# Crystalline Ba I2 : Eu # Excited state kptopt 1 nshiftk 1 shiftk 0 0 0 # These shifts will be the same for all grids ngkpt 2 2 2 nband 114*16 occopt 2 occ 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 toldfe 1.0d-6 #LSDA calculations nsppol 2 nspinor 1 nspden 2 #spinat 0.0 0.0 7.0 # 0.0 0.0 0.0 # 0.0 0.0 0.0 # 0.0 0.0 0.0 # 0.0 0.0 0.0 # 0.0 0.0 0.0 # 0.0 0.0 0.0 # 0.0 0.0 0.0 # 0.0 0.0 0.0 # 0.0 0.0 0.0 # 0.0 0.0 0.0 # 0.0 0.0 0.0 #occopt 3 #tsmear 0.01 # Definition of the atom types ntypat 3 # There are 3 types of atoms znucl 56 53 63 # The keyword "znucl" refers to the atomic number of the # possible type(s) of atom. The pseudopotential(s) # mentioned in the "files" file must correspond # to the type(s) of atom. # Definition of the atoms chkprim 0 acell 2.0191723646E+01 1.6826121417E+01 1.0011769010E+01 Bohr angdeg 90. 90. 90. natom 12 typat 3 2 2 1 2 2 1 2 2 1 2 2 xcart 2.37622654338467E+00 4.08402917824818E+00 2.50294225250000E+00 8.54118742230673E+00 2.44253728238951E+00 2.50294225250000E+00 1.67747223145013E+01 5.82817552097313E-01 2.50294225250000E+00 1.25504012093101E+01 4.29989147303427E+00 7.50882675750000E+00 1.89573840201322E+01 5.96211269346259E+00 7.50882675750000E+00 6.62941696360175E+00 7.88289459614816E+00 7.50882675750000E+00 1.77795369391459E+01 1.26839458053010E+01 7.50882675750000E+00 1.14866452201479E+01 1.44927016303807E+01 7.50882675750000E+00 3.39720448302907E+00 1.63959611844981E+01 7.50882675750000E+00 7.63271810008943E+00 1.25319097057313E+01 2.50294225250000E+00 1.39060147067097E+00 1.06357508894504E+01 2.50294225250000E+00 1.36340168534290E+01 8.96476103803370E+00 2.50294225250000E+00 prtvol 3 #prtwf 0 #Definition of the planewave basis set ecut 60.0 # Maximal kinetic energy cut-off, in Hartree #Definition of the SCF procedure nstep 120 # Maximal number of SCF cycles diemac 12.0