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Author Topic: Method used for the calculations  (Read 1328 times)

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Offline Palak

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Method used for the calculations
« on: May 11, 2013, 10:07 »
Respected Sir,
I have one urgent query regarding the method of the calcultions which ATK-VNL used, is it a PW method or LCAO method?Which pseudopotential ATK-VNL use? Is it a norm-conserving Pseudopotential? If yes, then tell me how this pseudopotential is better then ultrasoft pseudopotential.

With Highest Regards!
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Offline Anders Blom

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Re: Method used for the calculations
« Reply #1 on: May 11, 2013, 22:05 »
ATK uses LCAO with normconserving pseudopotentials. Ultrasoft (US) pseudopotentials (PP) can be better in some circumstances, but not necessarily universally (they are attractive though because they allow you to use lower mesh / plane wave cut-offs). US PPs are not yet supported in ATK, however.
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