DFT+U calculation

Add control parameters to your set:


In [ ]:
s = inherit_iset('8U', '8', varset, override = 1) #
s.set_vaspp('ISTART', 1) #use from previous step
s.set_vaspp('ICHARG', 1) #
s.set_vaspp('LDAU', '.TRUE.')
s.set_vaspp('LDAUTYPE', 2) #Dudarev
s.set_vaspp('LDAUPRINT', 1) #
s.set_vaspp('LASPH', '.TRUE.') #
s.set_vaspp('LDAUL', {'Ti':2  }   ) # 2=d-orbitals if one number is provided than it is used for all species
s.set_vaspp('LDAUU', {'Ti':4.2}   ) #if one number is provided than it is used for all species
s.set_vaspp('LDAUJ', {'Ti':0.5}   )

In [ ]:
add_loop('Li4Ti8O16.r', '8U', 1, 'up1', calc_method = 'u_ramping', u_ramping_region = (0, 4, 0.2), savefile = 'o')