Dear all,
I'm trying to calculate band structure and density of states usig Dmol3.. but I faild to get the the results as chart !!
I did the calculation by submit the files below to the server :
for a DOS calculation:
seedname_DOS.tpvec
seedname_DOS.tpotl
seedname_DOS.car
seedname_DOS.kpoints
seedname_DOS.tpdensk
seedname_DOS.kptaux
and for a Band structure calculation:
seedname_BandStr.tpvec
seedname_BandStr.tpotl
seedname_BandStr.car
seedname_BandStr.kpoints
seedname_BandStr.tpdensk
seedname_BAndStr.kptaux
The calculation finished in seconds .. but I dont know how can I analyse the results and get the band structure plot and A PDOS plot ?!
I would be happy for any help..
Thanks.
Niveen