.0057535 augmentation part 200.3733866 magnetization -0.3209365 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.596748 electrons x Angstroem Tr[quadrupol] -14263.250291 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010418 eV added-field ion interaction -17.164562 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10068E+01 rms(broyden)= 0.10068E+01 rms(prec ) = 0.10158E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3648 22.4574 2.7412 2.7412 2.1136 2.0557 2.0557 1.0357 1.0357 0.6394 0.6394 0.8703 0.8703 0.8350 0.7415 0.7415 0.6268 0.6268 0.5224 0.5224 0.1071 0.3353 0.3353 0.3117 0.3117 0.3026 0.3026 0.2865 0.2596 0.2378 0.1961 0.2111 0.2145 0.1557 0.1638 0.1630 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.47740280 Ewald energy TEWEN = 357470.81878912 -Hartree energ DENC = -407814.31889497 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.91097790 PAW double counting = 61898.45279177 -60279.13673639 entropy T*S EENTRO = 0.00279898 eigenvalues EBANDS = -2086.50821830 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.35045577 eV energy without entropy = -404.35325476 energy(sigma->0) = -404.35138877 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17634 total energy-change (2. order) :-0.5082304E+01 (-0.2591904E+00) number of electron 674.0000011 magnetization 0.2114043 augmentation part 200.3193967 magnetization -0.2706472 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.450493 electrons x Angstroem Tr[quadrupol] -14260.912531 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005937 eV added-field ion interaction -12.957754 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75557E+00 rms(broyden)= 0.75557E+00 rms(prec ) = 0.76258E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3717 23.0948 2.9873 2.9873 2.0603 2.0603 2.0303 1.0679 1.0679 0.6394 0.6394 0.9645 0.9645 0.7414 0.7414 0.7169 0.6582 0.6582 0.5254 0.5254 0.1071 0.3680 0.3680 0.3127 0.3127 0.3037 0.3037 0.2886 0.2886 0.2587 0.2366 0.1961 0.2112 0.2132 0.1639 0.1558 0.1612 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.68869185 Ewald energy TEWEN = 357470.81878912 -Hartree energ DENC = -407709.58491325 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.88659525 PAW double counting = 61799.45750303 -60179.88196846 entropy T*S EENTRO = 0.00605512 eigenvalues EBANDS = -2196.77414588 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.43275990 eV energy without entropy = -409.43881502 energy(sigma->0) = -409.43477827 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17325 total energy-change (2. order) :-0.3238189E+01 (-0.2368243E+00) number of electron 674.0000011 magnetization -0.2348934 augmentation part 200.2528247 magnetization -0.1750300 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.329872 electrons x Angstroem Tr[quadrupol] -14259.119298 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003183 eV added-field ion interaction -9.488264 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55755E+00 rms(broyden)= 0.55755E+00 rms(prec ) = 0.56319E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3558 23.3023 3.0192 3.0192 2.0842 2.0842 1.9498 1.0917 1.0917 0.6394 0.6394 0.9890 0.9890 0.7369 0.7369 0.6755 0.6140 0.6140 0.6068 0.6068 0.4329 0.4329 0.1071 0.3097 0.3097 0.3181 0.3181 0.2931 0.2931 0.2620 0.2620 0.2357 0.1961 0.2112 0.2140 0.1639 0.1558 0.1606 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.16093625 Ewald energy TEWEN = 357470.81878912 -Hartree energ DENC = -407630.73573026 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.41510708 PAW double counting = 61729.68609529 -60109.83356124 entropy T*S EENTRO = 0.00555791 eigenvalues EBANDS = -2280.13877612 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.67094865 eV energy without entropy = -412.67650656 energy(sigma->0) = -412.67280129 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15612 total energy-change (2. order) :-0.1188769E+01 (-0.5977120E-01) number of electron 674.0000011 magnetization -0.1554769 augmentation part 200.2016487 magnetization 0.1312414 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.277390 electrons x Angstroem Tr[quadrupol] -14258.522179 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002251 eV added-field ion interaction -6.323446 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49648E+00 rms(broyden)= 0.49648E+00 rms(prec ) = 0.50171E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3439 23.2698 3.0981 3.0981 2.0518 2.0518 1.9390 1.1228 1.1228 0.6394 0.6394 0.9767 0.9767 0.7851 0.7851 0.7571 0.7571 0.6714 0.6279 0.6279 0.4689 0.4689 0.1071 0.3338 0.3338 0.3112 0.3112 0.3019 0.3019 0.2684 0.2684 0.2577 0.2370 0.1961 0.2112 0.2135 0.1639 0.1558 0.1608 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.32668609 Ewald energy TEWEN = 357470.81878912 -Hartree energ DENC = -407601.74669294 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.51005215 PAW double counting = 61715.38543948 -60095.52182302 entropy T*S EENTRO = 0.00616717 eigenvalues EBANDS = -2312.58896863 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.85971725 eV energy without entropy = -413.86588442 energy(sigma->0) = -413.86177297 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14181 total energy-change (2. order) :-0.6035484E+00 (-0.1209073E-01) number of electron 674.0000011 magnetization 0.4897364 augmentation part 200.2121512 magnetization 0.7921266 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.234815 electrons x Angstroem Tr[quadrupol] -14258.066089 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001613 eV added-field ion interaction -4.652306 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46563E+00 rms(broyden)= 0.46563E+00 rms(prec ) = 0.47044E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3684 22.9635 3.6560 3.6560 2.0334 1.9796 1.9796 1.4128 1.4128 0.6394 0.6394 0.9833 0.9833 0.9677 0.9677 0.7614 0.7614 0.6638 0.6638 0.6308 0.5501 0.5501 0.1071 0.3860 0.3439 0.3115 0.3115 0.3109 0.3109 0.2926 0.2926 0.2591 0.2469 0.2371 0.1961 0.2112 0.2136 0.1639 0.1558 0.1607 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.99846371 Ewald energy TEWEN = 357470.81878912 -Hartree energ DENC = -407578.17977550 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.87984792 PAW double counting = 61708.07149159 -60088.18444419 entropy T*S EENTRO = 0.00501520 eigenvalues EBANDS = -2337.82328680 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.46326563 eV energy without entropy = -414.46828083 energy(sigma->0) = -414.46493737 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15897 total energy-change (2. order) :-0.1013856E+01 (-0.2072435E-01) number of electron 674.0000011 magnetization 0.4944925 augmentation part 200.3262189 magnetization 0.7010105 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.126843 electrons x Angstroem Tr[quadrupol] -14256.143108 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000471 eV added-field ion interaction -1.377741 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30232E+00 rms(broyden)= 0.30231E+00 rms(prec ) = 0.30649E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3717 23.1175 3.6989 3.6989 2.3429 2.3429 1.9603 1.4255 1.4255 0.6394 0.6394 0.9856 0.9856 1.0453 1.0453 0.7573 0.7573 0.6576 0.6576 0.5864 0.5864 0.5666 0.4494 0.4082 0.1071 0.3106 0.3106 0.3170 0.3170 0.2998 0.2998 0.2824 0.2592 0.2443 0.2375 0.1961 0.2112 0.2136 0.1639 0.1558 0.1607 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.27417111 Ewald energy TEWEN = 357470.81878912 -Hartree energ DENC = -407494.76696500 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.28571284 PAW double counting = 61660.01535728 -60039.82643038 entropy T*S EENTRO = 0.00291992 eigenvalues EBANDS = -2424.23130937 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.47712116 eV energy without entropy = -415.48004108 energy(sigma->0) = -415.47809447 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14344 total energy-change (2. order) :-0.7394378E+00 (-0.5026912E-02) number of electron 674.0000011 magnetization 0.3312134 augmentation part 200.2765999 magnetization 0.5687370 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.071227 electrons x Angstroem Tr[quadrupol] -14255.065890 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000148 eV added-field ion interaction -3.111324 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18109E+00 rms(broyden)= 0.18109E+00 rms(prec ) = 0.18787E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3678 23.5680 3.5997 3.5997 2.4876 2.4876 1.9367 1.4495 1.4495 1.0967 1.0967 1.0089 1.0089 0.6394 0.6394 0.7554 0.7554 0.6633 0.6633 0.6049 0.6049 0.5994 0.4631 0.4631 0.1071 0.3620 0.3114 0.3114 0.3193 0.3068 0.3068 0.2888 0.2888 0.2589 0.2411 0.2369 0.1961 0.2112 0.2135 0.1639 0.1558 0.1607 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.54091098 Ewald energy TEWEN = 357470.81878912 -Hartree energ DENC = -407464.35858051 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.32248980 PAW double counting = 61647.01005134 -60026.55980226 entropy T*S EENTRO = 0.00177601 eigenvalues EBANDS = -2452.94282676 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.21655896 eV energy without entropy = -416.21833497 energy(sigma->0) = -416.21715096 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12306 total energy-change (2. order) :-0.5310156E+00 (-0.1911816E-02) number of electron 674.0000011 magnetization 0.5349888 augmentation part 200.2232055 magnetization 0.8044524 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.047107 electrons x Angstroem Tr[quadrupol] -14254.695902 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000065 eV added-field ion interaction -2.760478 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12060E+00 rms(broyden)= 0.12060E+00 rms(prec ) = 0.12696E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3685 23.7807 3.6737 3.6737 2.5510 2.5510 1.8303 1.3836 1.3836 1.1372 1.1372 1.1495 1.1495 0.6394 0.6394 0.7797 0.7797 0.7312 0.7312 0.6501 0.6501 0.5854 0.5485 0.5485 0.1071 0.3914 0.3112 0.3112 0.3295 0.3295 0.3025 0.3025 0.2920 0.2770 0.2590 0.2413 0.2368 0.1961 0.2112 0.2136 0.1639 0.1558 0.1607 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.89184061 Ewald energy TEWEN = 357470.81878912 -Hartree energ DENC = -407454.99388045 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.72735059 PAW double counting = 61643.70441156 -60023.04332031 entropy T*S EENTRO = 0.00146022 eigenvalues EBANDS = -2462.80485923 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.74757457 eV energy without entropy = -416.74903479 energy(sigma->0) = -416.74806131 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14180 total energy-change (2. order) :-0.3600349E+00 (-0.4933200E-02) number of electron 674.0000011 magnetization 1.0125898 augmentation part 200.2345279 magnetization 1.2078329 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.010917 electrons x Angstroem Tr[quadrupol] -14253.621621 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction 0.704847 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84352E-01 rms(broyden)= 0.84348E-01 rms(prec ) = 0.87166E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3614 23.4272 3.7098 3.7098 2.7701 2.7701 1.8086 1.8086 1.4776 1.2554 1.2554 0.6394 0.6394 0.9899 0.9899 0.7803 0.7803 0.7124 0.7124 0.7027 0.7027 0.6093 0.6093 0.5334 0.4252 0.1071 0.3631 0.3112 0.3112 0.3235 0.3050 0.3050 0.3042 0.2826 0.2705 0.2591 0.1961 0.2404 0.2367 0.2112 0.2135 0.1639 0.1558 0.1607 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.35722642 Ewald energy TEWEN = 357470.81878912 -Hartree energ DENC = -407412.16212335 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.09939929 PAW double counting = 61626.06212422 -60005.05853844 entropy T*S EENTRO = 0.00114046 eigenvalues EBANDS = -2509.17626054 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.10760949 eV energy without entropy = -417.10874995 energy(sigma->0) = -417.10798965 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12663 total energy-change (2. order) : 0.3183036E+00 (-0.2068100E-02) number of electron 674.0000011 magnetization 1.2738176 augmentation part 200.2201769 magnetization 1.3342917 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.020449 electrons x Angstroem Tr[quadrupol] -14252.934972 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000012 eV added-field ion interaction 1.259305 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13119E+00 rms(broyden)= 0.13119E+00 rms(prec ) = 0.13332E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3512 23.3372 3.6707 3.6707 2.8710 2.8710 1.9167 1.9167 1.3334 1.3334 1.4200 0.6394 0.6394 1.0061 1.0061 0.7771 0.7771 0.7155 0.7155 0.7312 0.7312 0.6038 0.5713 0.5713 0.4494 0.4494 0.1071 0.3779 0.3114 0.3114 0.3204 0.3085 0.3085 0.2913 0.2913 0.2646 0.2592 0.1961 0.2407 0.2367 0.2112 0.2136 0.1639 0.1558 0.1607 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.91167548 Ewald energy TEWEN = 357470.81878912 -Hartree energ DENC = -407388.23251506 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.29108417 PAW double counting = 61627.05887523 -60005.83662069 entropy T*S EENTRO = -0.00005164 eigenvalues EBANDS = -2533.75117578 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.78930587 eV energy without entropy = -416.78925423 energy(sigma->0) = -416.78928865 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11012 total energy-change (2. order) : 0.8384039E-01 (-0.7117579E-03) number of electron 674.0000011 magnetization 1.2397946 augmentation part 200.1898120 magnetization 1.2101299 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.004662 electrons x Angstroem Tr[quadrupol] -14252.848110 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction 0.287104 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12961E+00 rms(broyden)= 0.12961E+00 rms(prec ) = 0.13098E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3648 23.7584 3.5041 3.5041 2.2249 2.2249 2.0575 1.3639 1.3639 1.4867 0.6349 0.6349 1.0287 0.8824 0.8824 0.6407 0.6407 0.6231 0.6231 0.5796 0.5796 0.3688 0.3688 0.3878 0.3878 0.1558 0.1607 0.1639 0.3315 0.3128 0.3050 0.2822 0.2822 0.1956 0.2149 0.2149 0.2122 0.2551 0.2551 0.2604 0.2381 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.93948702 Ewald energy TEWEN = 357470.81878912 -Hartree energ DENC = -407389.98025051 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.42293917 PAW double counting = 61639.81954850 -60018.53752506 entropy T*S EENTRO = -0.00044428 eigenvalues EBANDS = -2531.13864275 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.70546547 eV energy without entropy = -416.70502120 energy(sigma->0) = -416.70531738 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12888 total energy-change (2. order) :-0.4952503E+00 (-0.3241932E-02) number of electron 674.0000011 magnetization 0.8746113 augmentation part 200.1735700 magnetization 0.7908238 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.031700 electrons x Angstroem Tr[quadrupol] -14253.213064 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000029 eV added-field ion interaction -1.952164 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49749E-01 rms(broyden)= 0.49746E-01 rms(prec ) = 0.54216E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3634 24.0437 3.4760 3.4760 2.1272 2.1272 2.0967 2.0967 1.3652 1.3652 0.6396 0.6396 1.0398 0.8831 0.8831 0.6452 0.6452 0.6790 0.6790 0.6124 0.6124 0.4223 0.4223 0.3871 0.3525 0.3525 0.1558 0.1606 0.1639 0.3396 0.1954 0.2091 0.2091 0.2123 0.3128 0.3021 0.2821 0.2821 0.2502 0.2565 0.2594 0.2381 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.70018940 Ewald energy TEWEN = 357470.81878912 -Hartree energ DENC = -407409.28975635 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.11635573 PAW double counting = 61660.72982651 -60039.59652303 entropy T*S EENTRO = -0.00028990 eigenvalues EBANDS = -2509.62994059 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.20071582 eV energy without entropy = -417.20042591 energy(sigma->0) = -417.20061918 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11645 total energy-change (2. order) :-0.1924273E+00 (-0.9279203E-03) number of electron 674.0000011 magnetization 0.5602311 augmentation part 200.1839954 magnetization 0.5196233 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.056863 electrons x Angstroem Tr[quadrupol] -14253.258575 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000095 eV added-field ion interaction -3.332170 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39207E-01 rms(broyden)= 0.39206E-01 rms(prec ) = 0.40105E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3643 24.1467 3.4904 3.4904 2.2880 2.2880 2.1705 2.1705 1.3969 1.3969 0.6391 0.6391 0.8855 0.8855 0.9782 0.9782 0.6299 0.6299 0.6457 0.6457 0.5907 0.5907 0.4300 0.4300 0.3786 0.3786 0.1558 0.1608 0.1639 0.1737 0.1963 0.2107 0.2132 0.3285 0.3160 0.3160 0.2907 0.2907 0.2960 0.2584 0.2584 0.2365 0.2433 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.32011881 Ewald energy TEWEN = 357470.81878912 -Hartree energ DENC = -407413.64760188 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.98612984 PAW double counting = 61670.31088430 -60049.32390594 entropy T*S EENTRO = -0.00034920 eigenvalues EBANDS = -2503.80784149 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.39314312 eV energy without entropy = -417.39279392 energy(sigma->0) = -417.39302672 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11166 total energy-change (2. order) :-0.1733257E-01 (-0.6325162E-03) number of electron 674.0000011 magnetization 0.4373164 augmentation part 200.1919167 magnetization 0.4260330 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.069316 electrons x Angstroem Tr[quadrupol] -14253.027717 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000141 eV added-field ion interaction -3.855109 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54377E-01 rms(broyden)= 0.54377E-01 rms(prec ) = 0.56097E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3632 24.0751 3.4653 3.4653 3.2216 2.1053 2.1053 2.1369 1.3833 1.3833 0.6430 0.6430 1.1159 1.1159 0.8813 0.8813 0.6830 0.6830 0.6302 0.6302 0.6105 0.6105 0.4288 0.4288 0.4394 0.3881 0.1558 0.1639 0.1607 0.1782 0.3387 0.3387 0.3176 0.3176 0.2903 0.2903 0.2926 0.1965 0.2110 0.2132 0.2582 0.2582 0.2363 0.2438 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.79713400 Ewald energy TEWEN = 357470.81878912 -Hartree energ DENC = -407407.06308767 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.97145004 PAW double counting = 61673.42305223 -60052.48461917 entropy T*S EENTRO = -0.00012858 eigenvalues EBANDS = -2509.82369897 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.41047569 eV energy without entropy = -417.41034711 energy(sigma->0) = -417.41043283 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11658 total energy-change (2. order) :-0.4516299E-01 (-0.8505380E-03) number of electron 674.0000011 magnetization 0.3424299 augmentation part 200.2011248 magnetization 0.3182748 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.068969 electrons x Angstroem Tr[quadrupol] -14252.569871 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000139 eV added-field ion interaction -3.630003 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44182E-01 rms(broyden)= 0.44182E-01 rms(prec ) = 0.44872E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3875 23.9686 5.0125 3.4541 3.4541 2.1177 2.1177 2.0306 1.3682 1.3682 0.6421 0.6421 1.2065 1.2065 0.8891 0.8891 0.8762 0.6318 0.6318 0.6701 0.6701 0.5848 0.5848 0.4341 0.4341 0.3788 0.3788 0.1558 0.1608 0.1639 0.1732 0.1966 0.3240 0.3240 0.3231 0.2109 0.2132 0.3030 0.2867 0.2867 0.2891 0.2362 0.2437 0.2582 0.2582 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.02224134 Ewald energy TEWEN = 357470.81878912 -Hartree energ DENC = -407391.17261268 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.87277882 PAW double counting = 61673.03509272 -60052.05172849 entropy T*S EENTRO = -0.00036950 eigenvalues EBANDS = -2525.93046333 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.45563868 eV energy without entropy = -417.45526917 energy(sigma->0) = -417.45551551 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11790 total energy-change (2. order) :-0.6925051E-01 (-0.7106479E-03) number of electron 674.0000011 magnetization 0.1408048 augmentation part 200.2119061 magnetization 0.1078530 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.068178 electrons x Angstroem Tr[quadrupol] -14252.170111 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000136 eV added-field ion interaction -3.384946 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33166E-01 rms(broyden)= 0.33165E-01 rms(prec ) = 0.34885E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4015 21.7935 5.9374 3.2171 3.2171 2.0220 2.0220 1.8818 1.2613 1.2613 0.6669 0.6669 0.9644 0.9644 0.7855 0.7855 0.7843 0.7843 0.6053 0.6053 0.4586 0.4001 0.4001 0.4241 0.3504 0.1490 0.1558 0.1639 0.1606 0.1950 0.2090 0.3289 0.2881 0.2881 0.2986 0.2938 0.2355 0.2428 0.2735 0.2582 0.2582 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.26730157 Ewald energy TEWEN = 357470.81878912 -Hartree energ DENC = -407376.47627744 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.74190370 PAW double counting = 61672.03474696 -60051.01308781 entropy T*S EENTRO = -0.00004087 eigenvalues EBANDS = -2540.84885773 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.52488919 eV energy without entropy = -417.52484832 energy(sigma->0) = -417.52487557 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11360 total energy-change (2. order) :-0.6539590E-01 (-0.3658273E-03) number of electron 674.0000011 magnetization -0.0333305 augmentation part 200.2220372 magnetization -0.0323912 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.072418 electrons x Angstroem Tr[quadrupol] -14251.912409 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000153 eV added-field ion interaction -3.379417 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18988E-01 rms(broyden)= 0.18988E-01 rms(prec ) = 0.19786E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4418 22.0617 7.6992 3.2469 3.2469 1.9689 1.9689 2.0077 0.6666 0.6666 1.2607 1.2607 1.0602 1.0074 1.0074 0.7864 0.7864 0.7628 0.7628 0.5841 0.5841 0.4751 0.3871 0.3871 0.3699 0.1452 0.1558 0.1607 0.1639 0.3409 0.1951 0.2091 0.2881 0.2881 0.3091 0.2982 0.2939 0.2359 0.2416 0.2571 0.2571 0.2578 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.27281268 Ewald energy TEWEN = 357470.81878912 -Hartree energ DENC = -407366.78461848 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.63017981 PAW double counting = 61667.98644085 -60046.94540257 entropy T*S EENTRO = -0.00002787 eigenvalues EBANDS = -2550.51909195 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.59028509 eV energy without entropy = -417.59025722 energy(sigma->0) = -417.59027580 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10841 total energy-change (2. order) :-0.7834071E-01 (-0.1362463E-03) number of electron 674.0000011 magnetization -0.0487754 augmentation part 200.2166991 magnetization -0.0166881 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.081093 electrons x Angstroem Tr[quadrupol] -14251.823097 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000192 eV added-field ion interaction -3.542282 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12961E-01 rms(broyden)= 0.12961E-01 rms(prec ) = 0.14518E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4573 22.1295 8.8546 3.2568 3.2568 2.1993 1.9795 1.9795 1.2603 1.2603 1.3346 0.6688 0.6688 0.9413 0.9413 0.7971 0.7971 0.7691 0.7691 0.5957 0.5957 0.4873 0.4405 0.3843 0.3843 0.3709 0.1439 0.1557 0.1607 0.1639 0.3393 0.1952 0.2090 0.2920 0.2920 0.3115 0.2982 0.2805 0.2579 0.2579 0.2506 0.2360 0.2415 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.10990918 Ewald energy TEWEN = 357470.81878912 -Hartree energ DENC = -407364.09233947 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.54705982 PAW double counting = 61665.82261995 -60044.76085648 entropy T*S EENTRO = -0.00005122 eigenvalues EBANDS = -2553.06439002 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.66862580 eV energy without entropy = -417.66857458 energy(sigma->0) = -417.66860873 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10544 total energy-change (2. order) :-0.3978441E-01 (-0.7349813E-04) number of electron 674.0000011 magnetization 0.0191034 augmentation part 200.2078120 magnetization 0.0523139 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.086145 electrons x Angstroem Tr[quadrupol] -14251.802391 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000217 eV added-field ion interaction -3.505933 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10016E-01 rms(broyden)= 0.10016E-01 rms(prec ) = 0.11157E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4839 22.0812 10.4144 3.2361 3.2361 2.2731 2.0606 2.0606 1.5329 1.2672 1.2672 0.6719 0.6719 1.0049 0.8809 0.8809 0.7961 0.7961 0.7178 0.7178 0.5921 0.5921 0.4856 0.3841 0.3841 0.1422 0.3883 0.1557 0.1607 0.1639 0.1952 0.3500 0.2090 0.3283 0.2863 0.2863 0.3026 0.3026 0.2890 0.2357 0.2415 0.2491 0.2585 0.2569 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.14623301 Ewald energy TEWEN = 357470.81878912 -Hartree energ DENC = -407363.59315266 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.50883051 PAW double counting = 61663.79438486 -60042.69479088 entropy T*S EENTRO = -0.00006029 eigenvalues EBANDS = -2553.63927719 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.70841021 eV energy without entropy = -417.70834991 energy(sigma->0) = -417.70839011 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10548 total energy-change (2. order) :-0.1969102E-01 (-0.5924275E-04) number of electron 674.0000011 magnetization 0.0222671 augmentation part 200.1957264 magnetization 0.0342868 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.093470 electrons x Angstroem Tr[quadrupol] -14251.845160 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000256 eV added-field ion interaction -3.525161 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13424E-01 rms(broyden)= 0.13424E-01 rms(prec ) = 0.14441E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4747 22.1230 10.8836 3.1861 3.1861 2.3523 2.0245 2.0245 1.5767 1.2749 1.2749 0.6796 0.6796 1.0154 0.9275 0.9275 0.7965 0.7965 0.7119 0.7119 0.5989 0.5989 0.5145 0.5025 0.3810 0.3810 0.1409 0.3718 0.1557 0.1607 0.1639 0.1951 0.3379 0.2092 0.3242 0.2835 0.2835 0.3102 0.2987 0.2805 0.2593 0.2562 0.2357 0.2474 0.2418 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.12696666 Ewald energy TEWEN = 357470.81878912 -Hartree energ DENC = -407365.69036592 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.50506114 PAW double counting = 61663.94216650 -60042.81458820 entropy T*S EENTRO = -0.00018688 eigenvalues EBANDS = -2551.56657697 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.72810123 eV energy without entropy = -417.72791435 energy(sigma->0) = -417.72803893 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9739 total energy-change (2. order) :-0.4041838E-02 (-0.1012549E-04) number of electron 674.0000011 magnetization -0.0130445 augmentation part 200.1991128 magnetization -0.0044562 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.095400 electrons x Angstroem Tr[quadrupol] -14251.850794 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000266 eV added-field ion interaction -3.313300 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13167E-01 rms(broyden)= 0.13167E-01 rms(prec ) = 0.13665E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0859 11.1699 3.4472 2.6961 2.6961 2.5231 1.8986 1.8986 0.7853 0.7853 1.3002 1.3002 1.1785 1.1785 0.8838 0.8232 0.8232 0.5878 0.5878 0.5791 0.5731 0.5731 0.4485 0.4025 0.1366 0.3729 0.1557 0.1640 0.1607 0.3451 0.3040 0.3040 0.2895 0.2895 0.3014 0.2135 0.2817 0.2576 0.2354 0.2400 0.2434 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.33881718 Ewald energy TEWEN = 357470.81878912 -Hartree energ DENC = -407365.15849184 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.49713191 PAW double counting = 61662.58529686 -60041.46203817 entropy T*S EENTRO = -0.00014339 eigenvalues EBANDS = -2552.30213805 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.73214306 eV energy without entropy = -417.73199967 energy(sigma->0) = -417.73209527 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9846 total energy-change (2. order) :-0.3793230E-02 (-0.8954171E-05) number of electron 674.0000011 magnetization -0.0224843 augmentation part 200.2036431 magnetization -0.0097416 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.098721 electrons x Angstroem Tr[quadrupol] -14251.879579 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000285 eV added-field ion interaction -3.134109 eV (added to PSCEN) Broyden mixing: rms(total) = 0.93088E-02 rms(broyden)= 0.93088E-02 rms(prec ) = 0.98271E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0850 11.3060 2.7248 2.7248 3.2081 3.0144 1.8712 1.8712 0.7818 0.7818 1.2988 1.2988 1.2121 1.1822 1.1822 0.7841 0.7841 0.6243 0.5865 0.5865 0.5538 0.5538 0.5234 0.4271 0.3672 0.3672 0.1366 0.1556 0.1640 0.1607 0.3269 0.3269 0.2841 0.2841 0.3040 0.2943 0.2103 0.2584 0.2335 0.2393 0.2475 0.2438 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.51798932 Ewald energy TEWEN = 357470.81878912 -Hartree energ DENC = -407365.50332292 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.49492929 PAW double counting = 61662.35345627 -60041.25155712 entropy T*S EENTRO = -0.00017796 eigenvalues EBANDS = -2552.11667561 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.73593629 eV energy without entropy = -417.73575833 energy(sigma->0) = -417.73587697 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8235 total energy-change (2. order) :-0.1741863E-02 (-0.4034848E-05) number of electron 674.0000011 magnetization 0.0072134 augmentation part 200.2050930 magnetization 0.0215049 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.100918 electrons x Angstroem Tr[quadrupol] -14251.898441 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000298 eV added-field ion interaction -2.902748 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10691E-01 rms(broyden)= 0.10691E-01 rms(prec ) = 0.11066E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0875 11.5187 2.7182 2.7182 3.2262 2.9682 1.9060 1.9060 1.6506 0.7935 0.7935 1.3191 1.3191 1.1787 1.1787 0.7763 0.7763 0.6136 0.6136 0.5843 0.5843 0.5768 0.5768 0.4337 0.4337 0.3789 0.1366 0.1557 0.1640 0.1607 0.3470 0.1923 0.3250 0.2837 0.2837 0.3031 0.3000 0.2822 0.2180 0.2582 0.2360 0.2416 0.2432 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.74933759 Ewald energy TEWEN = 357470.81878912 -Hartree energ DENC = -407365.55619410 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.49239271 PAW double counting = 61661.21518058 -60040.11435521 entropy T*S EENTRO = -0.00010467 eigenvalues EBANDS = -2552.29335749 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.73767816 eV energy without entropy = -417.73757349 energy(sigma->0) = -417.73764327 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8350 total energy-change (2. order) :-0.1743510E-02 (-0.4687687E-05) number of electron 674.0000011 magnetization 0.0214441 augmentation part 200.2032425 magnetization 0.0257183 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.104468 electrons x Angstroem Tr[quadrupol] -14251.953136 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000319 eV added-field ion interaction -2.693171 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84404E-02 rms(broyden)= 0.84404E-02 rms(prec ) = 0.85905E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0907 11.5816 3.3428 2.7908 2.7908 2.8649 2.1567 1.9069 1.9069 0.7618 0.7618 1.3133 1.3133 1.1417 1.1417 0.7797 0.7797 0.7861 0.6148 0.6148 0.5915 0.5915 0.5402 0.5402 0.4546 0.3791 0.1374 0.1557 0.1606 0.1640 0.1795 0.3558 0.3350 0.2921 0.2921 0.3052 0.2983 0.2983 0.2831 0.2182 0.2579 0.2357 0.2432 0.2413 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.95889290 Ewald energy TEWEN = 357470.81878912 -Hartree energ DENC = -407367.24172821 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.50098031 PAW double counting = 61661.89167668 -60040.79566192 entropy T*S EENTRO = -0.00017312 eigenvalues EBANDS = -2550.82283075 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.73942167 eV energy without entropy = -417.73924855 energy(sigma->0) = -417.73936396 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9214 total energy-change (2. order) :-0.1242975E-02 (-0.1066803E-04) number of electron 674.0000011 magnetization 0.0220298 augmentation part 200.2009249 magnetization 0.0198728 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.108318 electrons x Angstroem Tr[quadrupol] -14252.036496 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000343 eV added-field ion interaction -2.146056 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44583E-02 rms(broyden)= 0.44581E-02 rms(prec ) = 0.46339E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0875 11.6736 3.1973 3.1973 2.7568 2.7568 2.3197 1.9208 1.9208 0.7721 0.7721 1.3027 1.3027 1.1886 1.1886 0.9048 0.7742 0.7742 0.6076 0.6076 0.6078 0.6078 0.5499 0.5499 0.4710 0.3851 0.1388 0.1557 0.1606 0.1640 0.1721 0.3526 0.3507 0.2170 0.2999 0.2999 0.2988 0.2988 0.3046 0.2836 0.2670 0.2578 0.2363 0.2412 0.2424 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.50598358 Ewald energy TEWEN = 357470.81878912 -Hartree energ DENC = -407369.40224578 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.51296472 PAW double counting = 61663.16012194 -60042.07387938 entropy T*S EENTRO = -0.00016334 eigenvalues EBANDS = -2549.21286883 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.74066464 eV energy without entropy = -417.74050131 energy(sigma->0) = -417.74061020 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7327 total energy-change (2. order) :-0.6114620E-03 (-0.2797962E-05) number of electron 674.0000011 magnetization 0.0056703 augmentation part 200.2024390 magnetization 0.0020719 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.111066 electrons x Angstroem Tr[quadrupol] -14251.848042 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000361 eV added-field ion interaction -6.177087 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23298E-02 rms(broyden)= 0.23296E-02 rms(prec ) = 0.26040E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0507 11.5441 2.8709 2.3017 2.3017 2.1697 1.8956 1.8956 1.3883 1.3883 1.1372 1.1372 0.9705 0.8255 0.8255 0.6630 0.6630 0.5721 0.5721 0.6625 0.6625 0.6180 0.4858 0.3731 0.3592 0.1410 0.3397 0.1558 0.1606 0.1639 0.1721 0.1941 0.3094 0.2979 0.2979 0.2839 0.2585 0.2518 0.2378 0.2378 0.2414 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.47493564 Ewald energy TEWEN = 357470.81878912 -Hartree energ DENC = -407370.04087884 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.51498325 PAW double counting = 61663.41826528 -60042.34211091 entropy T*S EENTRO = -0.00016828 eigenvalues EBANDS = -2544.53572469 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.74127611 eV energy without entropy = -417.74110783 energy(sigma->0) = -417.74122001 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6847 total energy-change (2. order) :-0.5673192E-03 (-0.1661433E-05) number of electron 674.0000011 magnetization -0.0097138 augmentation part 200.2036189 magnetization -0.0101292 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.113737 electrons x Angstroem Tr[quadrupol] -14251.774458 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000378 eV added-field ion interaction -8.022366 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18869E-02 rms(broyden)= 0.18867E-02 rms(prec ) = 0.25122E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0516 11.5936 2.7424 2.7424 2.3656 2.3656 1.7580 1.7580 1.3412 1.3412 1.1996 1.1996 1.2320 0.8782 0.8782 0.6665 0.6665 0.6916 0.5781 0.5781 0.6311 0.6056 0.4862 0.4183 0.1369 0.3668 0.1558 0.1608 0.1639 0.1706 0.1931 0.3459 0.3300 0.3047 0.2986 0.2907 0.2239 0.2739 0.2366 0.2413 0.2490 0.2576 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.62963907 Ewald energy TEWEN = 357470.81878912 -Hartree energ DENC = -407370.52564637 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.51555715 PAW double counting = 61663.43252495 -60042.36386971 entropy T*S EENTRO = -0.00016066 eigenvalues EBANDS = -2542.19931029 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.74184342 eV energy without entropy = -417.74168276 energy(sigma->0) = -417.74178987 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6496 total energy-change (2. order) :-0.5273222E-03 (-0.6334061E-06) number of electron 674.0000011 magnetization -0.0058408 augmentation part 200.2041023 magnetization -0.0027007 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.114223 electrons x Angstroem Tr[quadrupol] -14251.765934 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000382 eV added-field ion interaction -8.397433 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77331E-03 rms(broyden)= 0.77280E-03 rms(prec ) = 0.85437E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0541 11.6024 3.0929 2.3815 2.3815 2.6335 1.9484 1.9484 1.2777 1.2777 1.4277 1.1914 1.1914 0.8642 0.8642 0.6694 0.6694 0.7135 0.5805 0.5805 0.6181 0.6014 0.5223 0.4899 0.0991 0.4079 0.1557 0.1639 0.1608 0.1706 0.1931 0.3600 0.3456 0.3267 0.3047 0.2991 0.2884 0.2251 0.2369 0.2413 0.2608 0.2486 0.2559 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.25456854 Ewald energy TEWEN = 357470.81878912 -Hartree energ DENC = -407370.78975279 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.51517749 PAW double counting = 61663.12300821 -60042.05598062 entropy T*S EENTRO = -0.00015537 eigenvalues EBANDS = -2541.55865864 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.74237075 eV energy without entropy = -417.74221538 energy(sigma->0) = -417.74231896 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5759 total energy-change (2. order) :-0.2495890E-03 (-0.2507528E-06) number of electron 674.0000011 magnetization -0.0000557 augmentation part 200.2038273 magnetization 0.0021441 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.114487 electrons x Angstroem Tr[quadrupol] -14251.771653 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000383 eV added-field ion interaction -8.416876 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62137E-03 rms(broyden)= 0.62092E-03 rms(prec ) = 0.78325E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0506 11.6011 3.3236 2.3829 2.3829 2.5980 1.9208 1.9208 1.3045 1.3045 1.3950 1.2793 1.2793 0.8597 0.8251 0.7277 0.7277 0.7366 0.6149 0.6149 0.6262 0.5863 0.5863 0.4866 0.1029 0.4112 0.1557 0.1609 0.1639 0.1704 0.1899 0.3658 0.3417 0.3313 0.3313 0.3106 0.2999 0.2889 0.2231 0.2369 0.2413 0.2490 0.2607 0.2563 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.23512338 Ewald energy TEWEN = 357470.81878912 -Hartree energ DENC = -407371.05460075 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.51572922 PAW double counting = 61663.14040914 -60042.07260185 entropy T*S EENTRO = -0.00015535 eigenvalues EBANDS = -2541.27594657 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.74262034 eV energy without entropy = -417.74246499 energy(sigma->0) = -417.74256855 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5352 total energy-change (2. order) :-0.1734682E-03 (-0.2019680E-06) number of electron 674.0000011 magnetization -0.0008601 augmentation part 200.2033168 magnetization -0.0001599 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.114518 electrons x Angstroem Tr[quadrupol] -14251.792686 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000384 eV added-field ion interaction -8.077414 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50369E-03 rms(broyden)= 0.50316E-03 rms(prec ) = 0.66393E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0567 11.6071 3.4576 2.4092 2.4092 2.6319 1.9726 1.9726 1.5465 1.5465 1.3080 1.3080 1.2999 0.8755 0.8066 0.7436 0.7436 0.6953 0.6953 0.6206 0.6206 0.6442 0.6153 0.1020 0.4877 0.4521 0.3969 0.1558 0.1608 0.1639 0.1706 0.1865 0.3598 0.3453 0.3261 0.3066 0.3066 0.2995 0.2889 0.2145 0.2375 0.2413 0.2604 0.2485 0.2558 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.57458563 Ewald energy TEWEN = 357470.81878912 -Hartree energ DENC = -407371.30103090 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.51683790 PAW double counting = 61663.21337041 -60042.14446667 entropy T*S EENTRO = -0.00015780 eigenvalues EBANDS = -2541.37135481 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.74279380 eV energy without entropy = -417.74263600 energy(sigma->0) = -417.74274120 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4406 total energy-change (2. order) :-0.2183968E-03 (-0.1233672E-06) number of electron 674.0000011 magnetization -0.0016582 augmentation part 200.2032250 magnetization -0.0006721 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.114277 electrons x Angstroem Tr[quadrupol] -14251.812038 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000382 eV added-field ion interaction -7.719487 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51214E-03 rms(broyden)= 0.51163E-03 rms(prec ) = 0.69917E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0660 10.9429 3.9982 3.2802 2.0619 2.0619 1.9474 1.9474 1.4336 1.1302 1.1302 1.0501 0.9850 0.7826 0.6953 0.6953 0.7198 0.6189 0.6189 0.6213 0.1064 0.5129 0.4443 0.4443 0.1560 0.1607 0.1701 0.1893 0.3714 0.2051 0.3554 0.3472 0.3236 0.2374 0.2434 0.2480 0.2609 0.2571 0.3076 0.2843 0.2926 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.93251402 Ewald energy TEWEN = 357470.81878912 -Hartree energ DENC = -407371.45949275 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.51705543 PAW double counting = 61663.17905629 -60042.11003177 entropy T*S EENTRO = -0.00015889 eigenvalues EBANDS = -2541.57137696 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.74301220 eV energy without entropy = -417.74285331 energy(sigma->0) = -417.74295924 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4226 total energy-change (2. order) :-0.1535719E-03 (-0.9678129E-07) number of electron 674.0000011 magnetization -0.0009101 augmentation part 200.2031086 magnetization 0.0001715 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.114181 electrons x Angstroem Tr[quadrupol] -14251.830045 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000381 eV added-field ion interaction -7.372316 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36048E-03 rms(broyden)= 0.35974E-03 rms(prec ) = 0.42758E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0619 10.9438 4.2790 3.3489 2.0673 2.0673 2.0043 1.9289 1.4316 1.1275 1.1275 1.0585 1.0220 0.8131 0.7070 0.7070 0.6987 0.6223 0.6223 0.6262 0.5476 0.1030 0.4574 0.4574 0.3871 0.1560 0.1607 0.1702 0.1887 0.1975 0.3655 0.3552 0.3444 0.3176 0.3095 0.2925 0.2778 0.2381 0.2435 0.2599 0.2555 0.2486 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.27968567 Ewald energy TEWEN = 357470.81878912 -Hartree energ DENC = -407371.58790404 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.51730138 PAW double counting = 61663.17941231 -60042.11040036 entropy T*S EENTRO = -0.00015963 eigenvalues EBANDS = -2541.79052354 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.74316577 eV energy without entropy = -417.74300614 energy(sigma->0) = -417.74311256 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3101 total energy-change (2. order) :-0.6978973E-04 (-0.3840202E-07) number of electron 674.0000011 magnetization -0.0021860 augmentation part 200.2032072 magnetization -0.0013734 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.113912 electrons x Angstroem Tr[quadrupol] -14251.846971 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000380 eV added-field ion interaction -7.015090 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35548E-03 rms(broyden)= 0.35475E-03 rms(prec ) = 0.46118E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0626 10.9443 4.3172 3.3812 2.4586 2.1101 2.1101 1.7641 1.4412 1.1260 1.1260 1.2019 1.0447 0.8551 0.7238 0.7238 0.6671 0.6671 0.6733 0.6069 0.6069 0.1061 0.4736 0.4411 0.4411 0.1560 0.1607 0.1699 0.1912 0.1867 0.3721 0.3554 0.3495 0.2103 0.3240 0.2424 0.2424 0.2476 0.2615 0.2583 0.3061 0.2883 0.2968 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.63691325 Ewald energy TEWEN = 357470.81878912 -Hartree energ DENC = -407371.61431066 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.51703164 PAW double counting = 61663.13402418 -60042.06506141 entropy T*S EENTRO = -0.00015950 eigenvalues EBANDS = -2542.12109551 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.74323556 eV energy without entropy = -417.74307606 energy(sigma->0) = -417.74318240 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 73) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3975 total energy-change (2. order) :-0.6882799E-04 (-0.8199745E-07) number of electron 674.0000011 magnetization -0.0016783 augmentation part 200.2034395 magnetization -0.0005273 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.113461 electrons x Angstroem Tr[quadrupol] -14251.862089 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000377 eV added-field ion interaction -6.648757 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22551E-03 rms(broyden)= 0.22434E-03 rms(prec ) = 0.25657E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0706 10.9442 4.4185 3.5630 2.6429 2.1019 2.1019 1.6192 1.6192 1.4486 1.1415 1.1415 1.0275 0.9679 0.6801 0.6801 0.7491 0.7491 0.6753 0.6062 0.6062 0.5630 0.1047 0.4540 0.4540 0.4116 0.1559 0.1607 0.1692 0.1716 0.1909 0.1971 0.3516 0.3516 0.3553 0.3259 0.3093 0.2927 0.2812 0.2614 0.2590 0.2402 0.2431 0.2479 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.00324918 Ewald energy TEWEN = 357470.81878912 -Hartree energ DENC = -407371.60104044 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.51653463 PAW double counting = 61663.06519900 -60041.99644220 entropy T*S EENTRO = -0.00015770 eigenvalues EBANDS = -2542.50006929 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.74330439 eV energy without entropy = -417.74314669 energy(sigma->0) = -417.74325182 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 74) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3446 total energy-change (2. order) :-0.6317824E-04 (-0.4895564E-07) number of electron 674.0000011 magnetization -0.0007591 augmentation part 200.2034513 magnetization 0.0001057 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.113125 electrons x Angstroem Tr[quadrupol] -14251.879036 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000374 eV added-field ion interaction -6.291599 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21484E-03 rms(broyden)= 0.21362E-03 rms(prec ) = 0.26798E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0838 10.9449 4.7590 3.6605 2.7993 2.1712 2.1712 1.6447 1.6447 1.4941 1.1511 1.1511 1.1807 0.9828 0.8011 0.6844 0.6844 0.7314 0.7314 0.6201 0.6201 0.6133 0.4976 0.4976 0.1037 0.4193 0.1560 0.1606 0.1696 0.1723 0.1908 0.1966 0.3548 0.3548 0.3619 0.3532 0.3240 0.3085 0.2927 0.2797 0.2597 0.2597 0.2400 0.2430 0.2477 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.36040945 Ewald energy TEWEN = 357470.81878912 -Hartree energ DENC = -407371.66796091 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.51659836 PAW double counting = 61663.06895581 -60042.00007147 entropy T*S EENTRO = -0.00015755 eigenvalues EBANDS = -2542.79056369 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.74336757 eV energy without entropy = -417.74321002 energy(sigma->0) = -417.74331505 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 75) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) :-0.3940834E-04 (-0.3394982E-07) number of electron 674.0000011 magnetization 0.0014975 augmentation part 200.2033321 magnetization 0.0020401 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.112876 electrons x Angstroem Tr[quadrupol] -14251.896382 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000373 eV added-field ion interaction -5.940955 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19179E-03 rms(broyden)= 0.19042E-03 rms(prec ) = 0.23040E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0847 10.5869 5.1480 3.4003 2.1488 1.7116 1.7116 1.5276 1.5276 1.2326 1.1450 0.8207 0.8207 0.9933 0.8497 0.7953 0.7953 0.6624 0.6402 0.6402 0.5861 0.0884 0.5097 0.4375 0.4375 0.1600 0.1698 0.1723 0.3671 0.3601 0.1884 0.3357 0.3185 0.2974 0.2974 0.2301 0.2696 0.2602 0.2470 0.2470 0.2516 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.71105573 Ewald energy TEWEN = 357470.81878912 -Hartree energ DENC = -407371.74956423 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.51691334 PAW double counting = 61663.11537776 -60042.04630056 entropy T*S EENTRO = -0.00015862 eigenvalues EBANDS = -2543.06015284 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.74340698 eV energy without entropy = -417.74324836 energy(sigma->0) = -417.74335410 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 76) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2619 total energy-change (2. order) :-0.8900526E-05 (-0.1112787E-07) number of electron 674.0000011 magnetization 0.0014975 augmentation part 200.2033321 magnetization 0.0020401 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.112664 electrons x Angstroem Tr[quadrupol] -14251.913119 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000371 eV added-field ion interaction -5.593648 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.05836392 Ewald energy TEWEN = 357470.81878912 -Hartree energ DENC = -407371.77037902 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.51697989 PAW double counting = 61663.14525355 -60042.07600233 entropy T*S EENTRO = -0.00015951 eigenvalues EBANDS = -2543.38689482 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.74341588 eV energy without entropy = -417.74325637 energy(sigma->0) = -417.74336271 -------------------------------------------------------------------------------------------------------- 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 -73.8508 2 -73.8510 3 -73.8479 4 -73.8481 5 -73.8372 6 -73.8251 7 -73.8338 8 -73.8430 9 -73.8515 10 -73.8441 11 -73.8559 12 -73.8277 13 -73.8498 14 -73.8500 15 -73.8551 16 -73.8462 17 -74.3766 18 -74.3787 19 -74.3643 20 -74.3497 21 -74.3767 22 -74.3696 23 -74.3587 24 -74.3753 25 -74.3435 26 -74.3670 27 -74.3630 28 -74.3687 29 -74.3824 30 -74.3752 31 -74.3698 32 -74.3425 33 -74.3639 34 -74.3488 35 -74.3693 36 -74.3730 37 -74.3679 38 -74.3638 39 -74.3677 40 -74.3700 41 -74.3458 42 -74.3538 43 -74.3494 44 -74.3461 45 -74.3407 46 -74.3624 47 -74.3949 48 -74.3597 49 -73.8333 50 -73.8592 51 -73.8341 52 -73.8679 53 -74.2021 54 -73.8355 55 -73.8445 56 -73.8646 57 -73.8704 58 -73.8541 59 -73.8568 60 -73.8511 61 -73.8693 62 -73.8421 63 -73.8314 64 -73.8705 65 -40.5075 66 -39.8687 67 -39.4878 68 -40.6802 69 -77.1382 70 -77.0640 71 -77.0151 72 -76.1087 73 -95.1707 E-fermi : -0.1916 XC(G=0): -5.1149 alpha+bet : -5.3921 Fermi energy: -0.1916100068 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.7167 1.00000 2 -21.5944 1.00000 3 -21.2701 1.00000 4 -20.7133 1.00000 5 -12.7174 1.00000 6 -9.8064 1.00000 7 -9.7249 1.00000 8 -9.4153 1.00000 9 -8.4465 1.00000 10 -7.9780 1.00000 11 -7.9685 1.00000 12 -7.9654 1.00000 13 -7.9642 1.00000 14 -7.9607 1.00000 15 -7.9577 1.00000 16 -7.8262 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1.00000 171 -3.2828 1.00000 172 -3.2799 1.00000 173 -3.2736 1.00000 174 -3.2707 1.00000 175 -3.2270 1.00000 176 -3.2212 1.00000 177 -3.2177 1.00000 178 -3.2089 1.00000 179 -3.2066 1.00000 180 -3.2047 1.00000 181 -3.2021 1.00000 182 -3.1986 1.00000 183 -3.1981 1.00000 184 -3.1953 1.00000 185 -3.1928 1.00000 186 -3.1916 1.00000 187 -3.1893 1.00000 188 -3.1875 1.00000 189 -3.1873 1.00000 190 -3.1843 1.00000 191 -3.1794 1.00000 192 -3.1762 1.00000 193 -3.1756 1.00000 194 -3.1685 1.00000 195 -3.0792 1.00000 196 -3.0705 1.00000 197 -3.0608 1.00000 198 -3.0548 1.00000 199 -3.0525 1.00000 200 -3.0463 1.00000 201 -3.0335 1.00000 202 -3.0084 1.00000 203 -3.0003 1.00000 204 -2.9979 1.00000 205 -2.9904 1.00000 206 -2.9688 1.00000 207 -2.9499 1.00000 208 -2.9113 1.00000 209 -2.9047 1.00000 210 -2.9023 1.00000 211 -2.8882 1.00000 212 -2.8792 1.00000 213 -2.8715 1.00000 214 -2.8660 1.00000 215 -2.8503 1.00000 216 -2.7974 1.00000 217 -2.6896 1.00000 218 -2.5020 1.00000 219 -2.4934 1.00000 220 -2.4924 1.00000 221 -2.4873 1.00000 222 -2.4831 1.00000 223 -2.4802 1.00000 224 -2.4682 1.00000 225 -2.4230 1.00000 226 -2.4226 1.00000 227 -2.4176 1.00000 228 -2.4158 1.00000 229 -2.4116 1.00000 230 -2.4054 1.00000 231 -2.3680 1.00000 232 -2.3656 1.00000 233 -2.3582 1.00000 234 -2.3079 1.00000 235 -2.3004 1.00000 236 -2.2672 1.00000 237 -2.2249 1.00000 238 -2.2241 1.00000 239 -2.2141 1.00000 240 -2.2121 1.00000 241 -2.2093 1.00000 242 -2.1996 1.00000 243 -2.1355 1.00000 244 -2.1271 1.00000 245 -2.1252 1.00000 246 -2.1224 1.00000 247 -2.0732 1.00000 248 -2.0256 1.00000 249 -1.8497 1.00000 250 -1.8446 1.00000 251 -1.8422 1.00000 252 -1.8212 1.00000 253 -1.8186 1.00000 254 -1.8178 1.00000 255 -1.7888 1.00000 256 -1.7739 1.00000 257 -1.7638 1.00000 258 -1.7602 1.00000 259 -1.7501 1.00000 260 -1.7417 1.00000 261 -1.7390 1.00000 262 -1.7363 1.00000 263 -1.7161 1.00000 264 -1.7135 1.00000 265 -1.7109 1.00000 266 -1.7077 1.00000 267 -1.7052 1.00000 268 -1.7029 1.00000 269 -1.5521 1.00000 270 -1.5494 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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) -37.87138 E6 (eV) : -20.0340 E8 (eV) : -17.8374 % E8 : 47.10 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65238 1353.65238 1353.65238 Ewald 392954.60599392712.16119************ -247.30562 -170.08548 151.98944 Hartree403242.89853403022.41757************ -207.49499 -133.72236 108.80552 E(xc) -2991.87780 -2991.81984 -3010.22235 -0.15500 -0.23066 0.14997 Local ************************814931.80432 453.36679 305.27373 -253.82244 n-local 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-.184E+02 -.834E-04 0.102E-03 -.190E-02 ----------------------------------------------------------------------------------------------- -.345E+02 -.962E+01 0.296E+02 -.256E-12 0.995E-13 0.978E-11 0.345E+02 0.962E+01 -.302E+02 -.218E-03 0.469E-03 0.539E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 10.95838 6.34500 0.05967 -0.002053 0.000434 -0.046979 9.57305 8.74635 0.05962 0.004163 0.007154 -0.051026 8.18780 6.34535 0.06307 0.002543 0.003296 -0.015671 6.80162 8.74647 0.06300 -0.001533 0.000622 -0.013168 12.34345 3.94425 0.05968 -0.001623 0.002486 -0.047911 10.95878 1.54564 0.05886 0.000587 0.006309 -0.045188 9.57414 3.94450 0.06009 0.001668 0.004559 -0.036700 2.64279 1.54479 0.05797 0.000302 0.008698 -0.066113 15.11617 8.74645 0.06304 0.005756 0.002660 -0.009176 13.72931 6.34529 0.06208 -0.000823 0.006662 -0.032303 12.34372 8.74566 0.06195 -0.002620 0.005863 -0.033631 5.41554 6.34545 0.06105 0.003870 0.001427 -0.020476 8.18771 1.54469 0.05994 0.002719 0.006379 -0.039616 6.80192 3.94447 0.06345 0.003492 0.006938 -0.009742 5.41476 1.54421 0.06232 0.001353 0.002326 -0.032001 4.02862 3.94379 0.06224 0.004512 0.001355 -0.029898 12.34426 7.14471 2.35199 -0.000494 -0.007285 -0.030907 10.95833 4.74327 2.35196 -0.005858 -0.007745 -0.025072 9.57171 7.14706 2.35110 -0.009140 -0.002054 -0.024875 13.73363 4.74497 2.35150 -0.012852 -0.008408 -0.059236 10.95792 9.54460 2.35336 -0.000798 -0.004369 -0.020706 4.03156 2.34449 2.35303 -0.004420 -0.009146 -0.039799 8.18770 9.54518 2.34884 -0.000898 -0.001656 -0.040471 12.34543 2.34285 2.34988 -0.006685 -0.014712 -0.035525 8.18188 4.74629 2.35748 -0.003453 0.006075 -0.003578 6.79706 7.14058 2.36018 -0.008446 -0.001767 0.022387 5.41434 4.74552 2.35997 0.005170 -0.005054 -0.020840 15.11885 7.14096 2.35791 0.008498 0.003514 -0.001685 9.57178 2.34411 2.35247 0.003194 -0.009751 -0.029122 13.72896 9.54325 2.35212 -0.000661 -0.008019 -0.022876 6.79818 2.34457 2.35408 0.001874 -0.006900 -0.022598 16.50220 9.53872 2.35649 0.000703 -0.034295 0.011602 5.41829 3.13891 4.61244 0.008433 -0.020684 0.002007 4.02853 5.53732 4.60978 -0.021852 -0.009053 0.024468 2.64049 3.13763 4.59751 -0.047866 -0.019936 -0.008014 12.34034 5.53273 4.59751 -0.017895 -0.005282 0.019385 6.80271 0.73923 4.60225 0.007725 0.004389 0.048855 10.95524 7.93509 4.60214 0.000732 -0.008020 0.040113 4.02609 0.73728 4.60021 -0.003195 -0.000571 0.040574 13.72766 7.94021 4.60191 0.000904 0.010377 0.048058 9.57026 5.53254 4.60383 -0.011948 0.002881 0.062941 8.18722 3.14154 4.60639 0.022082 -0.004227 0.040158 6.79372 5.54119 4.62704 -0.001198 -0.000856 0.088809 10.95474 3.13615 4.60644 -0.010411 0.001830 0.061890 8.18521 7.93864 4.60242 0.009015 -0.008337 0.071317 1.25239 0.73731 4.59853 -0.007128 -0.011437 0.037492 5.41474 7.92250 4.63018 -0.003481 -0.045335 0.166276 9.57289 0.74040 4.59801 0.009846 -0.015516 0.047462 6.81194 3.90928 6.91213 -0.012446 -0.041220 -0.031956 5.41172 1.52018 6.89993 0.012025 0.000170 0.019869 4.01165 3.90250 6.88275 -0.034235 -0.069355 -0.104460 8.18355 1.52606 6.90969 -0.005571 0.001195 0.010038 5.39713 6.31831 6.94318 -0.012131 -0.114763 -0.035108 15.10238 8.74637 6.89369 0.001921 -0.004845 0.035777 13.69999 6.33359 6.88181 -0.022264 -0.013675 -0.039370 12.33555 8.73185 6.90052 -0.001444 0.015974 0.002543 2.63869 1.52438 6.89922 -0.003748 -0.006234 0.013900 12.33557 3.92497 6.90056 -0.014719 -0.002505 0.024307 10.95630 1.52860 6.90394 -0.016075 0.009163 0.009916 9.57270 3.92349 6.92782 0.000235 0.021448 -0.001946 9.56952 8.72731 6.90079 -0.011047 -0.006661 -0.000852 8.20210 6.32872 6.91271 -0.038989 -0.036152 0.050276 6.80791 8.73935 6.90048 -0.007060 -0.017539 0.032596 10.95416 6.32715 6.90377 -0.023228 -0.008090 0.006180 8.79324 3.24277 9.25064 0.097068 -0.297390 -1.165120 8.33799 5.59325 9.05647 0.140197 0.422782 0.392037 5.65952 5.14880 9.42381 0.009256 -0.352063 0.133260 5.45359 6.68237 9.45715 -0.088503 0.353930 0.285898 8.38134 5.71306 10.08575 -0.034055 0.114480 -0.850755 5.03586 5.87655 9.10604 0.001862 0.718639 -0.281800 8.86936 3.26900 10.22423 -0.545207 0.280716 0.866134 6.45676 4.14427 10.24470 0.816308 -0.368890 -0.039317 7.82831 4.39398 10.78895 -0.129963 -0.424932 0.749063 ----------------------------------------------------------------------------------- total drift: 0.000318 -0.000411 -0.002082 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.6147939295 eV energy without entropy= -455.6146344209 energy(sigma->0) = -455.61474076 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 7.203 7.792 2 0.375 0.215 7.202 7.792 3 0.375 0.214 7.203 7.792 4 0.375 0.214 7.203 7.792 5 0.375 0.214 7.204 7.793 6 0.375 0.213 7.205 7.794 7 0.375 0.214 7.204 7.793 8 0.375 0.214 7.204 7.793 9 0.375 0.214 7.202 7.792 10 0.375 0.214 7.203 7.792 11 0.376 0.215 7.202 7.792 12 0.376 0.213 7.203 7.792 13 0.375 0.214 7.203 7.792 14 0.375 0.214 7.202 7.792 15 0.375 0.215 7.202 7.792 16 0.375 0.214 7.203 7.792 17 0.366 0.275 7.197 7.838 18 0.366 0.274 7.196 7.836 19 0.366 0.274 7.198 7.838 20 0.365 0.274 7.201 7.840 21 0.366 0.275 7.197 7.838 22 0.366 0.274 7.198 7.838 23 0.366 0.274 7.199 7.839 24 0.366 0.274 7.196 7.836 25 0.365 0.273 7.201 7.839 26 0.366 0.274 7.197 7.836 27 0.366 0.274 7.198 7.838 28 0.366 0.274 7.197 7.837 29 0.366 0.274 7.195 7.835 30 0.366 0.275 7.197 7.838 31 0.366 0.274 7.198 7.838 32 0.365 0.273 7.201 7.839 33 0.366 0.274 7.198 7.838 34 0.366 0.274 7.200 7.841 35 0.366 0.275 7.198 7.839 36 0.366 0.275 7.198 7.839 37 0.366 0.273 7.198 7.837 38 0.365 0.273 7.198 7.837 39 0.366 0.273 7.198 7.837 40 0.366 0.274 7.198 7.838 41 0.365 0.272 7.201 7.838 42 0.365 0.273 7.199 7.837 43 0.366 0.273 7.198 7.837 44 0.366 0.273 7.200 7.839 45 0.366 0.273 7.202 7.840 46 0.366 0.273 7.198 7.838 47 0.367 0.275 7.191 7.833 48 0.366 0.273 7.199 7.838 49 0.372 0.214 7.217 7.803 50 0.376 0.215 7.202 7.794 51 0.374 0.212 7.217 7.802 52 0.377 0.218 7.202 7.797 53 0.357 0.241 7.167 7.766 54 0.375 0.214 7.209 7.798 55 0.374 0.212 7.212 7.798 56 0.376 0.216 7.201 7.793 57 0.376 0.216 7.201 7.793 58 0.376 0.215 7.203 7.793 59 0.376 0.215 7.202 7.793 60 0.378 0.220 7.208 7.807 61 0.376 0.216 7.200 7.793 62 0.380 0.221 7.215 7.817 63 0.375 0.213 7.208 7.796 64 0.376 0.216 7.201 7.793 65 1.164 0.668 0.356 2.188 66 1.092 0.607 0.304 2.004 67 1.138 0.778 0.350 2.266 68 1.180 0.636 0.357 2.173 69 0.151 0.632 0.000 0.783 70 0.148 0.639 0.000 0.787 71 0.151 0.633 0.000 0.784 72 0.152 0.629 0.000 0.782 73 0.517 0.674 0.099 1.290 -------------------------------------------------- tot 29.40 21.56 462.32 513.28 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): 6829.539 User time (sec): 5528.910 System time (sec): 1300.629 Elapsed time (sec): 6844.390 Maximum memory used (kb): 216696. Average memory used (kb): N/A Minor page faults: 225208 Major page faults: 0 Voluntary context switches: 3705