import AFLOWpi

# start the AFLOWpirame session
session = AFLOWpi.prep.init('ACBN0', 'NiO',
                            config='./ACBN0.config')
# choose the values for the keywords in the ref file
allvars = {'_AFLOWPI_A_':('Ni1',),'_AFLOWPI_B_':('Ni2',),'_AFLOWPI_C1_':('O',),'_AFLOWPI_C2_':('O',),}
# form the calculation set from ref input and allvars dict
calcs = session.scfs(allvars,'ACBN0.ref')
# relax the structure
#calcs.vcrelax()
#calcs.vcrelax()
# calculate the the DOS and PDOS for SrTiO3
#calcs.dos()
#calcs.plot.opdos(en_range=[-10,10],postfix='without_acbn0')
# calculate the bands for SrTiO3
#calcs.bands(nk=200)
# do the plot the Electronic Band Structure
# and atom projected DOS for SrTiO3
#calcs.plot.bands(en_range=[-10,10],DOSPlot='APDOS', postfix='without_acbn0')
# run the ACBN0 pseudo-hybrid functional to
# self-consistently get Hubbard U
calcs.acbn0(thresh=0.1,relax='scf',
            kp_factor=2.0)
# calculate the the DOS and PDOS for PBE+U SrTiO3
#calcs.vcrelax()
#calcs.dos()
# do the plot the Oribital Proj. DOS for PBE+U SrTiO3
#calcs.plot.opdos(en_range=[-10,10],postfix='with_acbn0')
# calculate the bands for PBE+U SrTiO3
#calcs.bands(nk=200)
# do the plot the Electronic Band Structure
# and atom projected DOS for PBE+U SrTiO3
#calcs.plot.bands(en_range=[-10,10],DOSPlot='APDOS',postfix='with_acbn0')
# run the calculation workflow
calcs.submit()