[Pw_forum] nscf calculation

[Paolo Giannozzi]

Well, one might in principle perform a non-scf calculation starting from a
potential that is not the scf one. Not sure why would anybody want to do
so. Paolo

Il 01/nov/2016 02:36 PM, "dario rocca" <roccad at gmail.com> ha scritto:

> Dear Q.J. Wang,
> No, it is not possible.
> In a nscf calculation you need to "fix" your Hamiltonian which is
> determined from a previous scf calculation.
> Best,
> Dario Rocca
>
> On Tue, Nov 1, 2016 at 2:06 PM, Q.J.Wang <wangqj1 at 126.com> wrote:
>
>> Dear QE developer,
>> I want to know whether QE can perform a nscf calculation without a scf
>> calculation?
>>
>>
>>
>> --
>> Best regards
>>
>> Q.J.Wang
>>
>> XiangTan University
>>
>>
>>
>>
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>>
>
>
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