Esempio n. 1
0
vasp2.ISTART=1
vasp2.ALGO='Normal'
vasp2.LHFCALC='.TRUE.'
vasp2.LOPTICS='True'
vasp2.CSHIFT=0.1
vasp2.ISTART=1
vasp2.HFSCREEN=0.2
vasp2.NEDOS=4096
vasp2.KPAR=kpar_dft
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'