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 13:34:57 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.658 0.661 0.002- 3 2.77 10 2.77 7 2.77 5 2.77 11 2.77 2 2.77 17 2.80 19 2.80 18 2.80 2 0.408 0.911 0.002- 15 2.77 11 2.77 4 2.77 8 2.77 3 2.77 1 2.77 23 2.79 19 2.80 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 2.80 4 0.158 0.911 0.002- 8 2.77 2 2.77 6 2.77 9 2.77 12 2.77 3 2.77 23 2.79 32 2.80 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 4 2.77 6 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 6 2.77 4 2.77 11 2.77 12 2.77 10 2.77 30 2.79 32 2.80 28 2.80 10 0.908 0.661 0.002- 1 2.77 11 2.77 5 2.77 16 2.77 9 2.77 12 2.77 17 2.79 20 2.80 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 2.79 17 2.80 21 2.80 12 0.158 0.661 0.002- 3 2.77 4 2.77 9 2.77 14 2.77 10 2.77 16 2.77 28 2.80 26 2.80 27 2.80 13 0.658 0.161 0.002- 9 2.77 6 2.77 14 2.77 7 2.77 11 2.77 15 2.77 29 2.80 30 2.80 31 2.80 14 0.408 0.411 0.002- 13 2.77 3 2.77 7 2.77 15 2.77 12 2.77 16 2.77 31 2.80 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 19 2.77 18 2.77 20 2.77 28 2.77 10 2.79 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 19 2.78 20 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 41 2.77 17 2.77 25 2.77 26 2.77 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 28 2.77 27 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 2.76 19 2.77 23 2.77 30 2.77 22 2.77 17 2.77 31 2.77 11 2.80 15 2.80 2 2.80 22 0.242 0.244 0.081- 35 2.76 39 2.76 33 2.77 31 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 0.241 0.994 0.081- 39 2.76 46 2.76 45 2.77 19 2.77 21 2.77 24 2.77 32 2.77 22 2.77 26 2.78 4 2.79 2 2.79 8 2.80 24 0.992 0.244 0.081- 35 2.75 46 2.76 44 2.77 23 2.77 18 2.77 22 2.77 29 2.77 20 2.77 32 2.78 8 2.80 6 2.80 5 2.80 25 0.491 0.494 0.081- 41 2.75 42 2.76 26 2.77 27 2.77 31 2.77 19 2.77 43 2.77 29 2.78 18 2.78 14 2.80 3 2.80 7 2.81 26 0.241 0.744 0.081- 45 2.75 28 2.76 27 2.77 25 2.77 32 2.77 47 2.77 43 2.77 19 2.77 23 2.78 12 2.80 3 2.80 4 2.81 27 0.241 0.494 0.081- 34 2.76 26 2.77 33 2.77 28 2.77 20 2.77 25 2.77 43 2.77 22 2.77 31 2.77 14 2.80 16 2.80 12 2.80 28 0.992 0.744 0.081- 40 2.76 34 2.76 26 2.76 27 2.77 20 2.77 32 2.77 47 2.77 17 2.77 30 2.78 12 2.80 10 2.80 9 2.80 29 0.741 0.244 0.081- 48 2.76 44 2.76 42 2.76 18 2.77 31 2.77 30 2.77 24 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 2.77 28 2.78 9 2.79 11 2.79 13 2.80 31 0.491 0.244 0.081- 37 2.76 33 2.76 42 2.76 22 2.77 27 2.77 21 2.77 25 2.77 29 2.77 30 2.77 15 2.80 14 2.80 13 2.80 32 0.992 0.993 0.081- 46 2.75 48 2.75 26 2.77 28 2.77 23 2.77 30 2.77 24 2.78 29 2.78 47 2.79 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 42 2.77 37 2.77 34 2.77 39 2.78 51 2.78 35 2.78 49 2.80 50 2.80 34 0.075 0.577 0.159- 27 2.76 47 2.76 20 2.76 28 2.76 43 2.77 35 2.77 33 2.77 36 2.77 40 2.77 55 2.79 51 2.80 53 2.82 35 0.075 0.327 0.158- 24 2.75 22 2.76 20 2.76 36 2.77 39 2.77 34 2.77 51 2.77 44 2.77 46 2.77 33 2.78 58 2.80 57 2.81 36 0.825 0.576 0.158- 18 2.75 20 2.76 17 2.76 35 2.77 44 2.77 41 2.77 38 2.77 34 2.77 55 2.78 40 2.78 64 2.81 58 2.81 37 0.575 0.077 0.158- 30 2.76 21 2.76 31 2.76 40 2.77 48 2.77 33 2.77 42 2.77 39 2.78 38 2.78 50 2.80 52 2.80 56 2.81 38 0.575 0.826 0.158- 19 2.76 17 2.76 21 2.76 45 2.77 40 2.77 36 2.77 41 2.77 39 2.77 37 2.78 56 2.80 61 2.80 64 2.81 39 0.325 0.077 0.158- 21 2.76 23 2.76 22 2.76 45 2.77 35 2.77 46 2.77 38 2.77 33 2.78 37 2.78 50 2.80 57 2.80 61 2.81 40 0.825 0.827 0.158- 17 2.76 28 2.76 30 2.76 37 2.77 38 2.77 47 2.77 48 2.77 34 2.77 36 2.78 55 2.79 54 2.79 56 2.80 41 0.575 0.576 0.158- 25 2.75 18 2.76 42 2.76 44 2.77 36 2.77 19 2.77 38 2.77 45 2.78 43 2.78 62 2.80 64 2.80 60 2.83 42 0.575 0.327 0.159- 29 2.76 25 2.76 41 2.76 31 2.76 44 2.77 33 2.77 48 2.77 37 2.77 43 2.78 49 2.79 52 2.81 60 2.82 43 0.324 0.577 0.159- 47 2.75 34 2.77 33 2.77 27 2.77 45 2.77 26 2.77 25 2.77 42 2.78 41 2.78 62 2.80 49 2.81 53 2.82 44 0.825 0.327 0.159- 29 2.76 48 2.77 24 2.77 41 2.77 42 2.77 18 2.77 36 2.77 46 2.77 35 2.77 58 2.79 59 2.80 60 2.82 45 0.325 0.827 0.158- 26 2.75 19 2.76 23 2.77 38 2.77 47 2.77 39 2.77 43 2.77 46 2.77 41 2.78 63 2.80 61 2.80 62 2.81 46 0.075 0.077 0.158- 32 2.75 23 2.76 24 2.76 48 2.77 44 2.77 35 2.77 45 2.77 39 2.77 47 2.78 57 2.80 59 2.80 63 2.80 47 0.076 0.825 0.159- 43 2.75 34 2.76 26 2.77 45 2.77 28 2.77 40 2.77 46 2.78 54 2.79 63 2.79 48 2.79 32 2.79 53 2.82 48 0.825 0.077 0.158- 32 2.75 30 2.76 29 2.76 44 2.77 46 2.77 37 2.77 42 2.77 40 2.77 47 2.79 54 2.80 59 2.80 52 2.81 49 0.411 0.407 0.238- 52 2.75 60 2.76 50 2.77 62 2.79 42 2.79 53 2.79 33 2.80 51 2.80 43 2.81 50 0.409 0.158 0.237- 56 2.76 51 2.76 61 2.77 49 2.77 52 2.77 57 2.77 39 2.80 37 2.80 33 2.80 51 0.159 0.406 0.237- 57 2.75 50 2.76 58 2.76 35 2.77 33 2.78 53 2.78 49 2.80 34 2.80 55 2.80 52 0.659 0.159 0.238- 49 2.75 54 2.75 60 2.77 56 2.77 50 2.77 59 2.77 37 2.80 48 2.81 42 2.81 53 0.158 0.658 0.239- 68 2.54 67 2.76 55 2.78 51 2.78 49 2.79 54 2.79 63 2.80 62 2.81 43 2.82 47 2.82 34 2.82 54 0.907 0.911 0.237- 52 2.75 59 2.76 56 2.77 47 2.79 55 2.79 40 2.79 63 2.79 53 2.79 48 2.80 55 0.906 0.660 0.237- 64 2.75 56 2.76 58 2.77 36 2.78 53 2.78 40 2.79 54 2.79 34 2.79 51 2.80 56 0.658 0.909 0.238- 55 2.76 50 2.76 61 2.77 54 2.77 52 2.77 64 2.77 38 2.80 40 2.80 37 2.81 57 0.159 0.159 0.237- 51 2.75 63 2.75 59 2.77 61 2.77 50 2.77 58 2.77 39 2.80 46 2.80 35 2.81 58 0.908 0.409 0.238- 51 2.76 60 2.76 59 2.77 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 2.77 60 2.77 63 2.77 57 2.77 52 2.77 48 2.80 46 2.80 44 2.80 60 0.659 0.409 0.239- 65 2.57 49 2.76 58 2.76 59 2.77 62 2.77 52 2.77 64 2.77 42 2.82 44 2.82 41 2.83 61 0.409 0.909 0.238- 62 2.76 63 2.76 56 2.77 50 2.77 64 2.77 57 2.77 45 2.80 38 2.80 39 2.81 62 0.410 0.659 0.238- 66 2.26 64 2.75 61 2.76 60 2.77 63 2.78 49 2.79 43 2.80 41 2.80 53 2.81 45 2.81 63 0.159 0.910 0.238- 57 2.75 61 2.76 59 2.77 62 2.78 47 2.79 54 2.79 45 2.80 46 2.80 53 2.80 64 0.659 0.659 0.238- 55 2.75 62 2.75 61 2.77 58 2.77 56 2.77 60 2.77 41 2.80 36 2.81 38 2.81 65 0.624 0.338 0.319- 71 0.92 66 2.39 60 2.57 66 0.461 0.582 0.311- 69 1.09 62 2.26 65 2.39 67 0.243 0.535 0.324- 70 1.03 72 1.53 68 1.56 53 2.76 68 0.143 0.696 0.326- 70 0.97 67 1.56 53 2.54 69 0.458 0.598 0.348- 66 1.09 70 0.147 0.612 0.313- 68 0.97 67 1.03 71 0.631 0.338 0.351- 65 0.92 72 0.366 0.430 0.353- 67 1.53 73 0.475 0.459 0.371- IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6658 direct lattice vectors reciprocal lattice vectors 11.086898360 0.000000000 0.000000000 0.090196552 -0.052074996 0.000000000 5.543448630 9.601535950 0.000000000 0.000000000 0.104150003 0.000000000 0.000000000 0.000000000 29.052413270 0.000000000 0.000000000 0.034420548 length of vectors 11.086898360 11.086898363 29.052413270 0.104150003 0.104150003 0.034420548 position of ions in fractional coordinates (direct lattice) 0.658030620 0.660860200 0.002000870 0.408025430 0.910964350 0.001999440 0.408121160 0.660895960 0.002120080 0.158050140 0.910982020 0.002117160 0.907973200 0.410816900 0.002000860 0.907990350 0.161014090 0.001969900 0.658195650 0.410842620 0.002014380 0.157961660 0.160913700 0.001942650 0.907985390 0.910978940 0.002116910 0.907937270 0.660886910 0.002087210 0.657965370 0.910886420 0.002082650 0.158060780 0.660909660 0.002045960 0.658106600 0.160905530 0.002009130 0.408148300 0.410837970 0.002132490 0.408013850 0.160854050 0.002095790 0.158029120 0.410764890 0.002092490 0.741384340 0.744151790 0.080989570 0.741440450 0.494032270 0.080988050 0.491178750 0.744415390 0.080953610 0.991700710 0.494226070 0.080978780 0.491368250 0.994090780 0.081037780 0.241600250 0.244215380 0.081030780 0.241486940 0.994151260 0.080876400 0.991560990 0.244033160 0.080910550 0.490809740 0.494364450 0.081188020 0.241260450 0.743676730 0.081283440 0.241256550 0.494285200 0.081286340 0.991876970 0.743717200 0.081204240 0.741299020 0.244170900 0.081008510 0.741374890 0.993943160 0.080993000 0.491091150 0.244221910 0.081065050 0.991768580 0.993451190 0.081147550 0.325266260 0.326952310 0.158747220 0.075020850 0.576718890 0.158630580 0.074818790 0.326828340 0.158244430 0.824985930 0.576262460 0.158239740 0.575127400 0.077021060 0.158396770 0.574944880 0.826465520 0.158394840 0.324785970 0.076814110 0.158327990 0.824747930 0.826999270 0.158387280 0.575150320 0.576225580 0.158456250 0.574911390 0.327211390 0.158537870 0.324245550 0.577160540 0.159239190 0.824803570 0.326668510 0.158544860 0.324905990 0.826852530 0.158402280 0.074602520 0.076830330 0.158272170 0.075898380 0.825113150 0.159370370 0.824912840 0.077146570 0.158253590 0.410874550 0.407176370 0.237886440 0.408980730 0.158390590 0.237483070 0.158684710 0.406446580 0.236883490 0.658669400 0.159020300 0.237849110 0.157848400 0.657956810 0.239015760 0.906772650 0.910950630 0.237272470 0.905916760 0.659676520 0.236858070 0.657963080 0.909444420 0.237502380 0.158660210 0.158811270 0.237459100 0.908284000 0.408816020 0.237503790 0.908667220 0.159229810 0.237616720 0.659085220 0.408597020 0.238518690 0.408706560 0.908972720 0.237512940 0.410222130 0.659198340 0.237883400 0.158981460 0.910226100 0.237506590 0.658580790 0.659004810 0.237613030 0.623777180 0.338237220 0.319497330 0.460703840 0.581599660 0.311094850 0.243291080 0.535082270 0.324450300 0.143490000 0.695528490 0.325546920 0.458274510 0.597820700 0.348018970 0.146825850 0.612269540 0.313158320 0.631181810 0.338265390 0.351014050 0.366340770 0.429786340 0.353376610 0.475199820 0.459079880 0.371043960 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) 0.65803062 0.66086020 0.00200087 0.40802543 0.91096435 0.00199944 0.40812116 0.66089596 0.00212008 0.15805014 0.91098202 0.00211716 0.90797320 0.41081690 0.00200086 0.90799035 0.16101409 0.00196990 0.65819565 0.41084262 0.00201438 0.15796166 0.16091370 0.00194265 0.90798539 0.91097894 0.00211691 0.90793727 0.66088691 0.00208721 0.65796537 0.91088642 0.00208265 0.15806078 0.66090966 0.00204596 0.65810660 0.16090553 0.00200913 0.40814830 0.41083797 0.00213249 0.40801385 0.16085405 0.00209579 0.15802912 0.41076489 0.00209249 0.74138434 0.74415179 0.08098957 0.74144045 0.49403227 0.08098805 0.49117875 0.74441539 0.08095361 0.99170071 0.49422607 0.08097878 0.49136825 0.99409078 0.08103778 0.24160025 0.24421538 0.08103078 0.24148694 0.99415126 0.08087640 0.99156099 0.24403316 0.08091055 0.49080974 0.49436445 0.08118802 0.24126045 0.74367673 0.08128344 0.24125655 0.49428520 0.08128634 0.99187697 0.74371720 0.08120424 0.74129902 0.24417090 0.08100851 0.74137489 0.99394316 0.08099300 0.49109115 0.24422191 0.08106505 0.99176858 0.99345119 0.08114755 0.32526626 0.32695231 0.15874722 0.07502085 0.57671889 0.15863058 0.07481879 0.32682834 0.15824443 0.82498593 0.57626246 0.15823974 0.57512740 0.07702106 0.15839677 0.57494488 0.82646552 0.15839484 0.32478597 0.07681411 0.15832799 0.82474793 0.82699927 0.15838728 0.57515032 0.57622558 0.15845625 0.57491139 0.32721139 0.15853787 0.32424555 0.57716054 0.15923919 0.82480357 0.32666851 0.15854486 0.32490599 0.82685253 0.15840228 0.07460252 0.07683033 0.15827217 0.07589838 0.82511315 0.15937037 0.82491284 0.07714657 0.15825359 0.41087455 0.40717637 0.23788644 0.40898073 0.15839059 0.23748307 0.15868471 0.40644658 0.23688349 0.65866940 0.15902030 0.23784911 0.15784840 0.65795681 0.23901576 0.90677265 0.91095063 0.23727247 0.90591676 0.65967652 0.23685807 0.65796308 0.90944442 0.23750238 0.15866021 0.15881127 0.23745910 0.90828400 0.40881602 0.23750379 0.90866722 0.15922981 0.23761672 0.65908522 0.40859702 0.23851869 0.40870656 0.90897272 0.23751294 0.41022213 0.65919834 0.23788340 0.15898146 0.91022610 0.23750659 0.65858079 0.65900481 0.23761303 0.62377718 0.33823722 0.31949733 0.46070384 0.58159966 0.31109485 0.24329108 0.53508227 0.32445030 0.14349000 0.69552849 0.32554692 0.45827451 0.59782070 0.34801897 0.14682585 0.61226954 0.31315832 0.63118181 0.33826539 0.35101405 0.36634077 0.42978634 0.35337661 0.47519982 0.45907988 0.37104396 position of ions in cartesian coordinates (Angst): 10.95896317 6.34527297 0.05813010 9.57362055 8.74665696 0.05808856 8.18844062 6.34561632 0.06159344 6.80226787 8.74682661 0.06150861 12.34394896 3.94447323 0.05812981 10.95937006 1.54598257 0.05723035 9.57483323 3.94472019 0.05852260 2.64332170 1.54501868 0.05643867 15.11670669 8.74679704 0.06150134 13.72980087 6.34552943 0.06063849 12.34424726 8.74590871 0.06050601 5.41612255 6.34574786 0.05944008 8.18833252 1.54494023 0.05837008 6.80255790 3.94467554 0.06195398 5.41529425 1.54444594 0.06088776 4.02910686 3.94397386 0.06079188 12.34482004 7.14500016 2.35294246 10.95891742 4.74346860 2.35289830 9.57227735 7.14753113 2.35189773 13.73460181 4.74532938 2.35262898 10.95844102 9.54479836 2.35434308 4.03239283 2.34484275 2.35413971 8.18836760 9.54537906 2.34965460 12.34612120 2.34309316 2.35064674 8.18204163 4.74665804 2.35870791 6.79736384 7.14043886 2.36148009 5.41483146 4.74589712 2.36156434 15.11959725 7.14082743 2.35917914 9.57225573 2.34441567 2.35349271 13.72942090 9.54338098 2.35304211 6.79850928 2.34490545 2.35513533 16.50278308 9.53865732 2.35753216 5.41863730 3.13924436 4.61198984 4.02876008 5.53738716 4.60860117 2.64126443 3.13805406 4.59738258 12.34101650 5.53300473 4.59724632 6.80334132 0.73952048 4.60180842 10.95582460 7.93533840 4.60175235 4.02668411 0.73753344 4.59981020 13.72832444 7.94046322 4.60153272 9.57091004 5.53265062 4.60353646 8.18786368 3.14173192 4.60590772 6.79433726 5.54162767 4.62628276 10.95538345 3.13651944 4.60611079 8.18581421 7.93905429 4.60196850 1.25301554 0.73768918 4.59818849 5.41544999 7.92235357 4.63009385 9.57338286 0.74072557 4.59764870 6.81248567 3.90951855 6.91117517 5.41235788 1.52079294 6.89945629 4.01243699 3.90251145 6.88203705 8.18412155 1.52683913 6.91009064 5.39739894 6.31739596 6.94398464 15.10310423 8.74652522 6.89333786 13.70068994 6.33390782 6.88129854 12.33622822 8.73206329 6.90001730 2.63941174 1.52483212 6.89875991 12.33630300 3.92526171 6.90005826 10.95698338 1.52885075 6.90333915 9.57224744 3.92315898 6.92954355 9.57013167 8.72753425 6.90032409 8.20232320 6.32931656 6.91108685 6.80840292 8.73956862 6.90013961 10.95477759 6.32745837 6.90323195 8.79075485 3.24759683 9.28216847 8.33184449 5.58425004 9.03805615 5.66354455 5.13761165 9.42606420 5.44648550 6.67814180 9.45792366 8.39483125 5.73999694 10.11079094 5.02192802 5.87872800 9.09800493 8.87300539 3.24786730 10.19780524 6.44408138 4.12660899 10.26644331 7.81337784 4.40787197 10.77972247 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231 k-point 2 : 0.3333 0.0000 0.0000 plane waves: 56149 k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149 k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149 k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196 maximum and minimum number of plane-waves per node : 3542 3485 maximum number of plane-waves: 56231 maximum index in each direction: IXMAX= 18 IYMAX= 18 IZMAX= 47 IXMIN= -18 IYMIN= -18 IZMIN= -47 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 80 to avoid them WARNING: aliasing errors must be expected set NGY to 80 to avoid them NGZ is ok and might be reduce to 192 parallel 3D FFT for wavefunctions: minimum data exchange during FFTs selected (reduces bandwidth) parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 37 NGY = 37 NGZ = 95 (NGX =144 NGY =144 NGZ =384) gives a total of 130055 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 674.0000000 magnetization 73.0000000 keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for augmentation-charges 4536 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.122 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9000 total energy-change (2. order) : 0.4235472E+04 (-0.2539651E+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 249, dipolmoment 0.000000 0.000000 -0.000224 electrons x Angstroem Tr[quadrupol] -14246.280912 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.003779 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64860443 Ewald energy TEWEN = 357407.55590226 -Hartree energ DENC = -407891.11109017 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.63688097 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00275877 eigenvalues EBANDS = 2476.94176488 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4235.47186062 eV energy without entropy = 4235.47461939 energy(sigma->0) = 4235.47278021 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10968 total energy-change (2. order) :-0.4338175E+04 (-0.3936221E+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 249, dipolmoment 0.000000 0.000000 -0.000224 electrons x Angstroem Tr[quadrupol] -14246.280912 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.003779 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64860443 Ewald energy TEWEN = 357407.55590226 -Hartree energ DENC = -407891.11109017 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.63688097 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00251457 eigenvalues EBANDS = -1861.23352089 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -102.70318095 eV energy without entropy = -102.70066638 energy(sigma->0) = -102.70234276 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10248 total energy-change (2. order) :-0.3234373E+03 (-0.3026977E+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 249, dipolmoment 0.000000 0.000000 -0.000224 electrons x Angstroem Tr[quadrupol] -14246.280912 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.003779 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64860443 Ewald energy TEWEN = 357407.55590226 -Hartree energ DENC = -407891.11109017 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.63688097 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00998482 eigenvalues EBANDS = -2184.68332656 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.14048724 eV energy without entropy = -426.15047205 energy(sigma->0) = -426.14381551 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10984 total energy-change (2. order) :-0.8614638E+01 (-0.8493199E+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 249, dipolmoment 0.000000 0.000000 -0.000224 electrons x Angstroem Tr[quadrupol] -14246.280912 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.003779 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64860443 Ewald energy TEWEN = 357407.55590226 -Hartree energ DENC = -407891.11109017 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.63688097 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01423547 eigenvalues EBANDS = -2193.30221477 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.75512479 eV energy without entropy = -434.76936026 energy(sigma->0) = -434.75986994 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10920 total energy-change (2. order) :-0.2957045E+00 (-0.2948800E+00) number of electron 674.0000010 magnetization 69.7933024 augmentation part 188.6718946 magnetization 54.5648646 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.000224 electrons x Angstroem Tr[quadrupol] -14246.280912 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.003779 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99456E+01 rms(broyden)= 0.99453E+01 rms(prec ) = 0.10013E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64860443 Ewald energy TEWEN = 357407.55590226 -Hartree energ DENC = -407891.11109017 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.63688097 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01453591 eigenvalues EBANDS = -2193.59821966 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.05082924 eV energy without entropy = -435.06536515 energy(sigma->0) = -435.05567454 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9716 total energy-change (2. order) : 0.5589905E+02 (-0.1137931E+02) number of electron 674.0000011 magnetization 66.4230994 augmentation part 198.4767789 magnetization 48.2729805 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.021078 electrons x Angstroem Tr[quadrupol] -14237.270172 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000013 eV added-field ion interaction 0.543583 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67624E+01 rms(broyden)= 0.67622E+01 rms(prec ) = 0.69466E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0581 1.0581 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.19595313 Ewald energy TEWEN = 357407.55590226 -Hartree energ DENC = -407158.32787652 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 377.80036491 PAW double counting = 52074.50504111 -50365.85608088 entropy T*S EENTRO = 0.00550628 eigenvalues EBANDS = -2787.98122216 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.15177854 eV energy without entropy = -379.15728482 energy(sigma->0) = -379.15361397 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9904 total energy-change (2. order) :-0.1139141E+03 (-0.1544857E+02) number of electron 674.0000011 magnetization 63.2765526 augmentation part 194.5538786 magnetization 52.8076110 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.543826 electrons x Angstroem Tr[quadrupol] -14260.962156 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008652 eV added-field ion interaction -17.269929 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89219E+01 rms(broyden)= 0.89217E+01 rms(prec ) = 0.99301E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8852 1.4129 0.3575 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.37380198 Ewald energy TEWEN = 357407.55590226 -Hartree energ DENC = -407978.80731908 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.39441337 PAW double counting = 57223.15118643 -55560.69874314 entropy T*S EENTRO = -0.00261511 eigenvalues EBANDS = -2003.98316061 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -493.06590060 eV energy without entropy = -493.06328549 energy(sigma->0) = -493.06502890 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9781 total energy-change (2. order) : 0.1101981E+03 (-0.5766261E+01) number of electron 674.0000011 magnetization 61.2734235 augmentation part 201.5007198 magnetization 46.2331588 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.286980 electrons x Angstroem Tr[quadrupol] -14248.912495 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002409 eV added-field ion interaction 7.400967 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32632E+01 rms(broyden)= 0.32630E+01 rms(prec ) = 0.38625E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9474 1.9073 0.6175 0.3174 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.05094125 Ewald energy TEWEN = 357407.55590226 -Hartree energ DENC = -407378.40251783 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.85298152 PAW double counting = 60418.40124329 -58790.90943298 entropy T*S EENTRO = 0.00752767 eigenvalues EBANDS = -2489.37507518 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.86779668 eV energy without entropy = -382.87532435 energy(sigma->0) = -382.87030591 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10274 total energy-change (2. order) :-0.1405212E+03 (-0.4911198E+01) number of electron 674.0000010 magnetization 59.4220025 augmentation part 196.5419554 magnetization 46.5878518 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -3.402394 electrons x Angstroem Tr[quadrupol] -14244.595078 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.338667 eV added-field ion interaction -16.684435 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90960E+01 rms(broyden)= 0.90957E+01 rms(prec ) = 0.12615E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8346 2.1677 0.7245 0.3143 0.1319 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.62928187 Ewald energy TEWEN = 357407.55590226 -Hartree energ DENC = -407318.86075889 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.24289926 PAW double counting = 61298.22611340 -59674.96136434 entropy T*S EENTRO = -0.00372219 eigenvalues EBANDS = -2659.16793779 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -523.38895309 eV energy without entropy = -523.38523090 energy(sigma->0) = -523.38771236 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10378 total energy-change (2. order) : 0.1389881E+03 (-0.3219522E+01) number of electron 674.0000011 magnetization 58.1341925 augmentation part 201.3950321 magnetization 40.5420926 DIPCOR: dipole corrections for dipol direction 3 min pos 242, dipolmoment 0.000000 0.000000 0.621126 electrons x Angstroem Tr[quadrupol] -14249.453910 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011287 eV added-field ion interaction -2.513785 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33858E+01 rms(broyden)= 0.33854E+01 rms(prec ) = 0.37872E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7508 2.2271 0.7476 0.3919 0.2805 0.1069 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.12731125 Ewald energy TEWEN = 357407.55590226 -Hartree energ DENC = -407433.88207039 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.83624519 PAW double counting = 62132.23911691 -60516.66556008 entropy T*S EENTRO = 0.01119970 eigenvalues EBANDS = -2416.57364428 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.40086613 eV energy without entropy = -384.41206582 energy(sigma->0) = -384.40459936 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9804 total energy-change (2. order) : 0.9380376E+01 (-0.6727369E+00) number of electron 674.0000011 magnetization 57.3333797 augmentation part 201.2757396 magnetization 40.4780182 DIPCOR: dipole corrections for dipol direction 3 min pos 242, dipolmoment 0.000000 0.000000 -0.061631 electrons x Angstroem Tr[quadrupol] -14249.511842 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000111 eV added-field ion interaction 0.249431 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16792E+01 rms(broyden)= 0.16791E+01 rms(prec ) = 0.18616E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7072 2.0064 0.7455 0.7455 0.3197 0.3197 0.1062 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.90170295 Ewald energy TEWEN = 357407.55590226 -Hartree energ DENC = -407441.85208337 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.70345911 PAW double counting = 62352.08222834 -60737.35929794 entropy T*S EENTRO = 0.00400110 eigenvalues EBANDS = -2399.00703552 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.02048974 eV energy without entropy = -375.02449084 energy(sigma->0) = -375.02182344 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10252 total energy-change (2. order) :-0.4536055E+01 (-0.4930169E+00) number of electron 674.0000011 magnetization 56.1014461 augmentation part 200.9219688 magnetization 39.6735441 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -0.182896 electrons x Angstroem Tr[quadrupol] -14248.846701 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000979 eV added-field ion interaction -0.896873 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13618E+01 rms(broyden)= 0.13617E+01 rms(prec ) = 0.14492E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6903 1.9918 0.8016 0.8016 0.5112 0.3095 0.3095 0.1066 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.75453171 Ewald energy TEWEN = 357407.55590226 -Hartree energ DENC = -407434.87866219 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.75427828 PAW double counting = 61853.88129706 -60232.18195082 entropy T*S EENTRO = -0.00407399 eigenvalues EBANDS = -2413.38850069 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.55654506 eV energy without entropy = -379.55247108 energy(sigma->0) = -379.55518707 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10126 total energy-change (2. order) :-0.2613576E+01 (-0.1587470E+00) number of electron 674.0000011 magnetization 53.9869063 augmentation part 200.7381160 magnetization 38.2146657 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -0.119452 electrons x Angstroem Tr[quadrupol] -14249.372255 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000417 eV added-field ion interaction -0.585759 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12781E+01 rms(broyden)= 0.12781E+01 rms(prec ) = 0.13485E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6924 2.0923 0.9997 0.7047 0.7047 0.3386 0.3386 0.1065 0.2541 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.06620711 Ewald energy TEWEN = 357407.55590226 -Hartree energ DENC = -407459.80358037 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.67564624 PAW double counting = 61861.43149476 -60239.08312270 entropy T*S EENTRO = -0.00651003 eigenvalues EBANDS = -2389.95679129 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.17012071 eV energy without entropy = -382.16361067 energy(sigma->0) = -382.16795069 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10059 total energy-change (2. order) :-0.9534681E+00 (-0.5405459E-01) number of electron 674.0000011 magnetization 51.9381933 augmentation part 200.5389227 magnetization 36.0194583 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 -0.092252 electrons x Angstroem Tr[quadrupol] -14250.711289 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000249 eV added-field ion interaction 0.098111 eV (added to PSCEN) Broyden mixing: rms(total) = 0.96346E+00 rms(broyden)= 0.96344E+00 rms(prec ) = 0.99692E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6939 2.1499 1.0694 0.7577 0.7577 0.5319 0.1065 0.3140 0.3140 0.2444 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.75024553 Ewald energy TEWEN = 357407.55590226 -Hartree energ DENC = -407507.91292780 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.49151086 PAW double counting = 62050.61812937 -60429.86503429 entropy T*S EENTRO = -0.00829443 eigenvalues EBANDS = -2340.70375356 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.12358876 eV energy without entropy = -383.11529433 energy(sigma->0) = -383.12082395 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10318 total energy-change (2. order) :-0.2572164E+01 (-0.4822918E-01) number of electron 674.0000011 magnetization 48.2098279 augmentation part 200.4502130 magnetization 32.4078353 DIPCOR: dipole corrections for dipol direction 3 min pos 241, dipolmoment 0.000000 0.000000 -0.097972 electrons x Angstroem Tr[quadrupol] -14251.713176 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000281 eV added-field ion interaction 0.688817 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85549E+00 rms(broyden)= 0.85547E+00 rms(prec ) = 0.88430E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7005 2.1631 1.1059 1.1059 0.6745 0.6745 0.1065 0.3167 0.3167 0.3241 0.2172 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.34091936 Ewald energy TEWEN = 357407.55590226 -Hartree energ DENC = -407539.19646437 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.56207669 PAW double counting = 62094.97127600 -60474.86746210 entropy T*S EENTRO = -0.00407611 eigenvalues EBANDS = -2310.00855786 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.69575280 eV energy without entropy = -385.69167669 energy(sigma->0) = -385.69439410 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11506 total energy-change (2. order) :-0.4965267E+01 (-0.1244787E+00) number of electron 674.0000011 magnetization 43.6296723 augmentation part 200.3074132 magnetization 28.8258210 DIPCOR: dipole corrections for dipol direction 3 min pos 240, dipolmoment 0.000000 0.000000 -0.108951 electrons x Angstroem Tr[quadrupol] -14252.859074 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000347 eV added-field ion interaction 1.091082 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78271E+00 rms(broyden)= 0.78269E+00 rms(prec ) = 0.82566E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7667 2.0954 2.0954 1.1511 0.6162 0.6162 0.6311 0.1065 0.3210 0.3210 0.2677 0.2115 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.74311771 Ewald energy TEWEN = 357407.55590226 -Hartree energ DENC = -407577.75659725 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.68243497 PAW double counting = 61993.24855976 -60372.67044837 entropy T*S EENTRO = -0.00589799 eigenvalues EBANDS = -2274.40872449 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.66102009 eV energy without entropy = -390.65512210 energy(sigma->0) = -390.65905410 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12016 total energy-change (2. order) :-0.5454402E+01 (-0.2021917E+00) number of electron 674.0000011 magnetization 37.2658327 augmentation part 200.1526877 magnetization 23.5885410 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.173817 electrons x Angstroem Tr[quadrupol] -14253.487726 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000884 eV added-field ion interaction -5.519796 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65391E+00 rms(broyden)= 0.65389E+00 rms(prec ) = 0.68900E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8681 2.9457 2.6998 1.1005 0.7759 0.6653 0.6653 0.1065 0.3234 0.3234 0.3457 0.2574 0.2087 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.13170298 Ewald energy TEWEN = 357407.55590226 -Hartree energ DENC = -407608.34514209 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.52632355 PAW double counting = 61760.57405721 -60138.15296141 entropy T*S EENTRO = -0.01315958 eigenvalues EBANDS = -2241.34277814 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.11542190 eV energy without entropy = -396.10226232 energy(sigma->0) = -396.11103538 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12675 total energy-change (2. order) :-0.6517499E+01 (-0.3651919E+00) number of electron 674.0000011 magnetization 34.9527078 augmentation part 200.0495803 magnetization 23.6980391 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.234662 electrons x Angstroem Tr[quadrupol] -14254.116040 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001611 eV added-field ion interaction -10.952718 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70659E+00 rms(broyden)= 0.70658E+00 rms(prec ) = 0.72984E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8751 3.7381 2.4647 0.9766 0.9766 0.6420 0.6420 0.1065 0.3580 0.3580 0.3248 0.3248 0.2569 0.2075 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.69805401 Ewald energy TEWEN = 357407.55590226 -Hartree energ DENC = -407627.85721414 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.71021732 PAW double counting = 61481.36963250 -59856.58874559 entropy T*S EENTRO = -0.01889469 eigenvalues EBANDS = -2221.45250621 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.63292122 eV energy without entropy = -402.61402654 energy(sigma->0) = -402.62662300 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11026 total energy-change (2. order) :-0.1654556E+01 (-0.5911150E-01) number of electron 674.0000011 magnetization 32.0000456 augmentation part 200.0278872 magnetization 21.6459702 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.253031 electrons x Angstroem Tr[quadrupol] -14254.168248 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001873 eV added-field ion interaction -13.319993 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67790E+00 rms(broyden)= 0.67789E+00 rms(prec ) = 0.70716E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8891 4.3375 2.3978 1.0326 1.0326 0.6219 0.6219 0.4781 0.4781 0.1065 0.3069 0.3069 0.2775 0.2410 0.2082 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.33051720 Ewald energy TEWEN = 357407.55590226 -Hartree energ DENC = -407627.69960175 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.71547699 PAW double counting = 61459.48708892 -59834.62157943 entropy T*S EENTRO = -0.01410779 eigenvalues EBANDS = -2219.99180707 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.28747736 eV energy without entropy = -404.27336957 energy(sigma->0) = -404.28277476 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11568 total energy-change (2. order) :-0.2448070E+01 (-0.8231500E-01) number of electron 674.0000011 magnetization 25.5241481 augmentation part 199.9869222 magnetization 16.1189204 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.254961 electrons x Angstroem Tr[quadrupol] -14254.269872 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001902 eV added-field ion interaction -12.660881 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62425E+00 rms(broyden)= 0.62425E+00 rms(prec ) = 0.66050E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0426 6.5117 2.2390 1.1981 1.1981 0.7936 0.6883 0.6883 0.5745 0.1065 0.3192 0.3192 0.3409 0.2578 0.2084 0.1956 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.98960063 Ewald energy TEWEN = 357407.55590226 -Hartree energ DENC = -407621.96169375 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.88055847 PAW double counting = 61454.40848157 -59829.65514033 entropy T*S EENTRO = -0.00360251 eigenvalues EBANDS = -2226.90028713 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.73554748 eV energy without entropy = -406.73194497 energy(sigma->0) = -406.73434664 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13210 total energy-change (2. order) :-0.3614090E+01 (-0.2281894E+00) number of electron 674.0000011 magnetization 21.4849465 augmentation part 199.9858547 magnetization 14.4117069 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.255554 electrons x Angstroem Tr[quadrupol] -14254.282820 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001911 eV added-field ion interaction -12.690332 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54954E+00 rms(broyden)= 0.54952E+00 rms(prec ) = 0.57297E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1648 8.6987 2.1497 1.4183 1.4183 0.8728 0.6988 0.6988 0.5916 0.1065 0.3913 0.3202 0.3202 0.2906 0.2603 0.2076 0.1923 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.96014043 Ewald energy TEWEN = 357407.55590226 -Hartree energ DENC = -407601.27609017 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.85844455 PAW double counting = 61465.23486539 -59841.09504159 entropy T*S EENTRO = -0.02450182 eigenvalues EBANDS = -2247.51398950 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.34963713 eV energy without entropy = -410.32513531 energy(sigma->0) = -410.34146985 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11687 total energy-change (2. order) :-0.2001518E+01 (-0.6894970E-01) number of electron 674.0000011 magnetization 19.5736473 augmentation part 199.9761117 magnetization 14.5870808 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.213795 electrons x Angstroem Tr[quadrupol] -14254.212435 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001337 eV added-field ion interaction -8.703002 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55729E+00 rms(broyden)= 0.55728E+00 rms(prec ) = 0.56423E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1571 9.3962 2.1620 1.4804 1.4804 0.8335 0.7100 0.7100 0.6086 0.1065 0.3952 0.3216 0.3216 0.2653 0.2653 0.2107 0.2162 0.1874 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.94804368 Ewald energy TEWEN = 357407.55590226 -Hartree energ DENC = -407578.45603286 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.87255133 PAW double counting = 61472.33024336 -59848.67167937 entropy T*S EENTRO = -0.02991258 eigenvalues EBANDS = -2273.85090473 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.35115560 eV energy without entropy = -412.32124302 energy(sigma->0) = -412.34118474 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10493 total energy-change (2. order) :-0.1137012E+01 (-0.1210103E-01) number of electron 674.0000011 magnetization 18.8451889 augmentation part 199.9894156 magnetization 14.7700526 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.203662 electrons x Angstroem Tr[quadrupol] -14253.983087 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001213 eV added-field ion interaction -7.682869 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55220E+00 rms(broyden)= 0.55220E+00 rms(prec ) = 0.55950E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0966 9.4342 2.1644 1.4815 1.4815 0.8332 0.7107 0.7107 0.6094 0.3928 0.3211 0.3211 0.1065 0.2647 0.2647 0.2040 0.2018 0.1726 0.0632 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.96830043 Ewald energy TEWEN = 357407.55590226 -Hartree energ DENC = -407564.04053753 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.68119006 PAW double counting = 61450.35098741 -59826.72725396 entropy T*S EENTRO = -0.02293407 eigenvalues EBANDS = -2289.20445532 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.48816741 eV energy without entropy = -413.46523334 energy(sigma->0) = -413.48052272 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10435 total energy-change (2. order) :-0.4271025E+00 (-0.3096192E-02) number of electron 674.0000011 magnetization 17.6870589 augmentation part 199.9961984 magnetization 13.9364579 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.203461 electrons x Angstroem Tr[quadrupol] -14253.884936 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001211 eV added-field ion interaction -7.675269 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55361E+00 rms(broyden)= 0.55361E+00 rms(prec ) = 0.56220E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0904 9.6635 2.1741 1.4798 1.4798 0.8485 0.7114 0.7114 0.6087 0.3682 0.3682 0.1065 0.3921 0.3209 0.3209 0.2717 0.2717 0.2081 0.2230 0.1894 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.97590270 Ewald energy TEWEN = 357407.55590226 -Hartree energ DENC = -407559.48943763 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.24471265 PAW double counting = 61438.75051228 -59815.09675305 entropy T*S EENTRO = -0.01970386 eigenvalues EBANDS = -2293.78703858 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.91526991 eV energy without entropy = -413.89556605 energy(sigma->0) = -413.90870196 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10753 total energy-change (2. order) :-0.2257137E+00 (-0.2836215E-02) number of electron 674.0000011 magnetization 15.3098305 augmentation part 199.9920002 magnetization 12.0750808 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.201010 electrons x Angstroem Tr[quadrupol] -14253.773165 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001182 eV added-field ion interaction -7.582831 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56042E+00 rms(broyden)= 0.56042E+00 rms(prec ) = 0.56992E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1136 10.2180 2.1826 1.4622 1.4622 0.7503 0.7503 0.8777 0.7068 0.7068 0.6113 0.4066 0.1065 0.3223 0.3223 0.2827 0.2827 0.2482 0.2078 0.1898 0.1752 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.06837009 Ewald energy TEWEN = 357407.55590226 -Hartree energ DENC = -407553.90474649 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.00589291 PAW double counting = 61424.28926066 -59800.59337199 entropy T*S EENTRO = -0.01361972 eigenvalues EBANDS = -2299.49930469 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.14098365 eV energy without entropy = -414.12736394 energy(sigma->0) = -414.13644375 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11791 total energy-change (2. order) :-0.3304457E+00 (-0.7125060E-02) number of electron 674.0000011 magnetization 10.9305068 augmentation part 199.9896186 magnetization 8.5648620 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.190084 electrons x Angstroem Tr[quadrupol] -14253.579712 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001057 eV added-field ion interaction -7.170643 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53427E+00 rms(broyden)= 0.53427E+00 rms(prec ) = 0.54098E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2177 11.8509 2.1765 1.5366 1.5366 1.3073 1.3073 0.8436 0.7024 0.7024 0.6386 0.4750 0.1065 0.3194 0.3194 0.3390 0.3390 0.2547 0.2510 0.2076 0.1908 0.1677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.48068329 Ewald energy TEWEN = 357407.55590226 -Hartree energ DENC = -407543.70958032 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.62943377 PAW double counting = 61404.28810956 -59780.57879014 entropy T*S EENTRO = 0.00030129 eigenvalues EBANDS = -2310.08812235 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.47142933 eV energy without entropy = -414.47173062 energy(sigma->0) = -414.47152976 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12420 total energy-change (2. order) :-0.3323076E+00 (-0.1143245E-01) number of electron 674.0000011 magnetization 7.8024505 augmentation part 199.9965229 magnetization 6.2075541 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.154369 electrons x Angstroem Tr[quadrupol] -14253.099589 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000697 eV added-field ion interaction -5.823373 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39062E+00 rms(broyden)= 0.39061E+00 rms(prec ) = 0.39727E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3318 14.3357 2.0827 1.7838 1.7838 1.3786 1.3786 0.7384 0.7384 0.7169 0.6847 0.6847 0.5056 0.1065 0.3627 0.3202 0.3202 0.3076 0.2595 0.2465 0.2077 0.1906 0.1655 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.82831276 Ewald energy TEWEN = 357407.55590226 -Hartree energ DENC = -407521.43623205 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.17428740 PAW double counting = 61386.10136635 -59762.50407422 entropy T*S EENTRO = 0.01391078 eigenvalues EBANDS = -2333.48784347 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.80373688 eV energy without entropy = -414.81764766 energy(sigma->0) = -414.80837381 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12041 total energy-change (2. order) :-0.4212579E+00 (-0.6117409E-02) number of electron 674.0000011 magnetization 7.2392478 augmentation part 200.0315756 magnetization 6.0138490 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.125485 electrons x Angstroem Tr[quadrupol] -14252.207374 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000461 eV added-field ion interaction -3.610537 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32966E+00 rms(broyden)= 0.32966E+00 rms(prec ) = 0.34857E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3840 16.0033 1.9697 1.8157 1.8157 1.5534 1.5534 0.8569 0.8569 0.6822 0.6822 0.7114 0.5228 0.1065 0.3745 0.3210 0.3210 0.3100 0.3100 0.2574 0.2457 0.2077 0.1906 0.1654 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.04138556 Ewald energy TEWEN = 357407.55590226 -Hartree energ DENC = -407487.27943580 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.50079976 PAW double counting = 61432.65128532 -59809.66996129 entropy T*S EENTRO = 0.00825623 eigenvalues EBANDS = -2368.98386010 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.22499475 eV energy without entropy = -415.23325098 energy(sigma->0) = -415.22774683 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11171 total energy-change (2. order) :-0.3108788E+00 (-0.3775577E-02) number of electron 674.0000011 magnetization 6.6686208 augmentation part 200.0650457 magnetization 5.5317135 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.111508 electrons x Angstroem Tr[quadrupol] -14251.668093 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000364 eV added-field ion interaction -2.210295 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29709E+00 rms(broyden)= 0.29708E+00 rms(prec ) = 0.32005E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4726 18.2484 2.0469 2.0469 1.7945 1.7494 1.7494 0.9664 0.9664 0.6827 0.6827 0.6692 0.5812 0.4782 0.1065 0.3576 0.3204 0.3204 0.3181 0.2584 0.2460 0.2077 0.1900 0.1900 0.1655 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.44172405 Ewald energy TEWEN = 357407.55590226 -Hartree energ DENC = -407465.16698831 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.00282787 PAW double counting = 61493.02314379 -59870.68054192 entropy T*S EENTRO = 0.00947528 eigenvalues EBANDS = -2391.67204994 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.53587359 eV energy without entropy = -415.54534888 energy(sigma->0) = -415.53903202 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11164 total energy-change (2. order) :-0.4748813E+00 (-0.3968352E-02) number of electron 674.0000011 magnetization 5.0445136 augmentation part 200.1119756 magnetization 3.8979411 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.088314 electrons x Angstroem Tr[quadrupol] -14250.900813 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000228 eV added-field ion interaction -1.487053 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21823E+00 rms(broyden)= 0.21822E+00 rms(prec ) = 0.23352E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5466 20.5265 2.1646 2.1646 2.0208 2.0208 1.5187 1.0146 1.0146 0.6895 0.6895 0.6416 0.6416 0.5409 0.1065 0.3810 0.3203 0.3203 0.3341 0.3117 0.2590 0.2455 0.2077 0.1906 0.1655 0.1731 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.16510173 Ewald energy TEWEN = 357407.55590226 -Hartree energ DENC = -407436.33934324 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.31114907 PAW double counting = 61548.60080111 -59926.90931576 entropy T*S EENTRO = 0.00880006 eigenvalues EBANDS = -2420.35448344 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.01075489 eV energy without entropy = -416.01955495 energy(sigma->0) = -416.01368824 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10702 total energy-change (2. order) :-0.2966641E+00 (-0.2480487E-02) number of electron 674.0000011 magnetization 3.8000256 augmentation part 200.1573867 magnetization 2.9456784 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.059691 electrons x Angstroem Tr[quadrupol] -14250.132941 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000104 eV added-field ion interaction -0.470803 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13769E+00 rms(broyden)= 0.13768E+00 rms(prec ) = 0.14416E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5671 21.7934 2.2060 2.2060 2.0923 2.0923 1.4684 1.0322 1.0322 0.7018 0.7018 0.7138 0.7138 0.5702 0.4742 0.1065 0.3594 0.3204 0.3204 0.3143 0.2850 0.2585 0.2459 0.2077 0.1906 0.1656 0.1710 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.18147605 Ewald energy TEWEN = 357407.55590226 -Hartree energ DENC = -407406.39935455 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.77288488 PAW double counting = 61580.08977382 -59958.92415266 entropy T*S EENTRO = 0.00642706 eigenvalues EBANDS = -2450.54100918 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.30741901 eV energy without entropy = -416.31384608 energy(sigma->0) = -416.30956137 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10459 total energy-change (2. order) :-0.2071287E+00 (-0.1484886E-02) number of electron 674.0000011 magnetization 2.8681599 augmentation part 200.1875107 magnetization 2.2774239 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.011117 electrons x Angstroem Tr[quadrupol] -14249.589906 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000004 eV added-field ion interaction -0.485702 eV (added to PSCEN) Broyden mixing: rms(total) = 0.95954E-01 rms(broyden)= 0.95950E-01 rms(prec ) = 0.10013E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5587 22.4009 2.4231 2.4231 1.9615 1.9615 1.4404 1.0513 1.0513 0.8112 0.8112 0.6968 0.6968 0.5919 0.5171 0.1065 0.3757 0.3205 0.3205 0.3208 0.3166 0.2586 0.2517 0.2422 0.2077 0.1906 0.1656 0.1708 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.16667787 Ewald energy TEWEN = 357407.55590226 -Hartree energ DENC = -407387.82086748 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.42581694 PAW double counting = 61594.40664836 -59973.53327004 entropy T*S EENTRO = 0.00351618 eigenvalues EBANDS = -2468.66960510 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.51454770 eV energy without entropy = -416.51806387 energy(sigma->0) = -416.51571976 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10534 total energy-change (2. order) :-0.1513449E+00 (-0.9538526E-03) number of electron 674.0000011 magnetization 2.1117608 augmentation part 200.2019485 magnetization 1.7290327 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.012854 electrons x Angstroem Tr[quadrupol] -14249.195722 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000005 eV added-field ion interaction 0.753368 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89664E-01 rms(broyden)= 0.89662E-01 rms(prec ) = 0.94389E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5316 22.6636 2.5029 2.5029 1.9016 1.9016 1.4247 1.1189 1.1189 0.8387 0.8387 0.6931 0.6931 0.6131 0.5176 0.4201 0.1065 0.3205 0.3205 0.3366 0.3180 0.2808 0.2596 0.2449 0.2077 0.1906 0.2131 0.1656 0.1708 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.40574650 Ewald energy TEWEN = 357407.55590226 -Hartree energ DENC = -407373.49892908 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.18854804 PAW double counting = 61604.60608808 -59983.92440973 entropy T*S EENTRO = 0.00114054 eigenvalues EBANDS = -2483.95061255 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.66589261 eV energy without entropy = -416.66703315 energy(sigma->0) = -416.66627279 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10625 total energy-change (2. order) :-0.7816772E-01 (-0.6566754E-03) number of electron 674.0000011 magnetization 1.3454887 augmentation part 200.2071411 magnetization 1.1309619 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.018261 electrons x Angstroem Tr[quadrupol] -14248.815908 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000010 eV added-field ion interaction 1.179225 eV (added to PSCEN) Broyden mixing: rms(total) = 0.80803E-01 rms(broyden)= 0.80801E-01 rms(prec ) = 0.86643E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5199 22.9533 2.6000 2.6000 1.6682 1.6682 1.4893 1.3617 1.3617 0.8487 0.8487 0.6932 0.6932 0.6604 0.5766 0.5766 0.1065 0.3828 0.3204 0.3204 0.3494 0.3157 0.2720 0.2584 0.2459 0.2077 0.1906 0.1656 0.1728 0.1692 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.83159804 Ewald energy TEWEN = 357407.55590226 -Hartree energ DENC = -407361.94999275 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.05748858 PAW double counting = 61608.01586368 -59987.39983187 entropy T*S EENTRO = -0.00054226 eigenvalues EBANDS = -2495.80517932 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.74406033 eV energy without entropy = -416.74351807 energy(sigma->0) = -416.74387958 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11150 total energy-change (2. order) :-0.8540057E-01 (-0.9097085E-03) number of electron 674.0000011 magnetization 0.5625080 augmentation part 200.1995448 magnetization 0.5151020 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.009910 electrons x Angstroem Tr[quadrupol] -14248.393305 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction 0.639948 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62581E-01 rms(broyden)= 0.62580E-01 rms(prec ) = 0.67702E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5282 23.4944 2.8190 2.8190 2.0349 1.5258 1.5258 1.2475 1.2475 0.8928 0.8928 0.8828 0.6953 0.6953 0.5916 0.5916 0.4819 0.1065 0.3594 0.3203 0.3203 0.3225 0.3129 0.2624 0.2578 0.2457 0.2077 0.1906 0.1713 0.1657 0.1657 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.29232804 Ewald energy TEWEN = 357407.55590226 -Hartree energ DENC = -407350.66241214 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.97248579 PAW double counting = 61591.60779825 -59970.77319736 entropy T*S EENTRO = -0.00045823 eigenvalues EBANDS = -2506.77254082 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.82946090 eV energy without entropy = -416.82900267 energy(sigma->0) = -416.82930816 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11396 total energy-change (2. order) :-0.9570717E-01 (-0.1021998E-02) number of electron 674.0000011 magnetization -0.1552104 augmentation part 200.1921377 magnetization -0.0395137 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.006704 electrons x Angstroem Tr[quadrupol] -14248.013338 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction 0.412940 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51270E-01 rms(broyden)= 0.51268E-01 rms(prec ) = 0.52767E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5452 24.0935 2.9795 2.9795 2.0987 1.6436 1.6436 1.5787 1.1125 1.1125 0.8651 0.8651 0.6955 0.6955 0.5971 0.5971 0.5961 0.1065 0.3808 0.3204 0.3204 0.3490 0.3130 0.2981 0.2582 0.2536 0.2462 0.2077 0.1906 0.1715 0.1654 0.1654 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.06532212 Ewald energy TEWEN = 357407.55590226 -Hartree energ DENC = -407339.51036628 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.87963195 PAW double counting = 61574.80089898 -59953.73461800 entropy T*S EENTRO = -0.00014702 eigenvalues EBANDS = -2517.93242538 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.92516807 eV energy without entropy = -416.92502104 energy(sigma->0) = -416.92511906 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11622 total energy-change (2. order) :-0.1076065E+00 (-0.1129251E-02) number of electron 674.0000011 magnetization -0.4339604 augmentation part 200.1906377 magnetization -0.1864390 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.002323 electrons x Angstroem Tr[quadrupol] -14247.595650 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.136148 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69417E-01 rms(broyden)= 0.69415E-01 rms(prec ) = 0.74999E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5270 24.2930 3.2628 2.5988 2.1634 1.8806 1.6553 1.6553 1.1672 1.1672 0.8783 0.8783 0.6946 0.6946 0.6150 0.6150 0.5907 0.4095 0.1065 0.3204 0.3204 0.3512 0.3213 0.3213 0.2678 0.2588 0.2461 0.2077 0.2295 0.1906 0.1714 0.1653 0.1653 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.78853076 Ewald energy TEWEN = 357407.55590226 -Hartree energ DENC = -407326.86842604 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.75148347 PAW double counting = 61572.60685557 -59951.47159736 entropy T*S EENTRO = 0.00000971 eigenvalues EBANDS = -2530.34616620 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.03277452 eV energy without entropy = -417.03278423 energy(sigma->0) = -417.03277776 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11150 total energy-change (2. order) :-0.4557298E-01 (-0.5348409E-03) number of electron 674.0000011 magnetization -0.4180168 augmentation part 200.1902488 magnetization -0.1336732 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.005533 electrons x Angstroem Tr[quadrupol] -14247.354149 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction -0.307753 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59093E-01 rms(broyden)= 0.59092E-01 rms(prec ) = 0.62627E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5323 24.3390 4.4248 2.3552 2.3552 1.8415 1.6032 1.6032 1.2376 1.2376 0.9091 0.9091 0.6947 0.6947 0.6598 0.6598 0.5551 0.5551 0.1065 0.3770 0.3204 0.3204 0.3557 0.3136 0.2992 0.2592 0.2536 0.2460 0.2077 0.1906 0.1783 0.1712 0.1653 0.1653 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.34462976 Ewald energy TEWEN = 357407.55590226 -Hartree energ DENC = -407319.75655560 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.68908719 PAW double counting = 61575.73330787 -59954.60284735 entropy T*S EENTRO = 0.00056569 eigenvalues EBANDS = -2536.99307064 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.07834751 eV energy without entropy = -417.07891319 energy(sigma->0) = -417.07853607 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11476 total energy-change (2. order) :-0.5354747E-01 (-0.5727512E-03) number of electron 674.0000011 magnetization -0.1427790 augmentation part 200.1904635 magnetization 0.1110026 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.019081 electrons x Angstroem Tr[quadrupol] -14247.167591 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000011 eV added-field ion interaction -1.004464 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46610E-01 rms(broyden)= 0.46609E-01 rms(prec ) = 0.48251E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5256 24.2623 4.9872 2.5503 2.5503 1.5879 1.5879 1.6535 1.3033 1.3033 0.9390 0.9390 0.6965 0.6965 0.7009 0.7009 0.5758 0.5758 0.1065 0.4015 0.3204 0.3204 0.3495 0.3433 0.3146 0.2825 0.2588 0.2456 0.2503 0.2077 0.1906 0.1716 0.1657 0.1667 0.1633 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.64790816 Ewald energy TEWEN = 357407.55590226 -Hartree energ DENC = -407314.73434099 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.63419327 PAW double counting = 61577.40482262 -59956.25554603 entropy T*S EENTRO = 0.00034117 eigenvalues EBANDS = -2541.33580875 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.13189497 eV energy without entropy = -417.13223615 energy(sigma->0) = -417.13200870 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11905 total energy-change (2. order) :-0.3182170E-01 (-0.7336505E-03) number of electron 674.0000011 magnetization -0.0928379 augmentation part 200.1874238 magnetization 0.0600978 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.038063 electrons x Angstroem Tr[quadrupol] -14247.019978 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000042 eV added-field ion interaction -1.890148 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24939E-01 rms(broyden)= 0.24939E-01 rms(prec ) = 0.25381E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5299 24.3402 5.4803 2.6042 2.6042 1.5645 1.5645 1.5411 1.5411 1.4926 0.9716 0.9716 0.6975 0.6975 0.7429 0.7429 0.5949 0.5834 0.5834 0.1065 0.4008 0.3644 0.3204 0.3204 0.3143 0.3143 0.2699 0.2589 0.2461 0.2470 0.2077 0.1906 0.1715 0.1659 0.1659 0.1630 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.76219291 Ewald energy TEWEN = 357407.55590226 -Hartree energ DENC = -407311.49295148 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.62544196 PAW double counting = 61573.71053133 -59952.46706874 entropy T*S EENTRO = 0.00014816 eigenvalues EBANDS = -2543.80854638 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.16371667 eV energy without entropy = -417.16386483 energy(sigma->0) = -417.16376606 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11318 total energy-change (2. order) :-0.6478004E-01 (-0.3515047E-03) number of electron 674.0000011 magnetization -0.1452885 augmentation part 200.1869899 magnetization -0.0361277 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.051658 electrons x Angstroem Tr[quadrupol] -14246.914250 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000078 eV added-field ion interaction -2.411097 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18408E-01 rms(broyden)= 0.18408E-01 rms(prec ) = 0.18946E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5671 24.5022 6.8879 2.6235 2.6235 1.9029 1.9029 1.5511 1.5511 1.2828 1.0029 1.0029 0.6966 0.6966 0.7730 0.7730 0.6725 0.6725 0.5793 0.5250 0.1065 0.3204 0.3204 0.3806 0.3570 0.3130 0.3130 0.2686 0.2587 0.2473 0.2449 0.2077 0.1906 0.1715 0.1658 0.1660 0.1629 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.24120808 Ewald energy TEWEN = 357407.55590226 -Hartree energ DENC = -407308.79125463 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.56564878 PAW double counting = 61573.67563819 -59952.42382471 entropy T*S EENTRO = 0.00001522 eigenvalues EBANDS = -2546.00246321 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.22849671 eV energy without entropy = -417.22851193 energy(sigma->0) = -417.22850178 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11779 total energy-change (2. order) :-0.9100420E-01 (-0.4134032E-03) number of electron 674.0000011 magnetization -0.1604406 augmentation part 200.1873302 magnetization -0.0706462 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.064566 electrons x Angstroem Tr[quadrupol] -14246.792495 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000122 eV added-field ion interaction -2.820929 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16171E-01 rms(broyden)= 0.16170E-01 rms(prec ) = 0.17151E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6114 24.6529 8.8069 2.7961 2.7961 1.9247 1.9247 1.5807 1.5807 1.2541 1.0893 1.0893 0.6967 0.6967 0.7821 0.7821 0.7367 0.7367 0.5758 0.5758 0.1065 0.3914 0.3204 0.3204 0.3614 0.3411 0.3108 0.3108 0.2673 0.2586 0.2472 0.2449 0.2077 0.1906 0.1715 0.1658 0.1660 0.1629 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.83133190 Ewald energy TEWEN = 357407.55590226 -Hartree energ DENC = -407305.42191144 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.47137801 PAW double counting = 61575.96027180 -59954.73688978 entropy T*S EENTRO = 0.00005679 eigenvalues EBANDS = -2548.93027376 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.31950091 eV energy without entropy = -417.31955770 energy(sigma->0) = -417.31951984 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11631 total energy-change (2. order) :-0.1111556E+00 (-0.2706149E-03) number of electron 674.0000011 magnetization -0.1029112 augmentation part 200.1897941 magnetization -0.0347796 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.074650 electrons x Angstroem Tr[quadrupol] -14246.707976 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000163 eV added-field ion interaction -3.038804 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12708E-01 rms(broyden)= 0.12707E-01 rms(prec ) = 0.13508E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6307 24.5710 10.3252 2.9071 2.9071 2.0613 1.6000 1.6000 1.6191 1.3792 1.1618 1.1618 0.9003 0.6968 0.6968 0.7875 0.7875 0.6171 0.6084 0.6084 0.4830 0.1065 0.3859 0.3602 0.3204 0.3204 0.3145 0.3145 0.2834 0.2077 0.2655 0.2584 0.2445 0.2470 0.1906 0.1715 0.1658 0.1660 0.1629 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.61341591 Ewald energy TEWEN = 357407.55590226 -Hartree energ DENC = -407302.86591001 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.35631609 PAW double counting = 61579.00280625 -59957.81554804 entropy T*S EENTRO = -0.00001830 eigenvalues EBANDS = -2551.22825399 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.43065653 eV energy without entropy = -417.43063822 energy(sigma->0) = -417.43065043 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10946 total energy-change (2. order) :-0.3727291E-01 (-0.7169331E-04) number of electron 674.0000011 magnetization -0.0396956 augmentation part 200.1903611 magnetization 0.0025496 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.081153 electrons x Angstroem Tr[quadrupol] -14246.696366 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000193 eV added-field ion interaction -3.061400 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72470E-02 rms(broyden)= 0.72464E-02 rms(prec ) = 0.76033E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6382 24.4241 11.3520 2.9989 2.9989 2.3602 1.6021 1.6021 1.5024 1.5024 1.1226 1.1226 0.9970 0.8119 0.8119 0.6968 0.6968 0.6664 0.6664 0.5625 0.5625 0.1065 0.3937 0.3204 0.3204 0.3731 0.3534 0.3124 0.3124 0.2077 0.2682 0.2586 0.2546 0.2454 0.2460 0.1906 0.1715 0.1658 0.1660 0.1629 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.59079099 Ewald energy TEWEN = 357407.55590226 -Hartree energ DENC = -407302.41754756 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.32092788 PAW double counting = 61580.36212417 -59959.18861599 entropy T*S EENTRO = 0.00000413 eigenvalues EBANDS = -2551.64214864 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.46792944 eV energy without entropy = -417.46793357 energy(sigma->0) = -417.46793082 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10598 total energy-change (2. order) :-0.5054992E-02 (-0.2343670E-04) number of electron 674.0000011 magnetization -0.0150773 augmentation part 200.1914899 magnetization 0.0054786 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.086608 electrons x Angstroem Tr[quadrupol] -14246.715605 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000219 eV added-field ion interaction -3.008773 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42308E-02 rms(broyden)= 0.42303E-02 rms(prec ) = 0.46062E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6223 24.3654 11.6413 3.0129 3.0129 2.4334 1.5987 1.5987 1.5905 1.5905 1.0743 1.0743 1.0413 0.8326 0.8326 0.6968 0.6968 0.6766 0.6766 0.5687 0.5398 0.5398 0.1065 0.3853 0.3204 0.3204 0.3671 0.3439 0.3114 0.3114 0.2077 0.2689 0.2588 0.2486 0.2456 0.2436 0.1906 0.1715 0.1658 0.1660 0.1629 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.64339085 Ewald energy TEWEN = 357407.55590226 -Hartree energ DENC = -407302.84335777 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.31728918 PAW double counting = 61581.87310623 -59960.71998619 entropy T*S EENTRO = -0.00003717 eigenvalues EBANDS = -2551.24992515 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.47298443 eV energy without entropy = -417.47294726 energy(sigma->0) = -417.47297204 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8493 total energy-change (2. order) :-0.8372154E-03 (-0.6147217E-05) number of electron 674.0000011 magnetization 0.0058576 augmentation part 200.1915608 magnetization 0.0183367 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.089550 electrons x Angstroem Tr[quadrupol] -14246.739104 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000235 eV added-field ion interaction -2.843773 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29345E-02 rms(broyden)= 0.29342E-02 rms(prec ) = 0.35433E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6162 24.3102 11.8799 3.0057 3.0057 2.4906 1.7599 1.7599 1.5939 1.5939 1.1550 1.0874 1.0874 0.8235 0.8235 0.6970 0.6970 0.7613 0.7613 0.6799 0.5792 0.5792 0.1065 0.3894 0.3894 0.3204 0.3204 0.3555 0.3135 0.3135 0.2958 0.2077 0.2674 0.2587 0.2480 0.2451 0.2434 0.1906 0.1715 0.1658 0.1660 0.1629 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.80837574 Ewald energy TEWEN = 357407.55590226 -Hartree energ DENC = -407303.31281481 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.31843219 PAW double counting = 61582.23445712 -59961.08772782 entropy T*S EENTRO = -0.00006782 eigenvalues EBANDS = -2550.94101181 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.47382165 eV energy without entropy = -417.47375382 energy(sigma->0) = -417.47379904 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7694 total energy-change (2. order) :-0.6366849E-03 (-0.2883299E-05) number of electron 674.0000011 magnetization 0.0087094 augmentation part 200.1909209 magnetization 0.0139750 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.092642 electrons x Angstroem Tr[quadrupol] -14246.769616 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000251 eV added-field ion interaction -2.665562 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20071E-02 rms(broyden)= 0.20068E-02 rms(prec ) = 0.23422E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6009 24.3071 11.9479 3.0368 3.0368 2.4805 1.8406 1.8406 1.5924 1.5924 1.1777 1.1166 1.1166 0.8648 0.8648 0.6971 0.6971 0.7627 0.7627 0.7320 0.5838 0.5838 0.4920 0.1065 0.3958 0.3204 0.3204 0.3717 0.3581 0.3133 0.3133 0.2883 0.2077 0.1906 0.2676 0.2587 0.2476 0.2451 0.2416 0.1715 0.1658 0.1660 0.1629 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.98657049 Ewald energy TEWEN = 357407.55590226 -Hartree energ DENC = -407304.12027540 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.32195019 PAW double counting = 61581.68489215 -59960.53547017 entropy T*S EENTRO = -0.00007991 eigenvalues EBANDS = -2550.31858126 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.47445833 eV energy without entropy = -417.47437842 energy(sigma->0) = -417.47443169 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6871 total energy-change (2. order) :-0.5260761E-03 (-0.1213297E-05) number of electron 674.0000011 magnetization 0.0048417 augmentation part 200.1908228 magnetization 0.0081334 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.094367 electrons x Angstroem Tr[quadrupol] -14246.790757 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000261 eV added-field ion interaction -2.433631 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18045E-02 rms(broyden)= 0.18043E-02 rms(prec ) = 0.22313E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5850 24.3120 11.9821 3.0357 3.0357 2.2817 1.9770 1.9770 1.5924 1.5924 1.1543 1.1543 1.1816 0.9783 0.9783 0.6970 0.6970 0.7748 0.7748 0.7277 0.6319 0.5839 0.5839 0.1065 0.4028 0.3204 0.3204 0.3781 0.3624 0.3344 0.3114 0.3114 0.2077 0.1906 0.2780 0.2664 0.2586 0.2474 0.2450 0.2418 0.1715 0.1658 0.1660 0.1629 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.21849168 Ewald energy TEWEN = 357407.55590226 -Hartree energ DENC = -407304.50351720 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.32268195 PAW double counting = 61581.33617210 -59960.18747443 entropy T*S EENTRO = -0.00009570 eigenvalues EBANDS = -2550.16777837 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.47498441 eV energy without entropy = -417.47488870 energy(sigma->0) = -417.47495251 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6778 total energy-change (2. order) :-0.6504628E-03 (-0.8373009E-06) number of electron 674.0000011 magnetization -0.0005801 augmentation part 200.1908213 magnetization 0.0023640 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.096201 electrons x Angstroem Tr[quadrupol] -14246.826718 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000271 eV added-field ion interaction -1.906874 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16723E-02 rms(broyden)= 0.16722E-02 rms(prec ) = 0.21399E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5765 24.3204 11.9999 2.9887 2.9887 2.4711 2.4711 1.5930 1.5930 1.5736 1.5736 1.1687 1.1004 1.1004 0.8154 0.8154 0.8398 0.6970 0.6970 0.7313 0.7313 0.5687 0.5687 0.5458 0.1065 0.3923 0.3862 0.3204 0.3204 0.3553 0.3147 0.3147 0.3059 0.2077 0.1906 0.2724 0.2657 0.2587 0.2473 0.2452 0.2413 0.1715 0.1658 0.1660 0.1629 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.74523796 Ewald energy TEWEN = 357407.55590226 -Hartree energ DENC = -407304.91818100 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.32318397 PAW double counting = 61580.77041575 -59959.62156520 entropy T*S EENTRO = -0.00008785 eigenvalues EBANDS = -2550.28117407 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.47563487 eV energy without entropy = -417.47554702 energy(sigma->0) = -417.47560559 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6503 total energy-change (2. order) :-0.5192396E-03 (-0.5978089E-06) number of electron 674.0000011 magnetization 0.0042745 augmentation part 200.1906731 magnetization 0.0079308 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.099882 electrons x Angstroem Tr[quadrupol] -14246.631563 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000292 eV added-field ion interaction -5.853999 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29010E-02 rms(broyden)= 0.29009E-02 rms(prec ) = 0.41938E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6024 24.1680 12.0100 3.3352 2.4531 2.0979 2.0979 1.6433 1.6433 1.2840 1.2840 1.2926 0.8327 0.8327 0.7088 0.7088 0.0830 0.5742 0.5742 0.5320 0.5320 0.4374 0.3993 0.1719 0.1661 0.1658 0.1629 0.1900 0.3543 0.3460 0.3460 0.2077 0.3128 0.3128 0.3027 0.2736 0.2667 0.2584 0.2412 0.2477 0.2453 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.79809272 Ewald energy TEWEN = 357407.55590226 -Hartree energ DENC = -407305.24603510 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.32379699 PAW double counting = 61580.30318569 -59959.15282819 entropy T*S EENTRO = -0.00009455 eigenvalues EBANDS = -2546.00880725 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.47615411 eV energy without entropy = -417.47605956 energy(sigma->0) = -417.47612259 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5594 total energy-change (2. order) :-0.1173613E-03 (-0.3526275E-06) number of electron 674.0000011 magnetization 0.0064686 augmentation part 200.1907574 magnetization 0.0084278 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.102185 electrons x Angstroem Tr[quadrupol] -14246.539472 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000305 eV added-field ion interaction -7.818233 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32435E-02 rms(broyden)= 0.32434E-02 rms(prec ) = 0.47106E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5811 24.1639 12.0303 3.3815 2.4828 2.1256 2.1256 1.6503 1.6503 1.3452 1.2828 1.2828 0.8119 0.8119 0.7615 0.7615 0.5907 0.5907 0.5753 0.5753 0.4457 0.4208 0.1257 0.3748 0.3472 0.3472 0.1722 0.1629 0.1661 0.1659 0.1895 0.3140 0.3140 0.3026 0.2075 0.2681 0.2681 0.2584 0.2481 0.2481 0.2390 0.2411 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.83384474 Ewald energy TEWEN = 357407.55590226 -Hartree energ DENC = -407305.34034523 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.32373784 PAW double counting = 61580.44779602 -59959.29965578 entropy T*S EENTRO = -0.00009109 eigenvalues EBANDS = -2543.94809356 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.47627147 eV energy without entropy = -417.47618038 energy(sigma->0) = -417.47624111 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3885 total energy-change (2. order) :-0.5116712E-04 (-0.8960168E-07) number of electron 674.0000011 magnetization 0.0112125 augmentation part 200.1907523 magnetization 0.0124407 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.103254 electrons x Angstroem Tr[quadrupol] -14246.493635 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000312 eV added-field ion interaction -8.824279 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29780E-02 rms(broyden)= 0.29779E-02 rms(prec ) = 0.43297E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5797 24.1618 12.0511 3.5963 2.6645 2.2066 2.2066 1.6338 1.6338 1.5052 1.2686 1.2686 0.9624 0.9624 0.7502 0.7502 0.6531 0.6432 0.5453 0.5453 0.5310 0.4348 0.1411 0.3933 0.3778 0.1722 0.1628 0.1660 0.1660 0.1895 0.3498 0.2075 0.2726 0.2726 0.3268 0.3191 0.3071 0.2871 0.2671 0.2584 0.2487 0.2447 0.2412 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.82779246 Ewald energy TEWEN = 357407.55590226 -Hartree energ DENC = -407305.38966262 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.32385431 PAW double counting = 61580.49147249 -59959.34369407 entropy T*S EENTRO = -0.00009242 eigenvalues EBANDS = -2542.89252836 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.47632264 eV energy without entropy = -417.47623021 energy(sigma->0) = -417.47629183 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6484 total energy-change (2. order) :-0.2815049E-03 (-0.9094968E-06) number of electron 674.0000011 magnetization 0.0036962 augmentation part 200.1908560 magnetization 0.0033544 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.102358 electrons x Angstroem Tr[quadrupol] -14246.490276 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000307 eV added-field ion interaction -9.053069 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28722E-02 rms(broyden)= 0.28716E-02 rms(prec ) = 0.41047E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5587 24.1452 12.0312 3.7383 2.8064 2.1776 2.1776 1.6277 1.6277 1.7322 1.2362 1.2362 0.9431 0.9431 0.7314 0.7314 0.6846 0.5670 0.5670 0.6107 0.5784 0.0341 0.4240 0.4240 0.3460 0.3460 0.3615 0.3541 0.1907 0.1716 0.1629 0.1660 0.1658 0.2076 0.3327 0.3169 0.3113 0.2915 0.2583 0.2690 0.2645 0.2412 0.2477 0.2450 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.59900801 Ewald energy TEWEN = 357407.55590226 -Hartree energ DENC = -407305.64477317 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.32452917 PAW double counting = 61580.44195528 -59959.29417085 entropy T*S EENTRO = -0.00007960 eigenvalues EBANDS = -2542.40960856 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.47660414 eV energy without entropy = -417.47652455 energy(sigma->0) = -417.47657761 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6324 total energy-change (2. order) :-0.4277373E-03 (-0.3328093E-06) number of electron 674.0000011 magnetization 0.0001666 augmentation part 200.1906601 magnetization 0.0015744 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.103462 electrons x Angstroem Tr[quadrupol] -14246.493555 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000313 eV added-field ion interaction -9.150683 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21184E-02 rms(broyden)= 0.21183E-02 rms(prec ) = 0.31339E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5583 24.1709 11.9925 4.2153 3.0093 2.1546 2.0432 2.0432 1.6305 1.6305 1.2385 1.2385 0.9516 0.9516 0.6841 0.6841 0.7007 0.7007 0.7266 0.5965 0.5694 0.5694 0.0637 0.4288 0.3887 0.3028 0.3028 0.3568 0.3568 0.1715 0.1629 0.1659 0.1659 0.1904 0.2076 0.3385 0.3261 0.3095 0.2961 0.2704 0.2658 0.2583 0.2478 0.2449 0.2411 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.50138698 Ewald energy TEWEN = 357407.55590226 -Hartree energ DENC = -407305.95447852 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.32524443 PAW double counting = 61580.01420584 -59958.86477722 entropy T*S EENTRO = -0.00008383 eigenvalues EBANDS = -2542.00506513 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.47703188 eV energy without entropy = -417.47694805 energy(sigma->0) = -417.47700394 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4919 total energy-change (2. order) :-0.3893016E-03 (-0.2263162E-06) number of electron 674.0000011 magnetization 0.0025563 augmentation part 200.1905238 magnetization 0.0045600 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.103692 electrons x Angstroem Tr[quadrupol] -14246.525037 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000315 eV added-field ion interaction -8.552302 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22264E-02 rms(broyden)= 0.22263E-02 rms(prec ) = 0.32854E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5178 20.1312 11.7194 4.3677 2.5459 2.3051 1.7335 1.7335 1.7552 1.2885 1.2885 0.9312 0.9312 0.8906 0.0177 0.7120 0.6633 0.6164 0.5664 0.5664 0.4522 0.4137 0.1908 0.1629 0.1715 0.1660 0.1658 0.3988 0.3913 0.3689 0.3433 0.3073 0.3073 0.3129 0.2901 0.2410 0.2410 0.2500 0.2467 0.2610 0.2682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.09976659 Ewald energy TEWEN = 357407.55590226 -Hartree energ DENC = -407306.18691281 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.32571862 PAW double counting = 61579.88947305 -59958.74010583 entropy T*S EENTRO = -0.00008546 eigenvalues EBANDS = -2542.37181093 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.47742118 eV energy without entropy = -417.47733572 energy(sigma->0) = -417.47739269 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5137 total energy-change (2. order) :-0.2246834E-03 (-0.1990171E-06) number of electron 674.0000011 magnetization 0.0006626 augmentation part 200.1904375 magnetization 0.0016212 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.104206 electrons x Angstroem Tr[quadrupol] -14246.552561 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000318 eV added-field ion interaction -7.972895 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92504E-03 rms(broyden)= 0.92470E-03 rms(prec ) = 0.13081E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5121 20.1137 11.7717 4.6436 2.7421 2.3968 1.7232 1.7232 1.6526 1.3971 1.3971 0.9379 0.9379 0.8895 0.8005 0.0173 0.6451 0.6130 0.6130 0.5606 0.5606 0.4069 0.4069 0.3972 0.1629 0.1716 0.1660 0.1659 0.1908 0.3781 0.3644 0.3105 0.3105 0.3212 0.3115 0.2875 0.2679 0.2609 0.2410 0.2410 0.2499 0.2466 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.67917033 Ewald energy TEWEN = 357407.55590226 -Hartree energ DENC = -407306.31602691 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.32596118 PAW double counting = 61580.01998995 -59958.87224860 entropy T*S EENTRO = -0.00008613 eigenvalues EBANDS = -2542.82094127 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.47764587 eV energy without entropy = -417.47755973 energy(sigma->0) = -417.47761715 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3953 total energy-change (2. order) :-0.3035039E-03 (-0.1021379E-06) number of electron 674.0000011 magnetization -0.0009109 augmentation part 200.1904086 magnetization 0.0002478 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.104111 electrons x Angstroem Tr[quadrupol] -14246.582261 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000317 eV added-field ion interaction -7.344323 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11585E-02 rms(broyden)= 0.11583E-02 rms(prec ) = 0.16620E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5065 20.0593 11.7868 4.9019 2.9870 2.4206 1.7501 1.7501 1.7742 1.3978 1.3978 0.9345 0.9345 0.8758 0.8758 0.0174 0.6906 0.6223 0.6223 0.6315 0.5646 0.4452 0.4377 0.1629 0.1659 0.1660 0.1714 0.1908 0.3950 0.3843 0.3689 0.3598 0.3085 0.3085 0.3147 0.3070 0.2840 0.2678 0.2601 0.2413 0.2413 0.2498 0.2468 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.30774337 Ewald energy TEWEN = 357407.55590226 -Hartree energ DENC = -407306.39586299 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.32594929 PAW double counting = 61580.00228558 -59958.85486264 entropy T*S EENTRO = -0.00008574 eigenvalues EBANDS = -2543.36965181 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.47794937 eV energy without entropy = -417.47786363 energy(sigma->0) = -417.47792079 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3769 total energy-change (2. order) :-0.2384786E-03 (-0.6622405E-07) number of electron 674.0000011 magnetization -0.0004144 augmentation part 200.1904132 magnetization 0.0009702 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.104007 electrons x Angstroem Tr[quadrupol] -14246.610247 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000316 eV added-field ion interaction -6.716363 eV (added to PSCEN) Broyden mixing: rms(total) = 0.82642E-03 rms(broyden)= 0.82612E-03 rms(prec ) = 0.11650E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5155 20.0967 11.7804 5.5229 3.0992 2.4177 1.7318 1.7318 2.0641 1.4659 1.4659 1.1385 0.9238 0.9238 0.9036 0.0192 0.7424 0.6301 0.6196 0.6196 0.5911 0.5664 0.1629 0.1659 0.1659 0.1714 0.1911 0.4100 0.3930 0.3930 0.3684 0.3684 0.3159 0.3159 0.3217 0.3131 0.2309 0.2867 0.2408 0.2462 0.2496 0.2701 0.2692 0.2619 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.93570358 Ewald energy TEWEN = 357407.55590226 -Hartree energ DENC = -407306.42543723 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.32577625 PAW double counting = 61580.01136939 -59958.86429124 entropy T*S EENTRO = -0.00008763 eigenvalues EBANDS = -2543.96775654 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.47818785 eV energy without entropy = -417.47810022 energy(sigma->0) = -417.47815864 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4590 total energy-change (2. order) :-0.2147199E-03 (-0.1247750E-06) number of electron 674.0000011 magnetization -0.0002289 augmentation part 200.1903881 magnetization 0.0006545 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.104105 electrons x Angstroem Tr[quadrupol] -14246.637833 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000317 eV added-field ion interaction -6.101515 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24821E-03 rms(broyden)= 0.24714E-03 rms(prec ) = 0.27493E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5188 20.1163 11.7794 6.0467 3.2870 2.3795 2.3180 1.7268 1.7268 1.4995 1.4995 1.1840 0.9325 0.9325 0.9433 0.7851 0.0203 0.6397 0.6397 0.6259 0.5967 0.5901 0.4888 0.3951 0.3951 0.3988 0.1628 0.1659 0.1659 0.1714 0.1906 0.3692 0.3589 0.3130 0.3130 0.2216 0.3142 0.3142 0.2879 0.2412 0.2460 0.2486 0.2694 0.2650 0.2622 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.55055153 Ewald energy TEWEN = 357407.55590226 -Hartree energ DENC = -407306.48487175 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.32577417 PAW double counting = 61580.02814202 -59958.88152800 entropy T*S EENTRO = -0.00008783 eigenvalues EBANDS = -2544.52291829 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.47840257 eV energy without entropy = -417.47831474 energy(sigma->0) = -417.47837329 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3819 total energy-change (2. order) :-0.1404214E-03 (-0.6643590E-07) number of electron 674.0000011 magnetization -0.0011838 augmentation part 200.1903815 magnetization -0.0005396 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.104038 electrons x Angstroem Tr[quadrupol] -14246.650819 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000317 eV added-field ion interaction -5.787164 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22765E-03 rms(broyden)= 0.22656E-03 rms(prec ) = 0.31162E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2509 12.0529 6.0797 6.0797 3.1253 2.3127 2.3127 1.7832 1.3849 1.1085 1.1085 1.0572 1.0572 0.9240 0.9240 0.7430 0.0184 0.6756 0.5775 0.5775 0.4975 0.4218 0.4068 0.3903 0.3756 0.1712 0.1627 0.1656 0.1660 0.3550 0.3305 0.3098 0.3098 0.3024 0.2827 0.2305 0.2398 0.2422 0.2472 0.2675 0.2605 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.86490240 Ewald energy TEWEN = 357407.55590226 -Hartree energ DENC = -407306.49962420 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.32567281 PAW double counting = 61580.04211296 -59958.89561337 entropy T*S EENTRO = -0.00009142 eigenvalues EBANDS = -2544.82243776 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.47854299 eV energy without entropy = -417.47845157 energy(sigma->0) = -417.47851252 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3412 total energy-change (2. order) :-0.1040117E-03 (-0.5456129E-07) number of electron 674.0000011 magnetization -0.0013032 augmentation part 200.1903848 magnetization -0.0005710 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.103786 electrons x Angstroem Tr[quadrupol] -14246.664494 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000315 eV added-field ion interaction -5.463491 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15085E-03 rms(broyden)= 0.14925E-03 rms(prec ) = 0.16187E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2686 12.0893 6.5197 6.5197 3.2790 2.3715 2.3715 1.7561 1.6109 1.1379 1.1379 1.2240 0.9515 0.9515 0.8789 0.7414 0.6873 0.6063 0.6063 0.0189 0.5254 0.4578 0.4185 0.3997 0.1713 0.1627 0.1656 0.1660 0.3753 0.3694 0.2107 0.3522 0.3187 0.3097 0.3097 0.3002 0.2843 0.2394 0.2422 0.2472 0.2676 0.2604 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.18857696 Ewald energy TEWEN = 357407.55590226 -Hartree energ DENC = -407306.49489561 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.32552321 PAW double counting = 61580.01736453 -59958.87063656 entropy T*S EENTRO = -0.00008919 eigenvalues EBANDS = -2545.15102593 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.47864700 eV energy without entropy = -417.47855781 energy(sigma->0) = -417.47861727 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3155 total energy-change (2. order) :-0.6787838E-04 (-0.3606202E-07) number of electron 674.0000011 magnetization -0.0013401 augmentation part 200.1903817 magnetization -0.0007290 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.103602 electrons x Angstroem Tr[quadrupol] -14246.693951 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000314 eV added-field ion interaction -4.835570 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11619E-03 rms(broyden)= 0.11411E-03 rms(prec ) = 0.12261E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2703 12.1030 6.6733 6.6733 3.3997 2.4301 2.4301 1.7650 1.7650 1.3473 1.1519 1.1519 0.9608 0.9608 0.8672 0.7476 0.7476 0.6190 0.6190 0.0210 0.5261 0.4578 0.4211 0.4064 0.3760 0.3719 0.3719 0.1627 0.1711 0.1657 0.1661 0.2038 0.3483 0.3221 0.3091 0.3091 0.2382 0.2414 0.2471 0.2885 0.2846 0.2677 0.2611 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.81649870 Ewald energy TEWEN = 357407.55590226 -Hartree energ DENC = -407306.48909622 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.32543678 PAW double counting = 61580.00416571 -59958.85720843 entropy T*S EENTRO = -0.00009090 eigenvalues EBANDS = -2545.78495609 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.47871488 eV energy without entropy = -417.47862398 energy(sigma->0) = -417.47868458 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3286 total energy-change (2. order) :-0.3405671E-04 (-0.4759290E-07) number of electron 674.0000011 magnetization -0.0006431 augmentation part 200.1903809 magnetization -0.0000901 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.103447 electrons x Angstroem Tr[quadrupol] -14246.708335 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000313 eV added-field ion interaction -4.519666 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10770E-03 rms(broyden)= 0.10545E-03 rms(prec ) = 0.13007E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2844 12.1444 8.0547 6.1423 3.4398 2.4523 2.4523 1.9697 1.8043 1.1430 1.1430 1.1949 1.1087 1.1087 0.8585 0.8585 0.7481 0.6550 0.5990 0.5990 0.0236 0.4607 0.4607 0.4207 0.3877 0.3877 0.3755 0.1830 0.1626 0.1714 0.1655 0.1660 0.3491 0.3213 0.3098 0.3098 0.2378 0.2416 0.2471 0.2914 0.2834 0.2606 0.2674 0.2704 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.13240437 Ewald energy TEWEN = 357407.55590226 -Hartree energ DENC = -407306.47128038 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.32535753 PAW double counting = 61580.00366778 -59958.85649868 entropy T*S EENTRO = -0.00009019 eigenvalues EBANDS = -2546.11884495 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.47874894 eV energy without entropy = -417.47865875 energy(sigma->0) = -417.47871887 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2915 total energy-change (2. order) :-0.1787173E-04 (-0.2567123E-07) number of electron 674.0000011 magnetization -0.0005840 augmentation part 200.1903759 magnetization -0.0002821 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.103386 electrons x Angstroem Tr[quadrupol] -14246.738876 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000313 eV added-field ion interaction -3.900084 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12763E-03 rms(broyden)= 0.12574E-03 rms(prec ) = 0.18352E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2841 12.1754 8.4078 6.1307 3.4763 2.5605 2.4208 2.1731 1.7788 1.1431 1.1431 1.2434 1.2434 0.9167 0.9167 0.9162 0.7498 0.6413 0.6413 0.0237 0.5571 0.5571 0.4939 0.4478 0.3956 0.3880 0.3766 0.3766 0.1626 0.1659 0.1659 0.1701 0.1725 0.3469 0.3179 0.3073 0.3073 0.2364 0.2918 0.2836 0.2416 0.2471 0.2676 0.2596 0.2627 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.75198622 Ewald energy TEWEN = 357407.55590226 -Hartree energ DENC = -407306.46679791 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.32534560 PAW double counting = 61580.00569561 -59958.85842121 entropy T*S EENTRO = -0.00009041 eigenvalues EBANDS = -2546.74302029 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.47876681 eV energy without entropy = -417.47867640 energy(sigma->0) = -417.47873667 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2772 total energy-change (2. order) :-0.9729185E-05 (-0.1973423E-07) number of electron 674.0000011 magnetization -0.0005840 augmentation part 200.1903759 magnetization -0.0002821 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.103366 electrons x Angstroem Tr[quadrupol] -14246.769532 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000313 eV added-field ion interaction -3.282518 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.36955296 Ewald energy TEWEN = 357407.55590226 -Hartree energ DENC = -407306.45414509 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.32529239 PAW double counting = 61580.00932025 -59958.86201262 entropy T*S EENTRO = -0.00008991 eigenvalues EBANDS = -2547.37323008 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.47877654 eV energy without entropy = -417.47868662 energy(sigma->0) = -417.47874657 -------------------------------------------------------------------------------------------------------- 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 -73.8549 2 -73.8556 3 -73.8517 4 -73.8523 5 -73.8413 6 -73.8291 7 -73.8375 8 -73.8466 9 -73.8555 10 -73.8477 11 -73.8605 12 -73.8310 13 -73.8538 14 -73.8539 15 -73.8593 16 -73.8501 17 -74.3833 18 -74.3847 19 -74.3715 20 -74.3562 21 -74.3843 22 -74.3765 23 -74.3639 24 -74.3814 25 -74.3498 26 -74.3747 27 -74.3711 28 -74.3759 29 -74.3885 30 -74.3818 31 -74.3766 32 -74.3480 33 -74.3726 34 -74.3572 35 -74.3780 36 -74.3817 37 -74.3759 38 -74.3716 39 -74.3763 40 -74.3782 41 -74.3543 42 -74.3611 43 -74.3590 44 -74.3546 45 -74.3478 46 -74.3707 47 -74.4024 48 -74.3681 49 -73.8413 50 -73.8673 51 -73.8430 52 -73.8736 53 -74.2153 54 -73.8425 55 -73.8521 56 -73.8718 57 -73.8780 58 -73.8610 59 -73.8643 60 -73.8530 61 -73.8769 62 -73.8608 63 -73.8390 64 -73.8770 65 -41.3222 66 -39.4712 67 -39.3159 68 -40.6933 69 -77.2026 70 -77.0913 71 -76.8731 72 -76.3059 73 -95.1644 E-fermi : -0.1988 XC(G=0): -5.1060 alpha+bet : -5.3887 Fermi energy: -0.1987849704 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.6182 1.00000 2 -21.5472 1.00000 3 -21.2529 1.00000 4 -20.8646 1.00000 5 -12.6215 1.00000 6 -9.8125 1.00000 7 -9.5181 1.00000 8 -9.2987 1.00000 9 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1.00000 62 -5.7704 1.00000 63 -5.7648 1.00000 64 -5.7601 1.00000 65 -5.7544 1.00000 66 -5.6776 1.00000 67 -5.6496 1.00000 68 -5.6446 1.00000 69 -5.6426 1.00000 70 -5.6391 1.00000 71 -5.6373 1.00000 72 -5.6068 1.00000 73 -5.3154 1.00000 74 -5.2935 1.00000 75 -5.2929 1.00000 76 -5.2900 1.00000 77 -5.2866 1.00000 78 -5.2824 1.00000 79 -5.2358 1.00000 80 -5.1996 1.00000 81 -5.1863 1.00000 82 -5.1614 1.00000 83 -5.1433 1.00000 84 -5.1343 1.00000 85 -5.1326 1.00000 86 -5.1279 1.00000 87 -5.1233 1.00000 88 -5.0985 1.00000 89 -5.0927 1.00000 90 -5.0903 1.00000 91 -5.0867 1.00000 92 -5.0839 1.00000 93 -5.0798 1.00000 94 -5.0746 1.00000 95 -4.7960 1.00000 96 -4.6850 1.00000 97 -4.6767 1.00000 98 -4.6739 1.00000 99 -4.6688 1.00000 100 -4.6638 1.00000 101 -4.6428 1.00000 102 -4.6278 1.00000 103 -4.6266 1.00000 104 -4.6249 1.00000 105 -4.6214 1.00000 106 -4.6187 1.00000 107 -4.6176 1.00000 108 -4.6160 1.00000 109 -4.6129 1.00000 110 -4.6112 1.00000 111 -4.6074 1.00000 112 -4.5982 1.00000 113 -4.5509 1.00000 114 -4.4869 1.00000 115 -4.4847 1.00000 116 -4.4837 1.00000 117 -4.4810 1.00000 118 -4.4777 1.00000 119 -4.3883 1.00000 120 -4.2100 1.00000 121 -4.2040 1.00000 122 -4.1991 1.00000 123 -4.1911 1.00000 124 -4.1903 1.00000 125 -4.1883 1.00000 126 -4.1864 1.00000 127 -4.1802 1.00000 128 -4.1787 1.00000 129 -4.1134 1.00000 130 -4.1096 1.00000 131 -4.0951 1.00000 132 -4.0801 1.00000 133 -4.0549 1.00000 134 -4.0427 1.00000 135 -4.0381 1.00000 136 -4.0341 1.00000 137 -4.0314 1.00000 138 -4.0261 1.00000 139 -4.0037 1.00000 140 -3.9154 1.00000 141 -3.8948 1.00000 142 -3.8884 1.00000 143 -3.8862 1.00000 144 -3.8831 1.00000 145 -3.8779 1.00000 146 -3.8726 1.00000 147 -3.8693 1.00000 148 -3.8611 1.00000 149 -3.8386 1.00000 150 -3.7609 1.00000 151 -3.7596 1.00000 152 -3.6592 1.00000 153 -3.6556 1.00000 154 -3.6532 1.00000 155 -3.6521 1.00000 156 -3.6449 1.00000 157 -3.6271 1.00000 158 -3.5731 1.00000 159 -3.5643 1.00000 160 -3.5624 1.00000 161 -3.4185 1.00000 162 -3.4095 1.00000 163 -3.4027 1.00000 164 -3.4003 1.00000 165 -3.3964 1.00000 166 -3.3913 1.00000 167 -3.3316 1.00000 168 -3.3036 1.00000 169 -3.3026 1.00000 170 -3.3000 1.00000 171 -3.2878 1.00000 172 -3.2853 1.00000 173 -3.2789 1.00000 174 -3.2759 1.00000 175 -3.2324 1.00000 176 -3.2281 1.00000 177 -3.2235 1.00000 178 -3.2151 1.00000 179 -3.2134 1.00000 180 -3.2117 1.00000 181 -3.2079 1.00000 182 -3.2042 1.00000 183 -3.2041 1.00000 184 -3.2006 1.00000 185 -3.2000 1.00000 186 -3.1975 1.00000 187 -3.1956 1.00000 188 -3.1938 1.00000 189 -3.1929 1.00000 190 -3.1907 1.00000 191 -3.1858 1.00000 192 -3.1831 1.00000 193 -3.1828 1.00000 194 -3.1742 1.00000 195 -3.0852 1.00000 196 -3.0770 1.00000 197 -3.0668 1.00000 198 -3.0611 1.00000 199 -3.0587 1.00000 200 -3.0529 1.00000 201 -3.0415 1.00000 202 -3.0147 1.00000 203 -3.0063 1.00000 204 -3.0033 1.00000 205 -2.9969 1.00000 206 -2.9749 1.00000 207 -2.9556 1.00000 208 -2.9186 1.00000 209 -2.9107 1.00000 210 -2.9096 1.00000 211 -2.8946 1.00000 212 -2.8852 1.00000 213 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NN G G | | W W A A R R N N II N N GGGG !!! | | | | Specifying the vdW parameters | | VDW_A1 = 0.429 | | VDW_A2 = 4.441 | | VDW_S8 = 0.787 | | in the INCAR file will overwrite the defaults for pbe. 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-.189E+02 0.213E-04 -.757E-04 -.133E-02 ----------------------------------------------------------------------------------------------- -.361E+02 -.108E+02 0.329E+02 -.256E-12 -.355E-13 -.125E-10 0.361E+02 0.108E+02 -.332E+02 0.312E-03 -.549E-03 0.248E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 10.95896 6.34527 0.05813 -0.002533 -0.000493 -0.029937 9.57362 8.74666 0.05809 0.004404 0.006136 -0.033084 8.18844 6.34562 0.06159 0.001830 0.003236 0.002555 6.80227 8.74683 0.06151 -0.002905 -0.001137 0.004810 12.34395 3.94447 0.05813 -0.000011 0.002948 -0.029322 10.95937 1.54598 0.05723 0.000589 0.005567 -0.026685 9.57483 3.94472 0.05852 -0.000006 0.004985 -0.019099 2.64332 1.54502 0.05644 0.000426 0.010827 -0.051005 15.11671 8.74680 0.06150 0.006516 0.000974 0.010214 13.72980 6.34553 0.06064 0.000395 0.006778 -0.015107 12.34425 8.74591 0.06051 -0.002067 0.005965 -0.016573 5.41612 6.34575 0.05944 0.003624 0.000313 -0.001278 8.18833 1.54494 0.05837 0.002422 0.007107 -0.021684 6.80256 3.94468 0.06195 0.002209 0.007979 0.009451 5.41529 1.54445 0.06089 0.001727 0.003049 -0.014363 4.02911 3.94397 0.06079 0.005936 0.002057 -0.012373 12.34482 7.14500 2.35294 0.000136 -0.009010 -0.058642 10.95892 4.74347 2.35290 -0.005701 -0.007893 -0.053923 9.57228 7.14753 2.35190 -0.010473 -0.006721 -0.047854 13.73460 4.74533 2.35263 -0.021304 -0.011746 -0.093114 10.95844 9.54480 2.35434 0.000353 -0.002875 -0.047728 4.03239 2.34484 2.35414 -0.009879 -0.012138 -0.069942 8.18837 9.54538 2.34965 -0.003406 0.003231 -0.070038 12.34612 2.34309 2.35065 -0.007336 -0.015472 -0.058446 8.18204 4.74666 2.35871 0.003810 0.003292 -0.034683 6.79736 7.14044 2.36148 -0.004987 0.006190 -0.009456 5.41483 4.74590 2.36156 0.005888 -0.008848 -0.060095 15.11960 7.14083 2.35918 0.005961 0.011083 -0.034236 9.57226 2.34442 2.35349 0.004416 -0.010614 -0.059650 13.72942 9.54338 2.35304 0.001619 -0.006901 -0.050585 6.79851 2.34491 2.35514 0.005328 -0.008508 -0.050828 16.50278 9.53866 2.35753 0.000436 -0.031183 -0.016219 5.41864 3.13924 4.61199 0.013470 -0.022007 0.014763 4.02876 5.53739 4.60860 -0.018475 -0.006733 0.048646 2.64126 3.13805 4.59738 -0.052517 -0.023355 -0.001963 12.34102 5.53300 4.59725 -0.020643 -0.004724 0.028421 6.80334 0.73952 4.60181 0.008042 0.004936 0.061306 10.95582 7.93534 4.60175 0.000980 -0.008428 0.050600 4.02668 0.73753 4.59981 -0.003072 -0.001048 0.051210 13.72832 7.94046 4.60153 0.000508 0.011130 0.059598 9.57091 5.53265 4.60354 -0.009402 0.001407 0.073653 8.18786 3.14173 4.60591 0.025603 -0.005054 0.053161 6.79434 5.54163 4.62628 -0.006231 -0.000166 0.112486 10.95538 3.13652 4.60611 -0.016165 0.004450 0.078892 8.18581 7.93905 4.60197 0.009986 -0.011309 0.084710 1.25302 0.73769 4.59819 -0.006954 -0.012874 0.045303 5.41545 7.92235 4.63009 -0.004884 -0.042112 0.181436 9.57338 0.74073 4.59765 0.010061 -0.016710 0.059636 6.81249 3.90952 6.91118 -0.016128 -0.040307 -0.032546 5.41236 1.52079 6.89946 0.014451 -0.002776 0.020490 4.01244 3.90251 6.88204 -0.037397 -0.071779 -0.106990 8.18412 1.52684 6.91009 -0.007376 -0.008948 -0.009951 5.39740 6.31740 6.94398 -0.013383 -0.100484 -0.064355 15.10310 8.74653 6.89334 0.001695 -0.002713 0.032775 13.70069 6.33391 6.88130 -0.026738 -0.014142 -0.044834 12.33623 8.73206 6.90002 -0.001742 0.018618 0.002191 2.63941 1.52483 6.89876 -0.004524 -0.008727 0.014754 12.33630 3.92526 6.90006 -0.019935 -0.002060 0.025869 10.95698 1.52885 6.90334 -0.020729 0.011455 0.010775 9.57225 3.92316 6.92954 0.028367 0.040378 -0.062641 9.57013 8.72753 6.90032 -0.010972 -0.003172 -0.004198 8.20232 6.32932 6.91109 -0.035821 -0.078549 0.170406 6.80840 8.73957 6.90014 -0.007652 -0.015586 0.027795 10.95478 6.32746 6.90323 -0.020868 -0.010464 0.005192 8.79075 3.24760 9.28217 -0.169295 -0.343966 -4.315872 8.33184 5.58425 9.03806 0.287329 0.797370 1.190368 5.66354 5.13761 9.42606 -0.493035 0.107033 -0.095778 5.44649 6.67814 9.45792 -0.121943 0.376283 0.262585 8.39483 5.74000 10.11079 -0.457394 -0.545023 -2.037413 5.02193 5.87873 9.09800 0.584036 0.136182 0.049939 8.87301 3.24787 10.19781 -0.619721 0.813816 4.150816 6.44408 4.12661 10.26644 0.549079 -0.052909 -0.450697 7.81338 4.40787 10.77972 0.701969 -0.825110 1.318379 ----------------------------------------------------------------------------------- total drift: 0.000280 -0.000303 0.000348 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.3481632192 eV energy without entropy= -455.3480733053 energy(sigma->0) = -455.34813325 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.375 0.214 7.203 7.792 2 0.375 0.214 7.202 7.792 3 0.375 0.214 7.203 7.791 4 0.375 0.214 7.203 7.791 5 0.375 0.214 7.204 7.793 6 0.375 0.213 7.205 7.793 7 0.375 0.213 7.204 7.793 8 0.374 0.214 7.204 7.792 9 0.375 0.214 7.202 7.791 10 0.375 0.214 7.203 7.792 11 0.376 0.214 7.202 7.792 12 0.376 0.213 7.203 7.792 13 0.375 0.214 7.203 7.792 14 0.375 0.214 7.202 7.791 15 0.375 0.214 7.202 7.792 16 0.375 0.214 7.203 7.791 17 0.366 0.274 7.197 7.838 18 0.366 0.274 7.196 7.836 19 0.366 0.274 7.198 7.838 20 0.365 0.274 7.201 7.840 21 0.366 0.275 7.197 7.838 22 0.366 0.274 7.198 7.838 23 0.366 0.274 7.199 7.839 24 0.366 0.274 7.196 7.836 25 0.365 0.273 7.201 7.839 26 0.366 0.274 7.197 7.836 27 0.366 0.274 7.198 7.838 28 0.366 0.274 7.197 7.837 29 0.366 0.274 7.195 7.835 30 0.366 0.274 7.197 7.838 31 0.366 0.274 7.198 7.838 32 0.365 0.273 7.201 7.838 33 0.366 0.274 7.198 7.839 34 0.366 0.275 7.200 7.841 35 0.366 0.275 7.198 7.839 36 0.366 0.275 7.198 7.839 37 0.366 0.273 7.198 7.837 38 0.365 0.273 7.198 7.837 39 0.366 0.273 7.198 7.837 40 0.366 0.274 7.198 7.838 41 0.365 0.272 7.200 7.838 42 0.366 0.273 7.199 7.837 43 0.366 0.274 7.198 7.837 44 0.366 0.273 7.200 7.839 45 0.366 0.273 7.202 7.841 46 0.366 0.274 7.198 7.838 47 0.367 0.275 7.191 7.833 48 0.366 0.274 7.199 7.838 49 0.372 0.215 7.217 7.804 50 0.376 0.215 7.202 7.794 51 0.374 0.212 7.217 7.803 52 0.377 0.217 7.203 7.797 53 0.358 0.242 7.167 7.767 54 0.375 0.214 7.209 7.798 55 0.374 0.212 7.212 7.798 56 0.376 0.216 7.201 7.793 57 0.376 0.216 7.201 7.793 58 0.376 0.215 7.203 7.793 59 0.376 0.215 7.202 7.793 60 0.378 0.219 7.209 7.806 61 0.376 0.216 7.201 7.793 62 0.380 0.222 7.213 7.816 63 0.375 0.213 7.208 7.796 64 0.376 0.216 7.201 7.793 65 1.248 0.769 0.412 2.429 66 1.037 0.545 0.265 1.848 67 1.108 0.739 0.328 2.175 68 1.180 0.636 0.356 2.171 69 0.153 0.626 0.000 0.779 70 0.148 0.636 0.000 0.785 71 0.151 0.636 0.000 0.787 72 0.153 0.629 0.000 0.782 73 0.519 0.673 0.096 1.288 -------------------------------------------------- tot 29.40 21.55 462.31 513.26 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): 5330.362 User time (sec): 4211.816 System time (sec): 1118.546 Elapsed time (sec): 5333.198 Maximum memory used (kb): 215516. Average memory used (kb): N/A Minor page faults: 161861 Major page faults: 0 Voluntary context switches: 3219