[Q-e-developers] nscf calculation in cp

[Hsin-Yu Ko]

Dear Paolo,

Thank you very much for your comments and suggestions. I will look into it.

Cheers,
Hsin-Yu

On 03/18/2015 07:40 AM, Paolo Giannozzi wrote:
> If however the problem is just to compute a few empty states,
> it should be still possible to do that at the end of the
> calculation. Diagonalization is used, though, not a fictitious
> MD (with equally fictitious weights) as it used to be done 
>
> Paolo
>
> On Tue, 2015-03-17 at 15:09 -0400, Hsin-Yu Ko wrote:
>> Dear Developers,
>>
>> I was thinking to work on supporting the nscf calculation of the
>> linear scaling PBE0. Would someone please tell me if the nscf
>> calculation in CP is still working or not?
>>
>>  I was a bit concerned because because I saw this line in the release
>> note:
>>
>> Incompatible changes in version 4.2:
>> ...
>> * calculation of empty Kohn-Sham states, and related variables, removed
>>   from cp.x: use option disk_io='high' in cp.x to save the charge density,
>>   read the charge density so produced with pw.x, specifying option
>>   "calculation='nscf'" or "calculation='bands'"
>> ...
>>
>> Thank you very much and best wishes,
>> Hsin-Yu
>>
>> -- 
>> Hsin-Yu Ko
>> Graduate Student
>> Princeton University
>> Department of Chemistry
>> 151 Frick Laboratory
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