[Pw_forum] NSCF calculation
Stefano de Gironcoli
degironc at sissa.it
Thu Apr 14 16:05:22 CEST 2011
there are no iterations... the potential is fixed.
the hamiltonian is diagonalized iteratively (variing the wavefunction
On 04/14/2011 02:12 PM, Carmine Autieri wrote:
> Dear all,
> I have a theoretical question, wich I was not able to find the answer.
> In a non self constintent calculation,
> the charge density is costant but what is the variable that changes during the iteration in a plane wave code?
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> Pw_forum at pwscf.org
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