[ADF-LIST] Some questions regarding BAND

Robina Ashraf robina.ashraf206 at yahoo.com
Thu Apr 6 08:54:38 CEST 2017

Dear Pier PhilipsenThanks a lot for your kind guidance.I have problem with my calculation for optical properties of magnetite. by using space group convergence is achieved but when I apply Hubbard Potential it still gave zero band gap. what should I do to get accurate band gap?Secondly I am trying to find the input parameters for magnetite to investigate structural and optical properties but unable to find these input values. Suggest me how can i find these parameters?
Best Regards 

    On Friday, March 31, 2017 9:18 PM, Pier Philipsen <philipse at scm.com> wrote:
 

 Dear User,

Op 31 mrt. 2017, om 10:17 heeft Robina Ashraf <robina.ashraf206 at yahoo.com> het volgende geschreven:
Dear All,I hope everyone is in good health while receiving thisemail. There are some questions regarding BAND module.IN BAND from where we can change cutoff energy to getgeometry optimization?

>From where we can check input parameters for SCF (convergencecriterion…max. force,, Max. Stress…etc.)?

The main parameter is the maximum gradient (being either atomic or due to a lattice change). For a geometry optimization including the lattice you should set GeoOpt%optimizeLattice to true.See here for the details
https://www.scm.com/doc/BAND/Input/Structure_and_Reactivity.html#geometry-optimization-geoopt


Is ST functions are same in BAND as PAW is in other softwares?

Band uses a mixture of NAOs and slater type orbitals. In practice the quality is very similar to a pure STO basis. For geometry optimization a TZP basis is recommended.
Success, Pier

Best RegardsRobina AshrafPh.D. Scholar COE in Solid State PhysicsUniversity of the Punjab, Lahore
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