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 22:19:08 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 7 2.77 10 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 2.80 19 2.80 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 2.81 4 0.158 0.911 0.002- 8 2.77 2 2.77 9 2.77 12 2.77 6 2.77 3 2.77 23 2.79 32 2.80 26 2.81 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 2.80 18 2.80 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 2.80 29 2.80 32 2.81 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 2.80 29 2.80 25 2.81 8 0.158 0.161 0.002- 16 2.77 6 2.77 4 2.77 5 2.77 2 2.77 15 2.77 24 2.80 23 2.80 22 2.80 9 0.908 0.911 0.002- 13 2.77 4 2.77 6 2.77 12 2.77 11 2.77 10 2.77 30 2.80 32 2.80 28 2.80 10 0.908 0.661 0.002- 1 2.77 11 2.77 5 2.77 9 2.77 16 2.77 12 2.77 20 2.80 17 2.80 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 2.80 17 2.80 21 2.80 12 0.158 0.661 0.002- 3 2.77 4 2.77 14 2.77 9 2.77 10 2.77 16 2.77 28 2.80 26 2.80 27 2.81 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 2.80 30 2.80 31 2.80 14 0.408 0.411 0.002- 13 2.77 3 2.77 7 2.77 12 2.77 15 2.77 16 2.77 31 2.80 25 2.80 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 2.80 31 2.80 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 2.80 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 18 2.77 20 2.77 19 2.77 28 2.78 10 2.80 11 2.80 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 20 2.78 19 2.78 25 2.78 7 2.80 5 2.80 1 2.80 19 0.491 0.744 0.081- 38 2.76 45 2.76 23 2.77 21 2.77 17 2.77 25 2.77 41 2.77 26 2.78 18 2.78 3 2.79 2 2.80 1 2.80 20 0.992 0.494 0.081- 36 2.76 35 2.76 34 2.76 27 2.77 28 2.77 22 2.77 17 2.77 24 2.77 18 2.78 16 2.79 10 2.80 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 31 2.77 17 2.77 11 2.80 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 2.80 16 2.80 8 2.80 23 0.242 0.994 0.081- 39 2.76 46 2.76 19 2.77 21 2.77 24 2.77 45 2.77 32 2.77 22 2.77 26 2.78 4 2.79 2 2.80 8 2.80 24 0.992 0.244 0.081- 35 2.75 46 2.76 23 2.77 44 2.77 18 2.77 22 2.77 29 2.77 20 2.77 32 2.78 6 2.80 8 2.80 5 2.80 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 2.80 3 2.80 7 2.81 26 0.241 0.744 0.081- 45 2.76 28 2.76 27 2.76 25 2.77 32 2.77 47 2.77 43 2.77 19 2.78 23 2.78 12 2.80 3 2.81 4 2.81 27 0.241 0.494 0.081- 34 2.76 26 2.76 28 2.77 33 2.77 25 2.77 20 2.77 22 2.77 31 2.77 43 2.77 14 2.80 16 2.80 12 2.81 28 0.992 0.744 0.081- 40 2.76 34 2.76 26 2.76 27 2.77 32 2.77 20 2.77 17 2.78 30 2.78 47 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 24 2.77 31 2.77 30 2.77 25 2.78 32 2.78 13 2.80 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 2.78 28 2.78 9 2.80 11 2.80 13 2.80 31 0.491 0.244 0.081- 33 2.76 37 2.76 42 2.77 22 2.77 27 2.77 21 2.77 25 2.77 29 2.77 30 2.78 14 2.80 15 2.80 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 2.80 9 2.80 4 2.80 6 2.81 33 0.325 0.327 0.159- 31 2.76 27 2.77 22 2.77 43 2.77 37 2.77 42 2.77 51 2.77 34 2.77 39 2.78 35 2.78 49 2.79 50 2.80 34 0.075 0.577 0.159- 27 2.76 47 2.76 28 2.76 20 2.76 43 2.77 35 2.77 33 2.77 36 2.77 40 2.77 55 2.79 51 2.80 53 2.81 35 0.075 0.327 0.158- 24 2.75 22 2.76 20 2.76 51 2.77 36 2.77 44 2.77 46 2.77 39 2.77 34 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 55 2.77 34 2.77 40 2.78 64 2.80 58 2.81 37 0.575 0.077 0.158- 30 2.76 21 2.76 31 2.76 40 2.77 33 2.77 48 2.77 42 2.77 39 2.78 38 2.78 50 2.80 52 2.80 56 2.80 38 0.575 0.826 0.158- 19 2.76 17 2.76 21 2.77 45 2.77 36 2.77 40 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- 28 2.76 17 2.76 30 2.76 37 2.77 38 2.77 48 2.77 47 2.77 34 2.77 36 2.78 55 2.79 54 2.79 56 2.80 41 0.575 0.576 0.159- 25 2.76 42 2.76 18 2.76 44 2.77 36 2.77 38 2.77 19 2.77 45 2.78 43 2.78 64 2.80 62 2.80 60 2.82 42 0.575 0.327 0.159- 41 2.76 25 2.76 29 2.76 31 2.77 44 2.77 33 2.77 48 2.77 37 2.77 43 2.78 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 45 2.77 27 2.77 26 2.77 42 2.78 41 2.78 25 2.78 62 2.80 49 2.80 53 2.81 44 0.825 0.327 0.159- 29 2.76 42 2.77 48 2.77 41 2.77 36 2.77 24 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 0.159- 26 2.76 19 2.76 38 2.77 39 2.77 23 2.77 47 2.77 43 2.77 46 2.77 41 2.78 61 2.79 63 2.79 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 2.79 57 2.80 59 2.80 63 2.80 47 0.076 0.825 0.160- 43 2.75 34 2.76 45 2.77 26 2.77 40 2.77 28 2.78 63 2.78 54 2.78 46 2.79 48 2.79 32 2.80 53 2.81 48 0.825 0.077 0.158- 32 2.76 30 2.76 29 2.76 46 2.77 44 2.77 37 2.77 42 2.77 40 2.77 47 2.79 54 2.79 59 2.80 52 2.81 49 0.411 0.407 0.238- 52 2.75 60 2.76 50 2.77 42 2.79 62 2.79 53 2.79 33 2.79 51 2.80 43 2.80 50 0.409 0.158 0.238- 56 2.76 51 2.76 49 2.77 61 2.77 52 2.77 57 2.77 37 2.80 39 2.80 33 2.80 51 0.159 0.406 0.237- 57 2.74 50 2.76 58 2.76 35 2.77 33 2.77 53 2.78 34 2.80 49 2.80 55 2.81 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 0.657 0.239- 68 2.56 67 2.75 51 2.78 55 2.78 49 2.79 54 2.80 62 2.80 63 2.81 43 2.81 47 2.81 34 2.81 54 0.907 0.911 0.237- 52 2.75 59 2.76 56 2.77 47 2.78 40 2.79 63 2.79 55 2.79 48 2.79 53 2.80 55 0.906 0.660 0.237- 64 2.75 56 2.76 58 2.77 36 2.77 53 2.78 40 2.79 34 2.79 54 2.79 51 2.81 56 0.658 0.910 0.237- 50 2.76 55 2.76 61 2.77 54 2.77 52 2.77 64 2.77 38 2.80 40 2.80 37 2.80 57 0.159 0.159 0.237- 51 2.74 63 2.76 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- 51 2.76 60 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 44 2.80 46 2.80 60 0.659 0.409 0.238- 65 2.52 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 2.82 61 0.409 0.909 0.237- 63 2.76 62 2.76 56 2.77 50 2.77 64 2.77 57 2.77 45 2.79 38 2.80 39 2.81 62 0.410 0.659 0.238- 66 2.28 64 2.75 61 2.76 60 2.77 63 2.79 49 2.79 43 2.80 41 2.80 53 2.80 45 2.82 63 0.159 0.910 0.238- 57 2.76 61 2.76 59 2.77 47 2.78 62 2.79 54 2.79 45 2.79 46 2.80 53 2.81 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 2.80 38 2.81 65 0.625 0.337 0.317- 71 1.04 66 2.41 60 2.52 66 0.460 0.583 0.312- 69 0.99 62 2.28 65 2.41 67 0.241 0.535 0.324- 70 1.01 68 1.57 72 1.57 53 2.75 68 0.142 0.697 0.326- 70 0.97 67 1.57 53 2.56 69 0.457 0.598 0.346- 66 0.99 70 0.149 0.613 0.313- 68 0.97 67 1.01 71 0.627 0.340 0.353- 65 1.04 72 0.369 0.427 0.354- 67 1.57 73 0.478 0.458 0.372- 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) 0.658046080 0.660878100 0.001891630 0.408051270 0.911016980 0.001885890 0.408153140 0.660931610 0.002063030 0.158068990 0.911008600 0.002062630 0.907984990 0.410843540 0.001892570 0.908001310 0.161068710 0.001862040 0.658225450 0.410879460 0.001920070 0.157959790 0.160978190 0.001802050 0.908023820 0.911013800 0.002069550 0.907939910 0.660935890 0.002004470 0.657964220 0.910931690 0.001997890 0.158098870 0.660935130 0.001977500 0.658132130 0.160956500 0.001911140 0.408175380 0.410885200 0.002085410 0.408036920 0.160884390 0.002014870 0.158068860 0.410783410 0.002013670 0.741426510 0.744133900 0.080953060 0.741466170 0.494007630 0.080958200 0.491162340 0.744432550 0.080927400 0.991712490 0.494204860 0.080899900 0.491398410 0.994088530 0.081019670 0.241636880 0.244191170 0.080984170 0.241509490 0.994174010 0.080815620 0.991610810 0.243978450 0.080866940 0.490784730 0.494415490 0.081200670 0.241246080 0.743668330 0.081336880 0.241302780 0.494281950 0.081278770 0.991951920 0.743727260 0.081220010 0.741353240 0.244146330 0.080972270 0.741417920 0.993911510 0.080967460 0.491120160 0.244211100 0.081046050 0.991893240 0.993280160 0.081179730 0.325362950 0.326878380 0.158754840 0.074957880 0.576677240 0.158651030 0.074700530 0.326759930 0.158240950 0.824951860 0.576258660 0.158278730 0.575175560 0.077066320 0.158477120 0.574993250 0.826443890 0.158462260 0.324804150 0.076826890 0.158395420 0.824758330 0.827067300 0.158470040 0.575159510 0.576225190 0.158560220 0.575069940 0.327196910 0.158608640 0.324232770 0.577202060 0.159385050 0.824750190 0.326723840 0.158659820 0.324982540 0.826853170 0.158513590 0.074629220 0.076803930 0.158334100 0.076052620 0.824876180 0.159653410 0.824998540 0.077100600 0.158335720 0.410933580 0.406992740 0.237793380 0.409042870 0.158457670 0.237501210 0.158771320 0.406085730 0.236679240 0.658646540 0.159067310 0.237855480 0.158084640 0.657330530 0.238983310 0.906826520 0.910950220 0.237312150 0.905867410 0.659635910 0.236768360 0.657949600 0.909543540 0.237489890 0.158689580 0.158823270 0.237468830 0.908252260 0.408825600 0.237528780 0.908589510 0.159301990 0.237613420 0.659053940 0.408744160 0.238480530 0.408701250 0.908972230 0.237493110 0.410221630 0.658910750 0.238056560 0.159004460 0.910171980 0.237540320 0.658549900 0.658976350 0.237603970 0.624543980 0.336925700 0.317414940 0.460155090 0.583297120 0.312345350 0.241021720 0.535320270 0.324319530 0.141723470 0.696928120 0.325981730 0.457400690 0.597792730 0.346172590 0.148726460 0.612796440 0.312999650 0.626629280 0.340114060 0.353018000 0.369482760 0.427490000 0.353604520 0.477791560 0.458120060 0.371894390 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) 0.65804608 0.66087810 0.00189163 0.40805127 0.91101698 0.00188589 0.40815314 0.66093161 0.00206303 0.15806899 0.91100860 0.00206263 0.90798499 0.41084354 0.00189257 0.90800131 0.16106871 0.00186204 0.65822545 0.41087946 0.00192007 0.15795979 0.16097819 0.00180205 0.90802382 0.91101380 0.00206955 0.90793991 0.66093589 0.00200447 0.65796422 0.91093169 0.00199789 0.15809887 0.66093513 0.00197750 0.65813213 0.16095650 0.00191114 0.40817538 0.41088520 0.00208541 0.40803692 0.16088439 0.00201487 0.15806886 0.41078341 0.00201367 0.74142651 0.74413390 0.08095306 0.74146617 0.49400763 0.08095820 0.49116234 0.74443255 0.08092740 0.99171249 0.49420486 0.08089990 0.49139841 0.99408853 0.08101967 0.24163688 0.24419117 0.08098417 0.24150949 0.99417401 0.08081562 0.99161081 0.24397845 0.08086694 0.49078473 0.49441549 0.08120067 0.24124608 0.74366833 0.08133688 0.24130278 0.49428195 0.08127877 0.99195192 0.74372726 0.08122001 0.74135324 0.24414633 0.08097227 0.74141792 0.99391151 0.08096746 0.49112016 0.24421110 0.08104605 0.99189324 0.99328016 0.08117973 0.32536295 0.32687838 0.15875484 0.07495788 0.57667724 0.15865103 0.07470053 0.32675993 0.15824095 0.82495186 0.57625866 0.15827873 0.57517556 0.07706632 0.15847712 0.57499325 0.82644389 0.15846226 0.32480415 0.07682689 0.15839542 0.82475833 0.82706730 0.15847004 0.57515951 0.57622519 0.15856022 0.57506994 0.32719691 0.15860864 0.32423277 0.57720206 0.15938505 0.82475019 0.32672384 0.15865982 0.32498254 0.82685317 0.15851359 0.07462922 0.07680393 0.15833410 0.07605262 0.82487618 0.15965341 0.82499854 0.07710060 0.15833572 0.41093358 0.40699274 0.23779338 0.40904287 0.15845767 0.23750121 0.15877132 0.40608573 0.23667924 0.65864654 0.15906731 0.23785548 0.15808464 0.65733053 0.23898331 0.90682652 0.91095022 0.23731215 0.90586741 0.65963591 0.23676836 0.65794960 0.90954354 0.23748989 0.15868958 0.15882327 0.23746883 0.90825226 0.40882560 0.23752878 0.90858951 0.15930199 0.23761342 0.65905394 0.40874416 0.23848053 0.40870125 0.90897223 0.23749311 0.41022163 0.65891075 0.23805656 0.15900446 0.91017198 0.23754032 0.65854990 0.65897635 0.23760397 0.62454398 0.33692570 0.31741494 0.46015509 0.58329712 0.31234535 0.24102172 0.53532027 0.32431953 0.14172347 0.69692812 0.32598173 0.45740069 0.59779273 0.34617259 0.14872646 0.61279644 0.31299965 0.62662928 0.34011406 0.35301800 0.36948276 0.42749000 0.35360452 0.47779156 0.45812006 0.37189439 position of ions in cartesian coordinates (Angst): 10.95923380 6.34544484 0.05495642 9.57419879 8.74716228 0.05478966 8.18899281 6.34595861 0.05993600 6.80262420 8.74708182 0.05992438 12.34422736 3.94472902 0.05498373 10.95979435 1.54650701 0.05409676 9.57536784 3.94507391 0.05578267 2.64365846 1.54563788 0.05235390 15.11732600 8.74713175 0.06012542 13.73010165 6.34599971 0.05823469 12.34448546 8.74634337 0.05804353 5.41668604 6.34599241 0.05745115 8.18889812 1.54542962 0.05552323 6.80311995 3.94512902 0.06058619 5.41571821 1.54473725 0.05853684 4.02965012 3.94415168 0.05850197 12.34518841 7.14482839 2.35188175 10.95906598 4.74323202 2.35203108 9.57219054 7.14769589 2.35113627 13.73461483 4.74512573 2.35033733 10.95876293 9.54477676 2.35381694 4.03266474 2.34461030 2.35278558 8.18874372 9.54559750 2.34788879 12.34637027 2.34256786 2.34937976 8.18204729 4.74714810 2.35907542 6.79715795 7.14035821 2.36303265 5.41532599 4.74586591 2.36134442 15.12048398 7.14092402 2.35963730 9.57272066 2.34417976 2.35243985 13.72972252 9.54307709 2.35230011 6.79877098 2.34480166 2.35458334 16.50321708 9.53701516 2.35846707 5.41929946 3.13853452 4.61221122 4.02783105 5.53698725 4.60919529 2.63957407 3.13739721 4.59728148 12.34061770 5.53296824 4.59837908 6.80412616 0.73995504 4.60414278 10.95624097 7.93513072 4.60371107 4.02695652 0.73765615 4.60176920 13.72881687 7.94111641 4.60393709 9.57100977 5.53264688 4.60655704 8.18954124 3.14159289 4.60796376 6.79442573 5.54202633 4.63052034 10.95509835 3.13705070 4.60945066 8.18666646 7.93906044 4.60520233 1.25316522 0.73743569 4.59998771 5.41584640 7.92007830 4.63831685 9.57407818 0.74028418 4.60003477 6.81212218 3.90775542 6.90847155 5.41341868 1.52143702 6.89998331 4.01139687 3.89904674 6.87610309 8.18412871 1.52729050 6.91027570 5.39654636 6.31138271 6.94304189 15.10369921 8.74652129 6.89449066 13.69991768 6.33351790 6.87869224 12.33662823 8.73301500 6.89965443 2.63980388 1.52494734 6.89904259 12.33600420 3.92535370 6.90078428 10.95652195 1.52954378 6.90324328 9.57271630 3.92457175 6.92843491 9.57007008 8.72752954 6.89974798 8.20072341 6.32655525 6.91611756 6.80835790 8.73904899 6.90111954 10.95427735 6.32718511 6.90296873 8.79198594 3.23500422 9.22167001 8.33517033 5.60054827 9.07438619 5.63970373 5.13989682 9.42226502 5.43465894 6.69158040 9.47055594 8.38498825 5.73972839 10.05714915 5.04592073 5.88378705 9.09339519 8.83277996 3.26561737 10.25602483 6.46618666 4.10456060 10.27306465 7.83679148 4.39865623 10.80442951 -------------------------------------------------------------------------------------------------------- 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 4535 (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) : 0.4234726E+04 (-0.2539571E+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 244, dipolmoment 0.000000 0.000000 -0.000269 electrons x Angstroem Tr[quadrupol] -14250.701297 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.000516 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65186738 Ewald energy TEWEN = 357231.31041602 -Hartree energ DENC = -407715.85715761 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.59426574 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00332268 eigenvalues EBANDS = 2477.22755227 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4234.72617813 eV energy without entropy = 4234.72950081 energy(sigma->0) = 4234.72728569 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11000 total energy-change (2. order) :-0.4338777E+04 (-0.3935855E+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 244, dipolmoment 0.000000 0.000000 -0.000269 electrons x Angstroem Tr[quadrupol] -14250.701297 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.000516 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65186738 Ewald energy TEWEN = 357231.31041602 -Hartree energ DENC = -407715.85715761 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.59426574 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00650106 eigenvalues EBANDS = -1861.54649650 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -104.05104902 eV energy without entropy = -104.04454796 energy(sigma->0) = -104.04888200 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10248 total energy-change (2. order) :-0.3225022E+03 (-0.3019301E+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 244, dipolmoment 0.000000 0.000000 -0.000269 electrons x Angstroem Tr[quadrupol] -14250.701297 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.000516 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65186738 Ewald energy TEWEN = 357231.31041602 -Hartree energ DENC = -407715.85715761 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.59426574 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00999257 eigenvalues EBANDS = -2184.06520248 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.55326137 eV energy without entropy = -426.56325394 energy(sigma->0) = -426.55659223 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11016 total energy-change (2. order) :-0.8545381E+01 (-0.8435137E+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 244, dipolmoment 0.000000 0.000000 -0.000269 electrons x Angstroem Tr[quadrupol] -14250.701297 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.000516 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65186738 Ewald energy TEWEN = 357231.31041602 -Hartree energ DENC = -407715.85715761 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.59426574 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01410886 eigenvalues EBANDS = -2192.61469993 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.09864253 eV energy without entropy = -435.11275139 energy(sigma->0) = -435.10334548 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10912 total energy-change (2. order) :-0.2906563E+00 (-0.2896845E+00) number of electron 674.0000010 magnetization 69.7920465 augmentation part 188.6802128 magnetization 54.5727563 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 -0.000269 electrons x Angstroem Tr[quadrupol] -14250.701297 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.000516 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99433E+01 rms(broyden)= 0.99429E+01 rms(prec ) = 0.10010E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65186738 Ewald energy TEWEN = 357231.31041602 -Hartree energ DENC = -407715.85715761 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.59426574 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01427005 eigenvalues EBANDS = -2192.90551744 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.38929885 eV energy without entropy = -435.40356890 energy(sigma->0) = -435.39405553 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9724 total energy-change (2. order) : 0.5612441E+02 (-0.1138530E+02) number of electron 674.0000011 magnetization 66.4121819 augmentation part 198.4960937 magnetization 48.1933193 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.002897 electrons x Angstroem Tr[quadrupol] -14241.615763 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.048782 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67501E+01 rms(broyden)= 0.67499E+01 rms(prec ) = 0.69306E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0622 1.0622 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.70116501 Ewald energy TEWEN = 357231.31041602 -Hartree energ DENC = -406985.19383937 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 377.76027638 PAW double counting = 52081.44324350 -50372.76359156 entropy T*S EENTRO = 0.00249210 eigenvalues EBANDS = -2784.47568363 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.26488824 eV energy without entropy = -379.26738034 energy(sigma->0) = -379.26571894 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9833 total energy-change (2. order) :-0.1120836E+03 (-0.1527051E+02) number of electron 674.0000011 magnetization 63.2520422 augmentation part 194.6030759 magnetization 52.7352838 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.005360 electrons x Angstroem Tr[quadrupol] -14266.714608 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction 0.154204 eV (added to PSCEN) Broyden mixing: rms(total) = 0.88700E+01 rms(broyden)= 0.88698E+01 rms(prec ) = 0.98459E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8896 1.4196 0.3596 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.80658681 Ewald energy TEWEN = 357231.31041602 -Hartree energ DENC = -407815.43488806 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.30165691 PAW double counting = 57268.75441498 -55606.51811793 entropy T*S EENTRO = -0.00743579 eigenvalues EBANDS = -2006.51174666 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -491.34848041 eV energy without entropy = -491.34104461 energy(sigma->0) = -491.34600181 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9699 total energy-change (2. order) : 0.1141750E+03 (-0.5629906E+01) number of electron 674.0000011 magnetization 60.4976516 augmentation part 201.6429195 magnetization 44.8743447 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.292668 electrons x Angstroem Tr[quadrupol] -14251.877889 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002506 eV added-field ion interaction -4.927795 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22075E+01 rms(broyden)= 0.22072E+01 rms(prec ) = 0.22864E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9884 1.9962 0.6400 0.3290 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.72208224 Ewald energy TEWEN = 357231.31041602 -Hartree energ DENC = -407188.14241211 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.75051720 PAW double counting = 60479.79014750 -58852.60623549 entropy T*S EENTRO = -0.00580071 eigenvalues EBANDS = -2484.94281282 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.17346485 eV energy without entropy = -377.16766414 energy(sigma->0) = -377.17153128 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10014 total energy-change (2. order) :-0.1002297E+02 (-0.1429727E+01) number of electron 674.0000011 magnetization 59.7786521 augmentation part 201.2996195 magnetization 43.1904773 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.502988 electrons x Angstroem Tr[quadrupol] -14254.711549 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007401 eV added-field ion interaction 18.974149 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34366E+01 rms(broyden)= 0.34365E+01 rms(prec ) = 0.44619E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8464 2.0480 0.7047 0.3164 0.3164 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.61913078 Ewald energy TEWEN = 357231.31041602 -Hartree energ DENC = -407257.30659722 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.85761101 PAW double counting = 61564.17994128 -59940.74565041 entropy T*S EENTRO = 0.00565809 eigenvalues EBANDS = -2445.06758111 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.19643825 eV energy without entropy = -387.20209634 energy(sigma->0) = -387.19832428 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10244 total energy-change (2. order) :-0.1487470E+02 (-0.8716048E+00) number of electron 674.0000011 magnetization 58.0345517 augmentation part 200.6425609 magnetization 44.7562755 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -1.380620 electrons x Angstroem Tr[quadrupol] -14251.163637 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.055764 eV added-field ion interaction -35.603910 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46086E+01 rms(broyden)= 0.46084E+01 rms(prec ) = 0.62408E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7910 2.1576 0.9401 0.4293 0.3424 0.0858 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1317.99270948 Ewald energy TEWEN = 357231.31041602 -Hartree energ DENC = -407248.38824213 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.81984600 PAW double counting = 61708.37843555 -60085.32035644 entropy T*S EENTRO = -0.02363163 eigenvalues EBANDS = -2412.79094938 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.07113922 eV energy without entropy = -402.04750759 energy(sigma->0) = -402.06326201 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10156 total energy-change (2. order) : 0.2455166E+02 (-0.3903590E+00) number of electron 674.0000011 magnetization 56.1200387 augmentation part 200.7379712 magnetization 39.5610443 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.091496 electrons x Angstroem Tr[quadrupol] -14254.989105 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000245 eV added-field ion interaction -2.905514 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13100E+01 rms(broyden)= 0.13096E+01 rms(prec ) = 0.14056E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7700 2.1370 1.1120 0.6628 0.3147 0.3147 0.0791 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.74662418 Ewald energy TEWEN = 357231.31041602 -Hartree energ DENC = -407317.89597457 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.12935597 PAW double counting = 62032.99855564 -60411.55997669 entropy T*S EENTRO = 0.00735891 eigenvalues EBANDS = -2351.20646845 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.51947570 eV energy without entropy = -377.52683460 energy(sigma->0) = -377.52192867 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10030 total energy-change (2. order) :-0.2755856E+01 (-0.1406584E+00) number of electron 674.0000011 magnetization 54.5300447 augmentation part 200.6478247 magnetization 38.1194729 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.175223 electrons x Angstroem Tr[quadrupol] -14254.908736 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000898 eV added-field ion interaction -3.995923 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11374E+01 rms(broyden)= 0.11373E+01 rms(prec ) = 0.11771E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7310 2.1216 1.1491 0.8276 0.3476 0.2957 0.2957 0.0793 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.65556173 Ewald energy TEWEN = 357231.31041602 -Hartree energ DENC = -407327.10188978 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.50762930 PAW double counting = 62086.05867497 -60464.65204358 entropy T*S EENTRO = -0.00847409 eigenvalues EBANDS = -2340.99583912 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.27533124 eV energy without entropy = -380.26685715 energy(sigma->0) = -380.27250654 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10171 total energy-change (2. order) :-0.1801744E+01 (-0.5823863E-01) number of electron 674.0000011 magnetization 52.2484523 augmentation part 200.6222798 magnetization 36.1452387 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.193699 electrons x Angstroem Tr[quadrupol] -14255.114514 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001098 eV added-field ion interaction -1.527628 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92779E+00 rms(broyden)= 0.92777E+00 rms(prec ) = 0.96435E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7369 2.1499 1.0735 1.0735 0.5761 0.3503 0.3503 0.2422 0.0793 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.12365760 Ewald energy TEWEN = 357231.31041602 -Hartree energ DENC = -407332.62117684 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.44409508 PAW double counting = 62073.82165750 -60452.39692797 entropy T*S EENTRO = -0.00627748 eigenvalues EBANDS = -2338.70315220 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.07707499 eV energy without entropy = -382.07079751 energy(sigma->0) = -382.07498250 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10413 total energy-change (2. order) :-0.3846275E+01 (-0.6186641E-01) number of electron 674.0000011 magnetization 48.2316918 augmentation part 200.5570807 magnetization 32.7437850 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.228722 electrons x Angstroem Tr[quadrupol] -14255.317557 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001530 eV added-field ion interaction -9.992874 eV (added to PSCEN) Broyden mixing: rms(total) = 0.95320E+00 rms(broyden)= 0.95318E+00 rms(prec ) = 0.10144E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7505 2.1820 1.2383 1.2383 0.7894 0.3640 0.3640 0.0793 0.2791 0.2198 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.65797846 Ewald energy TEWEN = 357231.31041602 -Hartree energ DENC = -407355.22013590 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.97850960 PAW double counting = 62078.90872898 -60457.86334391 entropy T*S EENTRO = -0.00691413 eigenvalues EBANDS = -2308.63922288 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.92335045 eV energy without entropy = -385.91643632 energy(sigma->0) = -385.92104574 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11357 total energy-change (2. order) :-0.4502317E+01 (-0.1262264E+00) number of electron 674.0000011 magnetization 44.0998237 augmentation part 200.3459140 magnetization 29.0432531 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.234574 electrons x Angstroem Tr[quadrupol] -14256.616304 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001610 eV added-field ion interaction -14.447865 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69778E+00 rms(broyden)= 0.69777E+00 rms(prec ) = 0.74113E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7938 2.0060 2.0060 1.1694 0.9613 0.5316 0.0793 0.3460 0.3460 0.2798 0.2125 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.20290806 Ewald energy TEWEN = 357231.31041602 -Hartree energ DENC = -407403.95688286 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 360.16698774 PAW double counting = 62058.25731452 -60437.55479992 entropy T*S EENTRO = -0.00998264 eigenvalues EBANDS = -2256.79226163 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.42566740 eV energy without entropy = -390.41568476 energy(sigma->0) = -390.42233985 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11835 total energy-change (2. order) :-0.5487974E+01 (-0.1672455E+00) number of electron 674.0000011 magnetization 38.7377789 augmentation part 200.1774867 magnetization 24.8776188 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.214311 electrons x Angstroem Tr[quadrupol] -14257.694974 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001344 eV added-field ion interaction -14.478648 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62151E+00 rms(broyden)= 0.62149E+00 rms(prec ) = 0.64967E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8645 2.5881 2.5881 1.0222 0.9521 0.6858 0.4651 0.0793 0.3285 0.3285 0.2607 0.2109 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.17239162 Ewald energy TEWEN = 357231.31041602 -Hartree energ DENC = -407436.32077107 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.57663974 PAW double counting = 61921.27840056 -60300.02588870 entropy T*S EENTRO = -0.01358879 eigenvalues EBANDS = -2226.84187406 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -395.91364138 eV energy without entropy = -395.90005258 energy(sigma->0) = -395.90911178 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12377 total energy-change (2. order) :-0.5668657E+01 (-0.2585417E+00) number of electron 674.0000011 magnetization 34.2316129 augmentation part 200.1280833 magnetization 22.3575612 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.174494 electrons x Angstroem Tr[quadrupol] -14258.647079 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000891 eV added-field ion interaction -11.268023 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60515E+00 rms(broyden)= 0.60513E+00 rms(prec ) = 0.62652E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9788 4.2465 2.4159 1.0591 0.9286 0.9286 0.6331 0.0793 0.3391 0.3391 0.3107 0.2545 0.2105 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.38346970 Ewald energy TEWEN = 357231.31041602 -Hartree energ DENC = -407452.80627431 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.13635105 PAW double counting = 61686.49094504 -60064.14487197 entropy T*S EENTRO = -0.01726735 eigenvalues EBANDS = -2216.88569947 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.58229798 eV energy without entropy = -401.56503063 energy(sigma->0) = -401.57654220 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11945 total energy-change (2. order) :-0.3670610E+01 (-0.1740495E+00) number of electron 674.0000011 magnetization 30.3991940 augmentation part 200.1325273 magnetization 20.1159728 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.167440 electrons x Angstroem Tr[quadrupol] -14259.009250 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000820 eV added-field ion interaction -10.312960 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66232E+00 rms(broyden)= 0.66230E+00 rms(prec ) = 0.68957E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0425 5.5915 2.3704 1.0446 1.0446 1.0473 0.6505 0.0793 0.3435 0.3435 0.3347 0.2611 0.2092 0.2325 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.33860271 Ewald energy TEWEN = 357231.31041602 -Hartree energ DENC = -407452.18333925 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.82365219 PAW double counting = 61560.00122771 -59937.10489126 entropy T*S EENTRO = -0.00745685 eigenvalues EBANDS = -2220.38175217 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.25290758 eV energy without entropy = -405.24545074 energy(sigma->0) = -405.25042197 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11678 total energy-change (2. order) :-0.3013346E+01 (-0.1147286E+00) number of electron 674.0000011 magnetization 27.2821748 augmentation part 200.0768734 magnetization 18.1482266 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.177071 electrons x Angstroem Tr[quadrupol] -14259.091147 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000917 eV added-field ion interaction -9.849516 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55980E+00 rms(broyden)= 0.55979E+00 rms(prec ) = 0.57015E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1032 6.9329 2.3261 1.1198 1.1198 0.9983 0.5738 0.5738 0.0793 0.3916 0.3460 0.3131 0.2620 0.2100 0.1981 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.80194992 Ewald energy TEWEN = 357231.31041602 -Hartree energ DENC = -407445.28846028 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.49973667 PAW double counting = 61500.75818095 -59877.62654408 entropy T*S EENTRO = -0.01130639 eigenvalues EBANDS = -2228.66085945 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.26625333 eV energy without entropy = -408.25494694 energy(sigma->0) = -408.26248453 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11406 total energy-change (2. order) :-0.2633010E+01 (-0.7457794E-01) number of electron 674.0000011 magnetization 23.6609385 augmentation part 200.0398133 magnetization 15.7035040 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.195541 electrons x Angstroem Tr[quadrupol] -14258.938092 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001119 eV added-field ion interaction -10.293478 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54396E+00 rms(broyden)= 0.54395E+00 rms(prec ) = 0.56005E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1622 8.1278 2.2980 1.1992 1.1992 0.8564 0.8564 0.7627 0.4379 0.0793 0.3247 0.3247 0.3105 0.2539 0.2102 0.1914 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.35778656 Ewald energy TEWEN = 357231.31041602 -Hartree energ DENC = -407431.22052625 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.25629796 PAW double counting = 61498.06785031 -59875.04829778 entropy T*S EENTRO = -0.02174104 eigenvalues EBANDS = -2242.55168213 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.89926304 eV energy without entropy = -410.87752200 energy(sigma->0) = -410.89201603 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11805 total energy-change (2. order) :-0.2336669E+01 (-0.7817866E-01) number of electron 674.0000011 magnetization 20.6883090 augmentation part 200.0394461 magnetization 14.6095126 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.151246 electrons x Angstroem Tr[quadrupol] -14258.612156 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000669 eV added-field ion interaction -7.059229 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58447E+00 rms(broyden)= 0.58446E+00 rms(prec ) = 0.59460E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1677 8.8217 2.3050 1.2619 1.2619 0.9339 0.9339 0.7525 0.4906 0.0793 0.3231 0.3231 0.3139 0.2434 0.2434 0.2101 0.1852 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.59248544 Ewald energy TEWEN = 357231.31041602 -Hartree energ DENC = -407402.62591151 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.09665337 PAW double counting = 61497.08540908 -59874.24386852 entropy T*S EENTRO = -0.03179819 eigenvalues EBANDS = -2274.36995109 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.23593210 eV energy without entropy = -413.20413392 energy(sigma->0) = -413.22533271 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11083 total energy-change (2. order) :-0.9623095E+00 (-0.3124619E-01) number of electron 674.0000011 magnetization 19.5976686 augmentation part 200.0664712 magnetization 14.9832916 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.136266 electrons x Angstroem Tr[quadrupol] -14258.199558 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000543 eV added-field ion interaction -5.953479 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60184E+00 rms(broyden)= 0.60184E+00 rms(prec ) = 0.60825E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1036 8.8606 2.3060 1.2628 1.2628 0.9369 0.9369 0.7525 0.4906 0.0793 0.3220 0.3220 0.3126 0.2385 0.2385 0.2098 0.1835 0.0462 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.69836053 Ewald energy TEWEN = 357231.31041602 -Hartree energ DENC = -407378.31627411 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.10198543 PAW double counting = 61463.49919634 -59840.57101135 entropy T*S EENTRO = -0.02838012 eigenvalues EBANDS = -2299.84316761 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.19824155 eV energy without entropy = -414.16986143 energy(sigma->0) = -414.18878151 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10358 total energy-change (2. order) :-0.3290693E+00 (-0.5415655E-02) number of electron 674.0000011 magnetization 19.2865945 augmentation part 200.0759048 magnetization 15.1931645 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.133021 electrons x Angstroem Tr[quadrupol] -14258.058334 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000518 eV added-field ion interaction -5.414798 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59946E+00 rms(broyden)= 0.59946E+00 rms(prec ) = 0.60427E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0609 8.8107 2.3047 1.2682 1.2682 0.9416 0.9416 0.7501 0.4979 0.2240 0.0793 0.3225 0.3225 0.3129 0.2479 0.2479 0.2098 0.1816 0.1642 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.23706796 Ewald energy TEWEN = 357231.31041602 -Hartree energ DENC = -407370.61362180 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.74954689 PAW double counting = 61449.10454034 -59826.12692981 entropy T*S EENTRO = -0.02413090 eigenvalues EBANDS = -2308.11483289 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.52731088 eV energy without entropy = -414.50317998 energy(sigma->0) = -414.51926725 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10676 total energy-change (2. order) :-0.8199786E-01 (-0.1326223E-02) number of electron 674.0000011 magnetization 19.1200369 augmentation part 200.0738408 magnetization 15.1874237 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.133143 electrons x Angstroem Tr[quadrupol] -14258.033342 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000519 eV added-field ion interaction -5.419784 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60364E+00 rms(broyden)= 0.60364E+00 rms(prec ) = 0.60863E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0336 8.7352 2.3033 1.2743 1.2743 0.9502 0.9502 0.5740 0.7485 0.5037 0.0793 0.3181 0.3181 0.3121 0.2389 0.2389 0.2423 0.2117 0.1963 0.1688 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.23208048 Ewald energy TEWEN = 357231.31041602 -Hartree energ DENC = -407369.35035970 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.66761149 PAW double counting = 61444.79928269 -59821.80520382 entropy T*S EENTRO = -0.02247123 eigenvalues EBANDS = -2309.39129798 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.60930874 eV energy without entropy = -414.58683752 energy(sigma->0) = -414.60181833 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11033 total energy-change (2. order) :-0.2912716E-01 (-0.3246274E-03) number of electron 674.0000011 magnetization 23.0389424 augmentation part 200.0718184 magnetization 19.1960009 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.132159 electrons x Angstroem Tr[quadrupol] -14258.024604 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000511 eV added-field ion interaction -5.379735 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60568E+00 rms(broyden)= 0.60568E+00 rms(prec ) = 0.61052E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1320 8.2804 2.9017 2.2485 1.3409 1.3409 0.9948 0.9948 0.7901 0.6110 0.6110 0.0793 0.3969 0.3316 0.3316 0.3215 0.2522 0.2522 0.2103 0.1880 0.1621 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.27213679 Ewald energy TEWEN = 357231.31041602 -Hartree energ DENC = -407368.83022824 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.63664892 PAW double counting = 61442.57353043 -59819.57141603 entropy T*S EENTRO = -0.02148210 eigenvalues EBANDS = -2309.95867500 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.63843590 eV energy without entropy = -414.61695380 energy(sigma->0) = -414.63127520 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15471 total energy-change (2. order) : 0.4541974E+00 (-0.1160412E-01) number of electron 674.0000011 magnetization 27.0087395 augmentation part 200.0893596 magnetization 20.7786423 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.157167 electrons x Angstroem Tr[quadrupol] -14258.308911 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000723 eV added-field ion interaction -6.397730 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53243E+00 rms(broyden)= 0.53242E+00 rms(prec ) = 0.54370E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2205 8.0657 5.3315 2.0861 1.5998 1.5998 1.0293 1.0293 0.8139 0.6257 0.6257 0.0793 0.3917 0.3295 0.3295 0.3318 0.2788 0.2714 0.2499 0.2103 0.1882 0.1636 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.25393072 Ewald energy TEWEN = 357231.31041602 -Hartree energ DENC = -407384.60595993 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.29881258 PAW double counting = 61515.40392227 -59892.68518678 entropy T*S EENTRO = -0.03131447 eigenvalues EBANDS = -2293.07949224 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.18423852 eV energy without entropy = -414.15292405 energy(sigma->0) = -414.17380036 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15472 total energy-change (2. order) : 0.2097888E+00 (-0.9895366E-02) number of electron 674.0000011 magnetization 29.9579301 augmentation part 200.1045153 magnetization 21.6309986 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.172182 electrons x Angstroem Tr[quadrupol] -14258.451436 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000867 eV added-field ion interaction -7.008924 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49505E+00 rms(broyden)= 0.49503E+00 rms(prec ) = 0.50632E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2437 7.9396 6.7137 2.0316 2.0316 1.4449 1.0342 1.0342 0.7946 0.6046 0.6046 0.4585 0.0793 0.3401 0.3401 0.3444 0.2983 0.2677 0.2487 0.2103 0.1916 0.1869 0.1619 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.64259219 Ewald energy TEWEN = 357231.31041602 -Hartree energ DENC = -407392.44710667 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.78016061 PAW double counting = 61601.95719594 -59979.60577991 entropy T*S EENTRO = -0.01562661 eigenvalues EBANDS = -2284.54693463 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.97444975 eV energy without entropy = -413.95882314 energy(sigma->0) = -413.96924088 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14282 total energy-change (2. order) : 0.3358901E+00 (-0.4585445E-02) number of electron 674.0000011 magnetization 29.2387768 augmentation part 200.1261009 magnetization 19.8969893 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.178425 electrons x Angstroem Tr[quadrupol] -14258.413520 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000931 eV added-field ion interaction -7.263053 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53284E+00 rms(broyden)= 0.53283E+00 rms(prec ) = 0.53835E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1797 8.1330 6.1085 2.0223 2.0223 1.4537 1.0338 1.0338 0.8045 0.6074 0.6074 0.4587 0.0793 0.3422 0.3422 0.3485 0.3050 0.2634 0.2501 0.2103 0.1875 0.1918 0.1625 0.1660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.38839863 Ewald energy TEWEN = 357231.31041602 -Hartree energ DENC = -407390.90006838 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.30431115 PAW double counting = 61650.80087085 -60028.64358150 entropy T*S EENTRO = -0.00980613 eigenvalues EBANDS = -2285.83973363 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.63855968 eV energy without entropy = -413.62875355 energy(sigma->0) = -413.63529097 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10273 total energy-change (2. order) :-0.1132002E+00 (-0.2746646E-03) number of electron 674.0000011 magnetization 24.2707903 augmentation part 200.1219314 magnetization 15.1220702 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.176461 electrons x Angstroem Tr[quadrupol] -14258.395956 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000911 eV added-field ion interaction -7.183093 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51252E+00 rms(broyden)= 0.51252E+00 rms(prec ) = 0.51852E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1459 9.5933 2.3256 2.3256 2.0346 2.0346 1.4930 1.0217 1.0217 0.8326 0.5654 0.5654 0.5681 0.0793 0.4258 0.3582 0.3582 0.3204 0.3204 0.2544 0.2544 0.2103 0.1884 0.1863 0.1630 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.46837960 Ewald energy TEWEN = 357231.31041602 -Hartree energ DENC = -407389.79224913 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.13900352 PAW double counting = 61646.40736465 -60024.24401940 entropy T*S EENTRO = -0.01052284 eigenvalues EBANDS = -2286.98076558 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.75175985 eV energy without entropy = -413.74123701 energy(sigma->0) = -413.74825224 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15736 total energy-change (2. order) :-0.4903092E+00 (-0.1035405E-01) number of electron 674.0000011 magnetization 16.9674102 augmentation part 200.1253025 magnetization 9.7260123 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.152371 electrons x Angstroem Tr[quadrupol] -14258.018211 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000679 eV added-field ion interaction -5.747887 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46303E+00 rms(broyden)= 0.46302E+00 rms(prec ) = 0.47096E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2940 12.3083 2.9262 2.9262 2.1392 2.1392 1.5089 1.0634 1.0634 0.7805 0.6341 0.6341 0.6491 0.5817 0.0793 0.3520 0.3520 0.3322 0.3322 0.2888 0.2592 0.2512 0.2103 0.1883 0.1868 0.1630 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.90381657 Ewald energy TEWEN = 357231.31041602 -Hartree energ DENC = -407369.59815451 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.23726467 PAW double counting = 61628.35850812 -60006.31059361 entropy T*S EENTRO = -0.02616119 eigenvalues EBANDS = -2308.06779846 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.24206907 eV energy without entropy = -414.21590788 energy(sigma->0) = -414.23334867 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17148 total energy-change (2. order) :-0.7359433E+00 (-0.2126408E-01) number of electron 674.0000011 magnetization 7.6685150 augmentation part 200.1005734 magnetization 4.1628737 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.120186 electrons x Angstroem Tr[quadrupol] -14257.062843 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000423 eV added-field ion interaction -4.533751 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57186E+00 rms(broyden)= 0.57183E+00 rms(prec ) = 0.58316E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3934 15.1658 3.2031 3.2031 2.1258 2.1258 1.5481 1.1052 1.1052 0.7133 0.7133 0.6154 0.6154 0.6316 0.0793 0.3960 0.3639 0.3376 0.3376 0.2939 0.2939 0.2554 0.2513 0.2103 0.1630 0.1883 0.1864 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.11820997 Ewald energy TEWEN = 357231.31041602 -Hartree energ DENC = -407328.76860266 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.01297095 PAW double counting = 61622.92920027 -60001.12309918 entropy T*S EENTRO = -0.01401822 eigenvalues EBANDS = -2349.39372285 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.97801239 eV energy without entropy = -414.96399417 energy(sigma->0) = -414.97333965 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17060 total energy-change (2. order) :-0.6802398E+00 (-0.2331986E-01) number of electron 674.0000011 magnetization 5.6574707 augmentation part 200.1125031 magnetization 4.3157597 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.079231 electrons x Angstroem Tr[quadrupol] -14256.072173 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000184 eV added-field ion interaction -2.516030 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35036E+00 rms(broyden)= 0.35035E+00 rms(prec ) = 0.36609E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3486 15.3216 3.2070 3.2070 2.1181 2.1181 1.5480 1.1053 1.1053 0.7532 0.6175 0.6175 0.6570 0.6423 0.0793 0.3944 0.3692 0.3374 0.3374 0.2934 0.2934 0.2550 0.2515 0.2103 0.1883 0.1864 0.1630 0.0341 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.13616932 Ewald energy TEWEN = 357231.31041602 -Hartree energ DENC = -407287.54093856 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.02592264 PAW double counting = 61583.68198630 -59961.97508991 entropy T*S EENTRO = 0.01682047 eigenvalues EBANDS = -2392.26417179 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.65825221 eV energy without entropy = -415.67507267 energy(sigma->0) = -415.66385903 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12613 total energy-change (2. order) :-0.2164294E+00 (-0.1496732E-02) number of electron 674.0000011 magnetization 5.6646319 augmentation part 200.1293493 magnetization 4.6226066 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.072536 electrons x Angstroem Tr[quadrupol] -14255.881135 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000154 eV added-field ion interaction -1.437751 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29646E+00 rms(broyden)= 0.29646E+00 rms(prec ) = 0.30931E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3141 15.2365 3.2148 3.2148 2.1263 2.1263 1.5257 1.1013 1.1013 0.7733 0.6209 0.6209 0.6438 0.6302 0.0793 0.2584 0.2584 0.3747 0.3747 0.3366 0.3366 0.2922 0.2922 0.2556 0.2513 0.2103 0.1630 0.1883 0.1865 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.21447821 Ewald energy TEWEN = 357231.31041602 -Hartree energ DENC = -407279.65280198 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.75998223 PAW double counting = 61562.13947500 -59940.40132197 entropy T*S EENTRO = 0.01064489 eigenvalues EBANDS = -2401.20618728 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.87468157 eV energy without entropy = -415.88532646 energy(sigma->0) = -415.87822987 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10609 total energy-change (2. order) : 0.3018452E-01 (-0.6201581E-04) number of electron 674.0000011 magnetization 5.8676648 augmentation part 200.1288650 magnetization 4.8279025 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.072189 electrons x Angstroem Tr[quadrupol] -14255.905678 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000152 eV added-field ion interaction -1.000095 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29305E+00 rms(broyden)= 0.29305E+00 rms(prec ) = 0.30569E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3221 15.3157 3.3508 3.3508 2.2206 2.2206 1.4275 1.0755 1.0755 0.7144 0.7144 0.6237 0.6237 0.7375 0.6872 0.6259 0.0793 0.4011 0.3424 0.3424 0.3460 0.2999 0.2999 0.2564 0.2513 0.1630 0.1883 0.1865 0.2102 0.2092 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.65213541 Ewald energy TEWEN = 357231.31041602 -Hartree energ DENC = -407279.42433645 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.78879463 PAW double counting = 61562.40117711 -59940.66587238 entropy T*S EENTRO = 0.01052908 eigenvalues EBANDS = -2401.86797378 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.84449705 eV energy without entropy = -415.85502613 energy(sigma->0) = -415.84800674 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13841 total energy-change (2. order) :-0.1276670E+00 (-0.6890175E-03) number of electron 674.0000011 magnetization 2.9715317 augmentation part 200.1363080 magnetization 1.9541649 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.072273 electrons x Angstroem Tr[quadrupol] -14255.734155 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000153 eV added-field ion interaction -0.785627 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26104E+00 rms(broyden)= 0.26104E+00 rms(prec ) = 0.27448E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4037 17.8798 3.3496 3.3496 2.3538 2.3538 1.3531 1.0590 1.0590 1.0499 1.0499 0.7314 0.7314 0.6166 0.6166 0.6161 0.5014 0.0793 0.3486 0.3486 0.3464 0.3119 0.3119 0.2598 0.2598 0.2511 0.2103 0.1630 0.1883 0.1866 0.1749 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.86660296 Ewald energy TEWEN = 357231.31041602 -Hartree energ DENC = -407272.89584754 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.61055713 PAW double counting = 61582.37490610 -59960.81414552 entropy T*S EENTRO = 0.00976965 eigenvalues EBANDS = -2408.38505614 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.97216402 eV energy without entropy = -415.98193368 energy(sigma->0) = -415.97542057 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16725 total energy-change (2. order) :-0.3465232E+00 (-0.4328612E-02) number of electron 674.0000011 magnetization -0.2799675 augmentation part 200.1762543 magnetization -0.6633976 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -0.061899 electrons x Angstroem Tr[quadrupol] -14254.880449 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000112 eV added-field ion interaction -0.303490 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16864E+00 rms(broyden)= 0.16863E+00 rms(prec ) = 0.17820E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4747 20.8063 3.1217 3.1217 2.4128 2.4128 1.2674 1.2674 1.3455 1.0679 1.0679 0.7805 0.7805 0.6209 0.6209 0.6420 0.5913 0.0793 0.3769 0.3518 0.3518 0.3259 0.3259 0.3015 0.2592 0.2502 0.2502 0.2103 0.1883 0.1865 0.1630 0.1674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.34878076 Ewald energy TEWEN = 357231.31041602 -Hartree energ DENC = -407241.19382464 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.02592977 PAW double counting = 61602.97138022 -59981.85356286 entropy T*S EENTRO = 0.00179739 eigenvalues EBANDS = -2439.88023724 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.31868727 eV energy without entropy = -416.32048467 energy(sigma->0) = -416.31928640 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16933 total energy-change (2. order) :-0.3055667E+00 (-0.4589329E-02) number of electron 674.0000011 magnetization -0.4064666 augmentation part 200.2340022 magnetization -0.0094132 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.010191 electrons x Angstroem Tr[quadrupol] -14253.971940 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction -0.445242 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18379E+00 rms(broyden)= 0.18378E+00 rms(prec ) = 0.19036E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4509 21.0202 3.1238 3.1238 2.4022 2.4022 1.3510 1.3510 1.3421 1.0819 1.0819 0.8280 0.8280 0.5947 0.5947 0.6389 0.5889 0.0793 0.3631 0.3517 0.3517 0.3363 0.3363 0.3124 0.2740 0.2545 0.2545 0.2480 0.2103 0.1883 0.1865 0.1630 0.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.20713783 Ewald energy TEWEN = 357231.31041602 -Hartree energ DENC = -407209.30118012 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.55392967 PAW double counting = 61574.20627277 -59953.21118572 entropy T*S EENTRO = 0.00263580 eigenvalues EBANDS = -2471.34291353 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.62425397 eV energy without entropy = -416.62688976 energy(sigma->0) = -416.62513256 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14164 total energy-change (2. order) :-0.1707628E+00 (-0.9049577E-03) number of electron 674.0000011 magnetization 0.0937397 augmentation part 200.2339434 magnetization 0.5538104 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.006157 electrons x Angstroem Tr[quadrupol] -14253.768740 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction 0.379195 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14924E+00 rms(broyden)= 0.14924E+00 rms(prec ) = 0.15751E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4461 21.1598 3.1382 3.1382 2.4590 2.4590 1.4148 1.4148 1.3483 1.1320 1.1320 0.9014 0.9014 0.5397 0.5397 0.6423 0.5583 0.5583 0.5607 0.0793 0.3489 0.3489 0.3527 0.3168 0.3168 0.2910 0.2577 0.2516 0.2438 0.2103 0.1883 0.1865 0.1630 0.1664 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.03157756 Ewald energy TEWEN = 357231.31041602 -Hartree energ DENC = -407201.58115196 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.35005258 PAW double counting = 61579.70827006 -59958.77278663 entropy T*S EENTRO = 0.00324770 eigenvalues EBANDS = -2479.79527537 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.79501674 eV energy without entropy = -416.79826444 energy(sigma->0) = -416.79609931 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14658 total energy-change (2. order) :-0.2702258E+00 (-0.1366305E-02) number of electron 674.0000011 magnetization 1.0122978 augmentation part 200.2203743 magnetization 1.3973022 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.001738 electrons x Angstroem Tr[quadrupol] -14253.417500 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.122628 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11010E+00 rms(broyden)= 0.11010E+00 rms(prec ) = 0.11517E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4523 21.5855 3.2028 3.2028 2.6650 2.6650 1.3332 1.3332 1.4609 1.2203 1.2203 0.9450 0.9450 0.5886 0.5886 0.6716 0.6203 0.6203 0.5507 0.0793 0.3505 0.3505 0.3571 0.3232 0.3232 0.2922 0.2579 0.2506 0.2477 0.2103 0.2142 0.1883 0.1865 0.1630 0.1662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.52975544 Ewald energy TEWEN = 357231.31041602 -Hartree energ DENC = -407193.47141275 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.05357981 PAW double counting = 61594.83936388 -59973.94802002 entropy T*S EENTRO = 0.00199377 eigenvalues EBANDS = -2487.33155198 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.06524252 eV energy without entropy = -417.06723629 energy(sigma->0) = -417.06590711 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15474 total energy-change (2. order) :-0.1813402E+00 (-0.2386421E-02) number of electron 674.0000011 magnetization 1.4162737 augmentation part 200.2024518 magnetization 1.6021853 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.023238 electrons x Angstroem Tr[quadrupol] -14252.942688 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000016 eV added-field ion interaction -1.639285 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92443E-01 rms(broyden)= 0.92441E-01 rms(prec ) = 0.99739E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4335 21.8262 3.2304 3.2304 2.7121 2.7121 1.7365 1.3264 1.3264 1.1662 1.0062 0.9674 0.9674 0.6989 0.5995 0.5995 0.5983 0.5983 0.5760 0.0793 0.3998 0.3505 0.3505 0.3466 0.3170 0.3170 0.2891 0.2573 0.2522 0.2447 0.2103 0.1883 0.1865 0.1630 0.1664 0.1748 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.01308250 Ewald energy TEWEN = 357231.31041602 -Hartree energ DENC = -407181.81553363 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.84972910 PAW double counting = 61607.41490782 -59986.48939229 entropy T*S EENTRO = 0.00026539 eigenvalues EBANDS = -2497.48069097 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.24658273 eV energy without entropy = -417.24684813 energy(sigma->0) = -417.24667120 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13402 total energy-change (2. order) : 0.5079765E-02 (-0.5667972E-03) number of electron 674.0000011 magnetization 1.4579527 augmentation part 200.1976249 magnetization 1.5291360 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.021803 electrons x Angstroem Tr[quadrupol] -14252.771609 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000014 eV added-field ion interaction -1.538041 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83383E-01 rms(broyden)= 0.83382E-01 rms(prec ) = 0.84349E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4235 21.9951 3.2328 3.2328 2.6769 2.6769 1.9566 1.3507 1.3507 1.1735 1.1735 0.8708 0.8708 0.7386 0.7386 0.6641 0.6641 0.5684 0.5684 0.5350 0.0793 0.3772 0.3504 0.3504 0.3242 0.3242 0.2952 0.2735 0.2103 0.2574 0.2516 0.2438 0.1883 0.1865 0.1630 0.1677 0.1652 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.11432796 Ewald energy TEWEN = 357231.31041602 -Hartree energ DENC = -407176.69480428 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.85010251 PAW double counting = 61606.66544997 -59985.67469355 entropy T*S EENTRO = -0.00053378 eigenvalues EBANDS = -2502.76240113 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.24150297 eV energy without entropy = -417.24096918 energy(sigma->0) = -417.24132504 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12219 total energy-change (2. order) :-0.5059523E-01 (-0.3234026E-03) number of electron 674.0000011 magnetization 1.3017441 augmentation part 200.1971604 magnetization 1.3030761 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.015140 electrons x Angstroem Tr[quadrupol] -14252.631103 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000007 eV added-field ion interaction -1.067983 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78233E-01 rms(broyden)= 0.78233E-01 rms(prec ) = 0.81263E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4154 22.2256 3.2173 3.2173 2.6101 2.6101 2.2408 1.3730 1.3730 1.1866 1.1866 0.9302 0.9302 0.8100 0.8100 0.5822 0.5822 0.6488 0.6488 0.5578 0.0793 0.4470 0.3531 0.3531 0.3324 0.3324 0.3335 0.2970 0.2667 0.2578 0.2519 0.2447 0.2103 0.1883 0.1865 0.1630 0.1669 0.1655 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.58439315 Ewald energy TEWEN = 357231.31041602 -Hartree energ DENC = -407171.93372762 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.80087506 PAW double counting = 61604.97388598 -59983.93137829 entropy T*S EENTRO = -0.00054331 eigenvalues EBANDS = -2508.04665248 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.29209819 eV energy without entropy = -417.29155488 energy(sigma->0) = -417.29191709 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12927 total energy-change (2. order) :-0.4517295E-01 (-0.6968073E-03) number of electron 674.0000011 magnetization 0.5777044 augmentation part 200.1979810 magnetization 0.5304875 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.027356 electrons x Angstroem Tr[quadrupol] -14252.300388 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000022 eV added-field ion interaction -1.848140 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60668E-01 rms(broyden)= 0.60667E-01 rms(prec ) = 0.61443E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4332 22.6285 3.5402 3.1884 3.1884 2.3453 2.3453 1.3988 1.3988 1.2937 1.1802 1.1802 0.8323 0.8323 0.8664 0.6797 0.6797 0.5887 0.5887 0.6411 0.5376 0.0793 0.3840 0.3517 0.3517 0.3285 0.3285 0.3069 0.3035 0.2598 0.2571 0.2524 0.2440 0.2103 0.1883 0.1865 0.1630 0.1670 0.1651 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.80422175 Ewald energy TEWEN = 357231.31041602 -Hartree energ DENC = -407162.77404915 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.73881472 PAW double counting = 61605.85237749 -59984.77893391 entropy T*S EENTRO = -0.00066905 eigenvalues EBANDS = -2516.44008232 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.33727115 eV energy without entropy = -417.33660210 energy(sigma->0) = -417.33704813 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13324 total energy-change (2. order) :-0.1058612E+00 (-0.8501543E-03) number of electron 674.0000011 magnetization 0.2333522 augmentation part 200.2070822 magnetization 0.2791592 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.043359 electrons x Angstroem Tr[quadrupol] -14251.880050 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000055 eV added-field ion interaction -2.670589 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47486E-01 rms(broyden)= 0.47485E-01 rms(prec ) = 0.51881E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4294 22.7271 4.0171 3.1893 3.1893 2.4181 2.4181 1.4165 1.4165 1.4067 1.2053 1.2053 0.8601 0.8601 0.7692 0.7692 0.5851 0.5851 0.6273 0.6273 0.5151 0.0793 0.4379 0.3576 0.3576 0.3532 0.3345 0.3345 0.3066 0.2918 0.2103 0.2574 0.2512 0.2512 0.2454 0.1883 0.1865 0.1630 0.1670 0.1651 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.98173930 Ewald energy TEWEN = 357231.31041602 -Hartree energ DENC = -407150.38583103 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.61081246 PAW double counting = 61598.04113530 -59976.90824801 entropy T*S EENTRO = -0.00063718 eigenvalues EBANDS = -2528.04315256 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.44313239 eV energy without entropy = -417.44249521 energy(sigma->0) = -417.44291999 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12385 total energy-change (2. order) :-0.5249581E-01 (-0.4472528E-03) number of electron 674.0000011 magnetization 0.1311192 augmentation part 200.2087180 magnetization 0.2186677 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.051167 electrons x Angstroem Tr[quadrupol] -14251.621259 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000077 eV added-field ion interaction -2.998820 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38388E-01 rms(broyden)= 0.38387E-01 rms(prec ) = 0.41873E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4529 22.8634 5.0630 3.1973 3.1973 2.4980 2.4980 1.5983 1.4217 1.4217 1.2167 1.2167 0.9489 0.9489 0.7819 0.7819 0.5847 0.5847 0.6228 0.6228 0.5831 0.5831 0.0793 0.4418 0.3528 0.3528 0.3397 0.3315 0.3315 0.2966 0.2103 0.2720 0.2576 0.2502 0.2502 0.2431 0.1883 0.1865 0.1630 0.1670 0.1651 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.65348671 Ewald energy TEWEN = 357231.31041602 -Hartree energ DENC = -407142.72534904 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.55345289 PAW double counting = 61593.72737219 -59972.53218849 entropy T*S EENTRO = -0.00017287 eigenvalues EBANDS = -2535.43327893 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.49562820 eV energy without entropy = -417.49545532 energy(sigma->0) = -417.49557057 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12571 total energy-change (2. order) :-0.5927027E-01 (-0.6268022E-03) number of electron 674.0000011 magnetization -0.1321634 augmentation part 200.2027019 magnetization -0.0620410 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.063013 electrons x Angstroem Tr[quadrupol] -14251.421184 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000116 eV added-field ion interaction -3.317089 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29760E-01 rms(broyden)= 0.29760E-01 rms(prec ) = 0.31384E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4971 23.3632 6.9041 3.2116 3.2116 2.4661 2.4661 1.6723 1.4042 1.4042 1.3212 1.3212 1.0309 1.0309 0.7910 0.7910 0.5876 0.5876 0.6573 0.6573 0.6080 0.6080 0.5110 0.0793 0.3757 0.3521 0.3521 0.3296 0.3296 0.3062 0.3062 0.2103 0.2657 0.2570 0.2524 0.2460 0.2407 0.1883 0.1865 0.1630 0.1670 0.1651 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.33517767 Ewald energy TEWEN = 357231.31041602 -Hartree energ DENC = -407136.90804955 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.49856970 PAW double counting = 61597.54776674 -59976.31571881 entropy T*S EENTRO = -0.00031246 eigenvalues EBANDS = -2540.97338109 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.55489847 eV energy without entropy = -417.55458601 energy(sigma->0) = -417.55479432 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12099 total energy-change (2. order) :-0.1006090E+00 (-0.4263997E-03) number of electron 674.0000011 magnetization -0.0844434 augmentation part 200.2012879 magnetization 0.0090095 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.074244 electrons x Angstroem Tr[quadrupol] -14251.236123 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000161 eV added-field ion interaction -3.686769 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20680E-01 rms(broyden)= 0.20680E-01 rms(prec ) = 0.21872E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5195 23.5763 8.2129 3.2087 3.2087 2.4930 2.4930 1.7663 1.3854 1.3854 1.4344 1.4344 1.0173 1.0173 0.7710 0.7710 0.7522 0.7522 0.5878 0.5878 0.6221 0.6221 0.4891 0.4891 0.0793 0.3525 0.3525 0.3543 0.3294 0.3294 0.3052 0.2994 0.2103 0.2658 0.2577 0.2517 0.2445 0.2409 0.1883 0.1865 0.1630 0.1670 0.1651 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.96545338 Ewald energy TEWEN = 357231.31041602 -Hartree energ DENC = -407131.74418119 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.39197994 PAW double counting = 61601.76190958 -59980.53584742 entropy T*S EENTRO = -0.00015932 eigenvalues EBANDS = -2545.75571178 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.65550747 eV energy without entropy = -417.65534815 energy(sigma->0) = -417.65545436 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11203 total energy-change (2. order) :-0.8528875E-01 (-0.1115219E-03) number of electron 674.0000011 magnetization 0.0272160 augmentation part 200.2032078 magnetization 0.0878296 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.083801 electrons x Angstroem Tr[quadrupol] -14251.194245 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000205 eV added-field ion interaction -3.911321 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13402E-01 rms(broyden)= 0.13401E-01 rms(prec ) = 0.14697E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5424 23.4691 9.6414 3.1974 3.1974 2.6516 2.6516 1.8742 1.3840 1.3840 1.5066 1.3010 0.9961 0.9961 0.9539 0.9539 0.7724 0.7724 0.5870 0.5870 0.6276 0.5896 0.5896 0.5287 0.0793 0.3871 0.3531 0.3531 0.3331 0.3331 0.3359 0.2995 0.2995 0.2103 0.2637 0.2575 0.2518 0.2446 0.2403 0.1883 0.1865 0.1630 0.1670 0.1651 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.74085627 Ewald energy TEWEN = 357231.31041602 -Hartree energ DENC = -407130.54439129 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.30893176 PAW double counting = 61601.77479572 -59980.54360080 entropy T*S EENTRO = -0.00018428 eigenvalues EBANDS = -2546.73825291 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.74079622 eV energy without entropy = -417.74061194 energy(sigma->0) = -417.74073479 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10858 total energy-change (2. order) :-0.4845227E-01 (-0.5219593E-04) number of electron 674.0000011 magnetization 0.0037005 augmentation part 200.2057844 magnetization 0.0202812 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.091716 electrons x Angstroem Tr[quadrupol] -14251.199419 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000246 eV added-field ion interaction -4.007064 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12122E-01 rms(broyden)= 0.12122E-01 rms(prec ) = 0.12946E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5435 23.4341 10.4526 3.1958 3.1958 2.6846 2.6846 1.9375 1.7281 1.3848 1.3848 1.0213 1.0213 1.0503 1.0503 1.0397 0.7966 0.7966 0.5867 0.5867 0.6612 0.6109 0.6109 0.4870 0.4629 0.0793 0.3523 0.3523 0.3582 0.3305 0.3305 0.3212 0.2962 0.2891 0.2103 0.2638 0.2578 0.2519 0.2445 0.2403 0.1883 0.1865 0.1630 0.1670 0.1651 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.64507304 Ewald energy TEWEN = 357231.31041602 -Hartree energ DENC = -407130.71459022 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.26836402 PAW double counting = 61599.31723461 -59978.07469973 entropy T*S EENTRO = -0.00014240 eigenvalues EBANDS = -2546.49153713 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.78924849 eV energy without entropy = -417.78910609 energy(sigma->0) = -417.78920102 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10375 total energy-change (2. order) :-0.9873088E-02 (-0.1554496E-04) number of electron 674.0000011 magnetization -0.0633440 augmentation part 200.2063340 magnetization -0.0524401 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.096200 electrons x Angstroem Tr[quadrupol] -14251.216099 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000271 eV added-field ion interaction -3.915951 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71417E-02 rms(broyden)= 0.71413E-02 rms(prec ) = 0.78736E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5669 23.4140 11.0391 3.0727 3.0727 2.4990 1.9021 1.5902 1.5902 1.1831 1.1831 0.8807 0.8807 0.7892 0.7892 0.6026 0.6026 0.6357 0.6357 0.6121 0.4905 0.4905 0.0867 0.3941 0.3608 0.3458 0.3309 0.3041 0.3013 0.1629 0.1668 0.1652 0.1861 0.1883 0.2115 0.2668 0.2615 0.2391 0.2441 0.2516 0.2539 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.73616134 Ewald energy TEWEN = 357231.31041602 -Hartree energ DENC = -407131.00121006 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.26164777 PAW double counting = 61597.81653374 -59976.57664541 entropy T*S EENTRO = -0.00015094 eigenvalues EBANDS = -2546.29650736 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.79912158 eV energy without entropy = -417.79897064 energy(sigma->0) = -417.79907127 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10087 total energy-change (2. order) :-0.2168505E-02 (-0.6911646E-05) number of electron 674.0000011 magnetization -0.0109589 augmentation part 200.2057499 magnetization 0.0085926 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.099868 electrons x Angstroem Tr[quadrupol] -14251.236882 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000292 eV added-field ion interaction -3.767288 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68933E-02 rms(broyden)= 0.68931E-02 rms(prec ) = 0.86606E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5634 23.3541 11.3965 3.1088 3.1088 2.6478 1.9927 1.7105 1.7105 1.1685 1.1685 0.8913 0.8913 0.8104 0.8104 0.7477 0.5852 0.5852 0.6376 0.6376 0.5119 0.5119 0.0821 0.4340 0.3750 0.3533 0.3533 0.3274 0.3016 0.3016 0.1628 0.1652 0.1668 0.1862 0.1882 0.2113 0.2643 0.2605 0.2515 0.2392 0.2428 0.2467 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.88480385 Ewald energy TEWEN = 357231.31041602 -Hartree energ DENC = -407131.37545085 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.26059667 PAW double counting = 61597.44688660 -59976.21832459 entropy T*S EENTRO = -0.00017646 eigenvalues EBANDS = -2546.06067463 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.80129009 eV energy without entropy = -417.80111362 energy(sigma->0) = -417.80123126 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8167 total energy-change (2. order) :-0.1539364E-02 (-0.4793249E-05) number of electron 674.0000011 magnetization 0.0261968 augmentation part 200.2048526 magnetization 0.0325580 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.102944 electrons x Angstroem Tr[quadrupol] -14251.270696 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000310 eV added-field ion interaction -3.576197 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38766E-02 rms(broyden)= 0.38764E-02 rms(prec ) = 0.51109E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5505 23.3204 11.4848 3.1470 3.1470 2.6207 2.2502 1.7088 1.7088 1.2071 1.2071 0.8779 0.8779 0.8438 0.8438 0.7917 0.6618 0.6618 0.5932 0.5932 0.5742 0.0813 0.4749 0.4397 0.4397 0.3658 0.3443 0.3443 0.1628 0.1652 0.1668 0.1862 0.1882 0.3258 0.3007 0.3007 0.2114 0.2647 0.2601 0.2516 0.2382 0.2436 0.2436 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.07587586 Ewald energy TEWEN = 357231.31041602 -Hartree energ DENC = -407132.18265986 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.26401848 PAW double counting = 61596.68890530 -59975.46011449 entropy T*S EENTRO = -0.00019570 eigenvalues EBANDS = -2545.44970836 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.80282945 eV energy without entropy = -417.80263375 energy(sigma->0) = -417.80276421 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7565 total energy-change (2. order) :-0.7071935E-03 (-0.2619157E-05) number of electron 674.0000011 magnetization 0.0289085 augmentation part 200.2045290 magnetization 0.0263369 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.105218 electrons x Angstroem Tr[quadrupol] -14251.303141 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000324 eV added-field ion interaction -3.341260 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29230E-02 rms(broyden)= 0.29229E-02 rms(prec ) = 0.33472E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5428 23.2602 11.5717 3.1377 3.1377 2.6200 2.6200 1.6941 1.6941 1.2777 1.1428 1.1428 0.9043 0.9043 0.7984 0.7984 0.6726 0.6726 0.6627 0.5691 0.5691 0.5247 0.5247 0.0789 0.4274 0.3894 0.3655 0.1629 0.1668 0.1652 0.1861 0.1882 0.2109 0.3414 0.3276 0.3276 0.2993 0.2993 0.2388 0.2434 0.2442 0.2515 0.2612 0.2640 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.31079974 Ewald energy TEWEN = 357231.31041602 -Hartree energ DENC = -407132.86473833 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.26676413 PAW double counting = 61596.37812093 -59975.15280948 entropy T*S EENTRO = -0.00019338 eigenvalues EBANDS = -2545.00252959 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.80353664 eV energy without entropy = -417.80334326 energy(sigma->0) = -417.80347218 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7060 total energy-change (2. order) :-0.3730162E-03 (-0.1470406E-05) number of electron 674.0000011 magnetization 0.0224689 augmentation part 200.2043280 magnetization 0.0175336 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.108006 electrons x Angstroem Tr[quadrupol] -14251.336058 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000341 eV added-field ion interaction -3.107538 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23004E-02 rms(broyden)= 0.23002E-02 rms(prec ) = 0.27599E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5396 23.2333 11.6670 3.1440 3.1440 2.7770 2.7770 1.7342 1.7342 1.5652 1.1163 1.1163 0.9603 0.9603 0.7996 0.7996 0.7452 0.6796 0.6796 0.5603 0.5603 0.5985 0.5042 0.5042 0.0800 0.4025 0.3794 0.3492 0.3492 0.1630 0.1668 0.1651 0.1860 0.1883 0.2108 0.3309 0.3131 0.2971 0.2971 0.2622 0.2639 0.2515 0.2389 0.2439 0.2439 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.54450433 Ewald energy TEWEN = 357231.31041602 -Hartree energ DENC = -407133.61566096 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.26969093 PAW double counting = 61595.86228640 -59974.64186582 entropy T*S EENTRO = -0.00019178 eigenvalues EBANDS = -2544.48372209 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.80390966 eV energy without entropy = -417.80371788 energy(sigma->0) = -417.80384573 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6685 total energy-change (2. order) :-0.2926491E-03 (-0.7933178E-06) number of electron 674.0000011 magnetization 0.0070131 augmentation part 200.2042868 magnetization 0.0020404 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.109862 electrons x Angstroem Tr[quadrupol] -14251.380144 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000353 eV added-field ion interaction -2.505363 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16342E-02 rms(broyden)= 0.16340E-02 rms(prec ) = 0.20750E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4285 17.1182 11.2014 2.7624 2.7624 3.0298 2.2615 1.7470 1.7470 1.1182 1.1182 0.8476 0.8476 0.7899 0.7899 0.8168 0.5858 0.5858 0.6003 0.6003 0.5091 0.4718 0.1160 0.3735 0.3735 0.3561 0.1649 0.1669 0.1667 0.1884 0.1868 0.3252 0.3066 0.2961 0.2816 0.2883 0.2633 0.2510 0.2375 0.2428 0.2446 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.14666673 Ewald energy TEWEN = 357231.31041602 -Hartree energ DENC = -407134.10468673 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.27161209 PAW double counting = 61595.50063296 -59974.28242310 entropy T*S EENTRO = -0.00019544 eigenvalues EBANDS = -2544.59685814 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.80420231 eV energy without entropy = -417.80400687 energy(sigma->0) = -417.80413716 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6624 total energy-change (2. order) :-0.1753878E-03 (-0.6542813E-06) number of electron 674.0000011 magnetization 0.0021849 augmentation part 200.2042262 magnetization -0.0005501 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.111102 electrons x Angstroem Tr[quadrupol] -14251.425222 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000361 eV added-field ion interaction -1.870675 eV (added to PSCEN) Broyden mixing: rms(total) = 0.96156E-03 rms(broyden)= 0.96128E-03 rms(prec ) = 0.10490E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4205 17.1122 11.3086 2.7995 2.7995 3.0349 2.2756 1.8082 1.8082 1.1445 1.1445 1.1083 0.8495 0.8495 0.7712 0.7712 0.5612 0.5612 0.6108 0.6108 0.5457 0.5457 0.4564 0.1012 0.3795 0.3588 0.3449 0.1639 0.1668 0.1654 0.1883 0.1863 0.3196 0.3014 0.2946 0.2825 0.2378 0.2511 0.2429 0.2444 0.2697 0.2635 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.78134692 Ewald energy TEWEN = 357231.31041602 -Hartree energ DENC = -407134.61799654 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.27333559 PAW double counting = 61595.28107654 -59974.06634824 entropy T*S EENTRO = -0.00018798 eigenvalues EBANDS = -2544.71665331 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.80437770 eV energy without entropy = -417.80418972 energy(sigma->0) = -417.80431504 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5888 total energy-change (2. order) :-0.1881473E-03 (-0.3172465E-06) number of electron 674.0000011 magnetization -0.0003155 augmentation part 200.2043568 magnetization -0.0012893 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.111892 electrons x Angstroem Tr[quadrupol] -14251.479671 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000366 eV added-field ion interaction -0.882447 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84323E-03 rms(broyden)= 0.84297E-03 rms(prec ) = 0.92391E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4094 17.0973 11.3590 2.8265 2.8265 3.0381 2.3737 1.8936 1.8936 1.2530 1.1411 1.1411 0.8646 0.8646 0.7618 0.7618 0.6940 0.5661 0.5661 0.6534 0.5876 0.5101 0.4736 0.1028 0.3847 0.3607 0.3558 0.1642 0.1668 0.1652 0.1883 0.1862 0.3216 0.3053 0.3030 0.2837 0.2837 0.2293 0.2630 0.2513 0.2447 0.2437 0.2431 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.76956992 Ewald energy TEWEN = 357231.31041602 -Hartree energ DENC = -407134.82378330 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.27366394 PAW double counting = 61595.20488331 -59973.99151934 entropy T*S EENTRO = -0.00019187 eigenvalues EBANDS = -2545.49823782 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.80456584 eV energy without entropy = -417.80437397 energy(sigma->0) = -417.80450189 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5164 total energy-change (2. order) :-0.1781372E-03 (-0.2286506E-06) number of electron 674.0000011 magnetization 0.0018321 augmentation part 200.2043264 magnetization 0.0019260 DIPCOR: dipole corrections for dipol direction 3 min pos 240, dipolmoment 0.000000 0.000000 -0.112233 electrons x Angstroem Tr[quadrupol] -14251.585154 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000369 eV added-field ion interaction 1.124024 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60699E-03 rms(broyden)= 0.60664E-03 rms(prec ) = 0.71210E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3991 17.1672 11.4383 2.8074 2.8074 3.0380 2.4441 1.9144 1.9144 1.4604 1.1420 1.1420 0.8632 0.8632 0.8279 0.7443 0.7443 0.6033 0.6033 0.6018 0.6018 0.5138 0.5138 0.0989 0.4159 0.3654 0.3654 0.3540 0.1635 0.1668 0.1653 0.1864 0.1883 0.2162 0.3204 0.3008 0.3008 0.2871 0.2630 0.2673 0.2513 0.2406 0.2431 0.2444 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.77603887 Ewald energy TEWEN = 357231.31041602 -Hartree energ DENC = -407135.02948502 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.27419151 PAW double counting = 61595.20037240 -59973.98797385 entropy T*S EENTRO = -0.00019092 eigenvalues EBANDS = -2547.29874630 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.80474398 eV energy without entropy = -417.80455306 energy(sigma->0) = -417.80468034 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4230 total energy-change (2. order) :-0.8091539E-04 (-0.1009906E-06) number of electron 674.0000011 magnetization 0.0002397 augmentation part 200.2042752 magnetization 0.0000384 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.112516 electrons x Angstroem Tr[quadrupol] -14251.637586 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000370 eV added-field ion interaction 2.133972 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35547E-03 rms(broyden)= 0.35490E-03 rms(prec ) = 0.40580E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3923 17.2090 11.4593 2.7912 2.7912 3.0774 2.6070 2.0807 1.7960 1.5768 1.1412 1.1412 0.8703 0.8703 1.0050 0.7560 0.7560 0.5912 0.5912 0.6149 0.6149 0.6084 0.5076 0.4793 0.0981 0.3961 0.3695 0.3570 0.1638 0.1668 0.1653 0.1864 0.1882 0.1996 0.3306 0.3175 0.2999 0.2999 0.2836 0.2632 0.2602 0.2513 0.2405 0.2444 0.2431 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.78598440 Ewald energy TEWEN = 357231.31041602 -Hartree energ DENC = -407135.12898993 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.27444303 PAW double counting = 61595.24579171 -59974.03347779 entropy T*S EENTRO = -0.00019369 eigenvalues EBANDS = -2548.20943195 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.80482490 eV energy without entropy = -417.80463121 energy(sigma->0) = -417.80476033 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5565 total energy-change (2. order) :-0.1072218E-03 (-0.2458451E-06) number of electron 674.0000011 magnetization 0.0000057 augmentation part 200.2041296 magnetization 0.0000811 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.115515 electrons x Angstroem Tr[quadrupol] -14251.341774 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000390 eV added-field ion interaction -3.668245 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23547E-02 rms(broyden)= 0.23545E-02 rms(prec ) = 0.34548E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1125 12.4315 3.0839 3.0839 2.5361 2.5361 2.2965 1.9416 1.4211 1.4211 1.1494 1.1494 0.8277 0.8277 0.8229 0.8229 0.0120 0.5445 0.5445 0.6194 0.5732 0.5330 0.5330 0.4209 0.3938 0.1632 0.1665 0.1650 0.1819 0.1869 0.3445 0.3445 0.3185 0.3005 0.3005 0.2367 0.2522 0.2434 0.2434 0.2601 0.2650 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.98374799 Ewald energy TEWEN = 357231.31041602 -Hartree energ DENC = -407135.23686424 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.27476754 PAW double counting = 61595.21556627 -59974.00292716 entropy T*S EENTRO = -0.00020010 eigenvalues EBANDS = -2542.30007175 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.80493212 eV energy without entropy = -417.80473202 energy(sigma->0) = -417.80486542 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4638 total energy-change (2. order) :-0.1540445E-04 (-0.1339680E-06) number of electron 674.0000011 magnetization -0.0005351 augmentation part 200.2040998 magnetization -0.0004154 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.117533 electrons x Angstroem Tr[quadrupol] -14251.200408 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000404 eV added-field ion interaction -6.537744 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35477E-02 rms(broyden)= 0.35476E-02 rms(prec ) = 0.52466E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1084 12.4334 3.2425 3.2425 2.3938 2.3938 2.3674 1.9273 1.4717 1.4717 1.1779 1.1779 0.8510 0.8510 0.8697 0.7627 0.7366 0.6167 0.6167 0.0039 0.6186 0.5778 0.5198 0.4195 0.4040 0.3692 0.3598 0.1615 0.1650 0.1667 0.1778 0.1860 0.3202 0.3041 0.3041 0.2878 0.2643 0.2367 0.2526 0.2526 0.2433 0.2433 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.11423504 Ewald energy TEWEN = 357231.31041602 -Hartree energ DENC = -407135.28683710 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.27491678 PAW double counting = 61595.17951164 -59973.96692978 entropy T*S EENTRO = -0.00020223 eigenvalues EBANDS = -2539.38069121 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.80494752 eV energy without entropy = -417.80474529 energy(sigma->0) = -417.80488011 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4480 total energy-change (2. order) :-0.2165571E-04 (-0.1343949E-06) number of electron 674.0000011 magnetization -0.0015547 augmentation part 200.2040667 magnetization -0.0012975 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.118692 electrons x Angstroem Tr[quadrupol] -14251.127082 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000412 eV added-field ion interaction -8.018739 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48040E-02 rms(broyden)= 0.48039E-02 rms(prec ) = 0.71031E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1146 12.4472 3.8503 3.2092 2.4479 2.4479 2.3814 2.0140 1.5331 1.5331 1.1114 1.1114 0.8821 0.8821 0.9004 0.9004 0.6197 0.6197 0.0030 0.6868 0.6434 0.5679 0.5146 0.4620 0.4050 0.1614 0.1650 0.1667 0.1778 0.1860 0.3725 0.3606 0.3483 0.3112 0.3112 0.3026 0.2810 0.2367 0.2649 0.2541 0.2541 0.2433 0.2433 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.63323167 Ewald energy TEWEN = 357231.31041602 -Hartree energ DENC = -407135.27593215 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.27486886 PAW double counting = 61595.18583713 -59973.97316915 entropy T*S EENTRO = -0.00020446 eigenvalues EBANDS = -2537.91065041 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.80496918 eV energy without entropy = -417.80476472 energy(sigma->0) = -417.80490103 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2603 total energy-change (2. order) :-0.2405974E-04 (-0.6289838E-08) number of electron 674.0000011 magnetization -0.0039020 augmentation part 200.2040751 magnetization -0.0033859 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.119084 electrons x Angstroem Tr[quadrupol] -14251.093100 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000415 eV added-field ion interaction -8.755806 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42817E-02 rms(broyden)= 0.42817E-02 rms(prec ) = 0.63380E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1325 12.5602 4.5576 3.3043 2.6289 2.6289 2.3820 2.0432 1.5206 1.5206 0.9029 0.9029 1.1304 1.1304 0.8763 0.8763 0.8734 0.5981 0.5981 0.0031 0.5829 0.5829 0.5628 0.5173 0.4100 0.3780 0.3603 0.3603 0.3538 0.1615 0.1860 0.1752 0.1650 0.1667 0.3178 0.3035 0.3035 0.2819 0.2646 0.2353 0.2522 0.2522 0.2423 0.2438 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.89616279 Ewald energy TEWEN = 357231.31041602 -Hartree energ DENC = -407135.32531492 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.27499983 PAW double counting = 61595.15636899 -59973.94359769 entropy T*S EENTRO = -0.00020322 eigenvalues EBANDS = -2537.12445835 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.80499324 eV energy without entropy = -417.80479002 energy(sigma->0) = -417.80492550 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2766 total energy-change (2. order) :-0.3227729E-04 (-0.1695338E-07) number of electron 674.0000011 magnetization -0.0044631 augmentation part 200.2041153 magnetization -0.0033382 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.118712 electrons x Angstroem Tr[quadrupol] -14251.094176 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000412 eV added-field ion interaction -8.728462 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30938E-02 rms(broyden)= 0.30937E-02 rms(prec ) = 0.45933E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1310 12.6035 4.8604 3.3283 2.6969 2.6969 2.4036 2.0933 1.5039 1.5039 0.9014 0.9014 1.1396 1.1396 0.9511 0.8738 0.8738 0.6065 0.6065 0.0025 0.6046 0.6046 0.5564 0.4918 0.4918 0.3965 0.3858 0.3601 0.3601 0.1602 0.1650 0.1667 0.1750 0.1860 0.3163 0.3045 0.3045 0.2874 0.2690 0.2349 0.2636 0.2536 0.2518 0.2438 0.2426 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.92350939 Ewald energy TEWEN = 357231.31041602 -Hartree energ DENC = -407135.36131644 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.27509384 PAW double counting = 61595.13253029 -59973.91959298 entropy T*S EENTRO = -0.00020030 eigenvalues EBANDS = -2537.11609865 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.80502551 eV energy without entropy = -417.80482521 energy(sigma->0) = -417.80495875 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4877 total energy-change (2. order) :-0.3805178E-04 (-0.1464854E-06) number of electron 674.0000011 magnetization -0.0075386 augmentation part 200.2041178 magnetization -0.0062149 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.118060 electrons x Angstroem Tr[quadrupol] -14251.112472 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000408 eV added-field ion interaction -8.328298 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17674E-02 rms(broyden)= 0.17672E-02 rms(prec ) = 0.26146E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0595 12.1586 4.6407 2.7619 1.4824 1.4824 1.6482 1.6482 1.1895 1.1895 0.9380 0.9380 1.0765 1.0765 0.0013 0.8352 0.8352 0.5990 0.5990 0.6524 0.6075 0.6075 0.5164 0.4086 0.1650 0.1667 0.1725 0.1862 0.3703 0.3703 0.3488 0.3185 0.3042 0.3011 0.2772 0.2368 0.2426 0.2426 0.2647 0.2669 0.2516 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.32367721 Ewald energy TEWEN = 357231.31041602 -Hartree energ DENC = -407135.40939628 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.27525356 PAW double counting = 61595.14192729 -59973.92879927 entropy T*S EENTRO = -0.00019803 eigenvalues EBANDS = -2537.46857738 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.80506357 eV energy without entropy = -417.80486554 energy(sigma->0) = -417.80499756 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5331 total energy-change (2. order) :-0.4866090E-04 (-0.1825801E-06) number of electron 674.0000011 magnetization -0.0052182 augmentation part 200.2041476 magnetization -0.0032168 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.117128 electrons x Angstroem Tr[quadrupol] -14251.130212 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000401 eV added-field ion interaction -7.913030 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30813E-03 rms(broyden)= 0.30691E-03 rms(prec ) = 0.32689E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0606 12.1504 4.6836 3.0132 1.7256 1.7256 1.7012 1.7012 1.1431 1.1431 0.9365 0.9365 1.0030 1.0030 0.9225 0.0012 0.6395 0.6395 0.6863 0.6501 0.5523 0.5523 0.5723 0.5723 0.3881 0.3701 0.3561 0.1862 0.1714 0.1649 0.1667 0.3301 0.3056 0.3042 0.3006 0.2769 0.2724 0.2649 0.2378 0.2420 0.2420 0.2503 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.73895178 Ewald energy TEWEN = 357231.31041602 -Hartree energ DENC = -407135.43409373 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.27525267 PAW double counting = 61595.11819334 -59973.90470547 entropy T*S EENTRO = -0.00019539 eigenvalues EBANDS = -2537.85956476 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.80511223 eV energy without entropy = -417.80491684 energy(sigma->0) = -417.80504710 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2461 total energy-change (2. order) : 0.3456807E-07 (-0.4118112E-08) number of electron 674.0000011 magnetization -0.0052182 augmentation part 200.2041476 magnetization -0.0032168 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.117220 electrons x Angstroem Tr[quadrupol] -14251.130317 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000402 eV added-field ion interaction -7.919264 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.73271672 Ewald energy TEWEN = 357231.31041602 -Hartree energ DENC = -407135.46605600 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.27537958 PAW double counting = 61595.10487388 -59973.89153554 entropy T*S EENTRO = -0.00019593 eigenvalues EBANDS = -2537.82134423 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.80511219 eV energy without entropy = -417.80491626 energy(sigma->0) = -417.80504688 -------------------------------------------------------------------------------------------------------- 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 -73.8390 2 -73.8397 3 -73.8372 4 -73.8380 5 -73.8263 6 -73.8133 7 -73.8230 8 -73.8310 9 -73.8420 10 -73.8328 11 -73.8458 12 -73.8160 13 -73.8386 14 -73.8403 15 -73.8457 16 -73.8353 17 -74.3671 18 -74.3690 19 -74.3529 20 -74.3412 21 -74.3682 22 -74.3618 23 -74.3500 24 -74.3652 25 -74.3338 26 -74.3585 27 -74.3565 28 -74.3610 29 -74.3721 30 -74.3666 31 -74.3621 32 -74.3305 33 -74.3609 34 -74.3477 35 -74.3661 36 -74.3689 37 -74.3636 38 -74.3598 39 -74.3618 40 -74.3661 41 -74.3399 42 -74.3502 43 -74.3461 44 -74.3397 45 -74.3365 46 -74.3568 47 -74.3891 48 -74.3545 49 -73.8395 50 -73.8582 51 -73.8423 52 -73.8687 53 -74.2141 54 -73.8320 55 -73.8446 56 -73.8631 57 -73.8685 58 -73.8520 59 -73.8557 60 -73.8542 61 -73.8664 62 -73.8283 63 -73.8267 64 -73.8687 65 -39.8826 66 -40.2666 67 -39.5820 68 -40.7458 69 -77.0225 70 -77.1582 71 -77.0673 72 -76.0135 73 -95.1422 E-fermi : -0.1873 XC(G=0): -5.1162 alpha+bet : -5.3956 Fermi energy: -0.1872993235 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.5909 1.00000 2 -21.6351 1.00000 3 -21.1959 1.00000 4 -20.6104 1.00000 5 -12.6529 1.00000 6 -9.7958 1.00000 7 -9.7118 1.00000 8 -9.4419 1.00000 9 -8.4408 1.00000 10 -7.9727 1.00000 11 -7.9587 1.00000 12 -7.9566 1.00000 13 -7.9546 1.00000 14 -7.9495 1.00000 15 -7.9461 1.00000 16 -7.7967 1.00000 17 -7.3182 1.00000 18 -7.2659 1.00000 19 -7.2052 1.00000 20 -7.0304 1.00000 21 -7.0233 1.00000 22 -7.0201 1.00000 23 -6.9437 1.00000 24 -6.8823 1.00000 25 -6.8800 1.00000 26 -6.8782 1.00000 27 -6.8641 1.00000 28 -6.8598 1.00000 29 -6.8591 1.00000 30 -6.8544 1.00000 31 -6.8494 1.00000 32 -6.5936 1.00000 33 -6.4193 1.00000 34 -6.4156 1.00000 35 -6.4006 1.00000 36 -6.1224 1.00000 37 -6.1200 1.00000 38 -6.1164 1.00000 39 -6.1148 1.00000 40 -6.1145 1.00000 41 -6.1110 1.00000 42 -6.1088 1.00000 43 -6.1076 1.00000 44 -6.1070 1.00000 45 -6.1044 1.00000 46 -6.1041 1.00000 47 -6.1027 1.00000 48 -6.0985 1.00000 49 -6.0969 1.00000 50 -6.0834 1.00000 51 -6.0115 1.00000 52 -6.0085 1.00000 53 -6.0045 1.00000 54 -5.9552 1.00000 55 -5.9518 1.00000 56 -5.9455 1.00000 57 -5.9429 1.00000 58 -5.9414 1.00000 59 -5.9381 1.00000 60 -5.7778 1.00000 61 -5.7617 1.00000 62 -5.7575 1.00000 63 -5.7513 1.00000 64 -5.7441 1.00000 65 -5.7351 1.00000 66 -5.6436 1.00000 67 -5.6334 1.00000 68 -5.6281 1.00000 69 -5.6258 1.00000 70 -5.6218 1.00000 71 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pbe. 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-.184E+02 0.168E-03 -.190E-04 0.230E-02 ----------------------------------------------------------------------------------------------- -.348E+02 -.141E+02 0.299E+02 -.142E-12 0.270E-12 -.796E-11 0.348E+02 0.141E+02 -.293E+02 0.698E-03 -.525E-03 -.606E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 10.95923 6.34544 0.05496 -0.001893 0.000851 -0.014145 9.57420 8.74716 0.05479 0.002155 0.006599 -0.021030 8.18899 6.34596 0.05994 0.000105 0.003186 0.013308 6.80262 8.74708 0.05992 -0.002628 -0.001390 0.017202 12.34423 3.94473 0.05498 -0.001023 0.002881 -0.019079 10.95979 1.54651 0.05410 0.000085 0.003162 -0.010196 9.57537 3.94507 0.05578 -0.001367 0.005163 -0.003368 2.64366 1.54564 0.05235 0.002106 0.005361 -0.032155 15.11733 8.74713 0.06013 0.006663 0.000977 0.020499 13.73010 6.34600 0.05823 0.001129 0.007397 -0.005387 12.34449 8.74634 0.05804 -0.001009 0.005611 -0.004729 5.41669 6.34599 0.05745 0.003481 0.001594 0.015394 8.18890 1.54543 0.05552 0.000436 0.005316 -0.006212 6.80312 3.94513 0.06059 0.002609 0.007252 0.016935 5.41572 1.54474 0.05854 0.002661 0.002068 -0.005952 4.02965 3.94415 0.05850 0.006402 0.003646 -0.004673 12.34519 7.14483 2.35188 -0.001898 -0.006030 -0.049407 10.95907 4.74323 2.35203 -0.010149 -0.004960 -0.037452 9.57219 7.14770 2.35114 -0.006049 -0.002786 -0.043215 13.73461 4.74513 2.35034 -0.020653 -0.008094 -0.077220 10.95876 9.54478 2.35382 -0.001230 -0.006655 -0.040949 4.03266 2.34461 2.35279 -0.010510 -0.011074 -0.062994 8.18874 9.54560 2.34789 -0.001331 -0.009146 -0.043790 12.34637 2.34257 2.34938 -0.014340 -0.015794 -0.055430 8.18205 4.74715 2.35908 0.008650 0.004663 -0.028275 6.79716 7.14036 2.36303 -0.000043 0.007364 -0.000408 5.41533 4.74587 2.36134 0.007866 -0.004820 -0.051364 15.12048 7.14092 2.35964 0.002633 0.011312 -0.023811 9.57272 2.34418 2.35244 0.007844 -0.013884 -0.044852 13.72972 9.54308 2.35230 0.001061 -0.003022 -0.036865 6.79877 2.34480 2.35458 0.010625 -0.010871 -0.046240 16.50322 9.53702 2.35847 0.000617 -0.021439 -0.010830 5.41930 3.13853 4.61221 0.009550 -0.023558 -0.023753 4.02783 5.53699 4.60920 -0.012584 -0.010170 0.017568 2.63957 3.13740 4.59728 -0.049842 -0.022456 -0.036653 12.34062 5.53297 4.59838 -0.019714 -0.007200 -0.009833 6.80413 0.73996 4.60414 0.007630 0.001834 0.023278 10.95624 7.93513 4.60371 0.001916 -0.005914 0.013569 4.02696 0.73766 4.60177 -0.004162 -0.001172 0.014882 13.72882 7.94112 4.60394 -0.002747 0.008212 0.018834 9.57101 5.53265 4.60656 -0.018480 0.009838 0.035383 8.18954 3.14159 4.60796 0.015241 -0.003637 0.009263 6.79443 5.54203 4.63052 0.004434 -0.015608 0.058282 10.95510 3.13705 4.60945 -0.005850 -0.009099 0.021028 8.18667 7.93906 4.60520 0.005355 -0.012191 0.045489 1.25317 0.73744 4.59999 -0.011002 -0.018455 0.017031 5.41585 7.92008 4.63832 -0.008928 -0.020434 0.104654 9.57408 0.74028 4.60003 0.013522 -0.018984 0.020759 6.81212 3.90776 6.90847 -0.002559 -0.042220 0.008875 5.41342 1.52144 6.89998 0.004055 -0.022001 0.028866 4.01140 3.89905 6.87610 -0.039620 -0.051717 -0.058907 8.18413 1.52729 6.91028 0.002909 -0.004184 0.035402 5.39655 6.31138 6.94304 0.013505 -0.061083 -0.041676 15.10370 8.74652 6.89449 -0.003843 -0.006275 0.049934 13.69992 6.33352 6.87869 -0.023124 -0.014651 -0.015817 12.33663 8.73301 6.89965 -0.003984 0.010996 0.017400 2.63980 1.52495 6.89904 -0.013989 -0.019588 0.022454 12.33600 3.92535 6.90078 -0.016109 -0.003973 0.033071 10.95652 1.52954 6.90324 -0.008216 0.001794 0.028156 9.57272 3.92457 6.92843 -0.018546 -0.005079 0.087834 9.57007 8.72753 6.89975 -0.012006 -0.011486 0.018612 8.20072 6.32656 6.91612 -0.024682 0.020263 -0.074291 6.80836 8.73905 6.90112 -0.003318 -0.017787 0.048179 10.95428 6.32719 6.90297 -0.028712 -0.003473 0.023309 8.79199 3.23500 9.22167 0.137480 -0.175763 0.833925 8.33517 5.60055 9.07439 0.078039 0.195941 -0.807220 5.63970 5.13990 9.42227 0.103666 -0.268155 0.195869 5.43466 6.69158 9.47056 -0.003507 0.264590 0.291978 8.38499 5.73973 10.05715 -0.219478 -0.292598 0.740649 5.04592 5.88379 9.09340 -0.080653 0.572506 -0.201968 8.83278 3.26562 10.25602 -0.113291 0.041831 -1.227965 6.46619 4.10456 10.27306 0.746620 0.063816 -0.044444 7.83679 4.39866 10.80443 -0.387981 0.012852 0.374680 ----------------------------------------------------------------------------------- total drift: 0.000288 -0.000188 0.008709 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.6607562561 eV energy without entropy= -455.6605603276 energy(sigma->0) = -455.66069095 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 7.791 2 0.375 0.214 7.202 7.791 3 0.375 0.214 7.202 7.791 4 0.375 0.214 7.202 7.791 5 0.375 0.214 7.204 7.792 6 0.375 0.213 7.205 7.793 7 0.375 0.213 7.204 7.792 8 0.374 0.214 7.204 7.791 9 0.375 0.214 7.202 7.791 10 0.375 0.214 7.203 7.791 11 0.375 0.214 7.202 7.791 12 0.376 0.212 7.203 7.791 13 0.375 0.213 7.203 7.791 14 0.375 0.214 7.202 7.791 15 0.375 0.214 7.202 7.791 16 0.375 0.214 7.203 7.791 17 0.366 0.274 7.197 7.837 18 0.366 0.273 7.196 7.835 19 0.365 0.273 7.198 7.837 20 0.365 0.274 7.201 7.839 21 0.366 0.274 7.197 7.837 22 0.366 0.274 7.198 7.837 23 0.365 0.273 7.198 7.837 24 0.365 0.273 7.196 7.835 25 0.365 0.272 7.200 7.837 26 0.365 0.273 7.197 7.835 27 0.365 0.274 7.198 7.837 28 0.365 0.274 7.197 7.836 29 0.366 0.273 7.195 7.834 30 0.366 0.274 7.197 7.837 31 0.366 0.274 7.197 7.837 32 0.365 0.272 7.201 7.837 33 0.366 0.274 7.199 7.839 34 0.366 0.275 7.200 7.841 35 0.366 0.275 7.198 7.840 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 0.365 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 0.366 0.273 7.199 7.838 43 0.366 0.274 7.198 7.837 44 0.366 0.273 7.201 7.840 45 0.365 0.272 7.202 7.839 46 0.366 0.273 7.198 7.837 47 0.367 0.275 7.191 7.833 48 0.366 0.273 7.199 7.838 49 0.373 0.215 7.216 7.804 50 0.376 0.216 7.203 7.794 51 0.375 0.213 7.216 7.804 52 0.377 0.218 7.202 7.797 53 0.358 0.243 7.167 7.768 54 0.375 0.214 7.209 7.798 55 0.374 0.213 7.212 7.799 56 0.376 0.216 7.201 7.794 57 0.376 0.216 7.201 7.794 58 0.376 0.215 7.203 7.794 59 0.376 0.216 7.202 7.793 60 0.379 0.221 7.207 7.808 61 0.376 0.216 7.201 7.793 62 0.380 0.220 7.218 7.817 63 0.374 0.213 7.208 7.796 64 0.376 0.217 7.201 7.794 65 1.083 0.577 0.301 1.961 66 1.151 0.670 0.343 2.164 67 1.132 0.746 0.344 2.222 68 1.178 0.633 0.356 2.168 69 0.151 0.632 0.000 0.784 70 0.147 0.640 0.000 0.787 71 0.151 0.630 0.000 0.782 72 0.152 0.628 0.000 0.781 73 0.518 0.673 0.097 1.288 -------------------------------------------------- tot 29.36 21.48 462.29 513.14 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): 5979.251 User time (sec): 4680.210 System time (sec): 1299.041 Elapsed time (sec): 5989.926 Maximum memory used (kb): 216840. Average memory used (kb): N/A Minor page faults: 179709 Major page faults: 0 Voluntary context switches: 3773