Esempio n. 1
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vasp2.NBANDS=nbands
vasp2.kpts=[6,6,6]
vasp2.kpts_shift=[0,0,0]
vasp2.kpts_style='Gamma'
vasp2.TIME="0.4"
vasp2.PRECFOCK="Fast"
vasp2.NKRED=3

fw1.add_task(vasp2)

# Create VASP LFE Optics input.  This is for a new FireWorker
vasp3=VaspInputInterface('CONTCAR')
vasp3.ALGO='Chi'
vasp3.LHFCALC='.TRUE.'
vasp3.HFSCREEN=0.2
vasp3.LSPECTRAL='False'
vasp3.NEDOS=4096
vasp3.NOMEGA=1024
vasp3.NBANDS=nbands
vasp3.LOPTICS='False'
vasp3.LRPA='.FALSE.'
vasp3.LFXC='True'
vasp3.NKREDLFX=3
vasp3.NKREDLFY=3
vasp3.NKREDLFZ=3
vasp3.KPAR=kpar_chi
vasp3.kpts_style='Gamma'
vasp3.kpts=[6,6,6]
vasp3.kpts_shift=[0,0,0]

fw2=VaspFirework(vasp3, name=mname)