On Aug 9, 2015 11:57 PM, "sapna bondwal" <sapna.9305bond...@gmail.com> wrote: > > Dear all, > > I want to know the steps involved in the band structure calculation of small molecule, say SiH4 using QE. What are are the concerned executables? In which order they must be used to get a clear picture of the electronic structure and band gap.Please give some small example exercise to practice the step by step use of executables correctly.
How should that be possible, when small molecules have no bands? Axel > > Thank you in advance. > > -- > > Sapna Bondwal > Research Scholar > IIT ROORKEE > > > _______________________________________________ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum
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