[QE-users] plot_num = 1 in qe-6.4.1

[Paolo Giannozzi]

I see. Apparently there is a term missing in the local potential. In
PP/src/punch_plot.f90, add a line
         raux(:) = v%of_r(:,1) + vltot(:)
at the end of the block between lines
  ELSEIF (plot_num == 1) THEN
  ...
  ELSEIF (plot_num == 2) THEN

Paolo

On Fri, Jul 5, 2019 at 4:51 PM Manoar Hossain <manoarphy at niser.ac.in> wrote:

> Hi,
>
> Sorry for the late response.
> Here are input files attached.
>
>
>
>
> Thanks and Regards,
>
> On Mon, Jul 1, 2019 at 11:58 AM Paolo Giannozzi <p.giannozzi at gmail.com>
> wrote:
>
>> On Thu, Jun 27, 2019 at 8:08 AM Manoar Hossain <manoarphy at niser.ac.in>
>> wrote:
>>
>> I am trying to get total potential using the flag plot_num=1 but what I
>>> am getting is not consistent with the previous version (qe-6.3). Is
>>> something wrong with my calculation? or Is it a problem of qe installation
>>> (I did not get any error during installation)? or Is there a problem with
>>> the qe version 6.4.1 itself?
>>>
>>
>> hard to say without an example (preferably simple) that exhibits the
>> problem and that can be reproduced
>>
>> Paolo
>>
>>
>>> Any help will be appreciated.
>>> Thanks in advance.
>>>
>>>
>>>
>>>
>>> Regards,
>>>
>>> --
>>> Manoar Hossain
>>> Research Scholar
>>> School of Physical Sciences
>>> National Institute of Science Education and Research (NISER)
>>> Bhubaneswar, Jatni, Khurda, Odisha, 752050, INDIA
>>> _______________________________________________
>>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso
>>> )
>>> users mailing list users at lists.quantum-espresso.org
>>> https://lists.quantum-espresso.org/mailman/listinfo/users
>>
>>
>>
>> --
>> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
>> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
>> Phone +39-0432-558216, fax +39-0432-558222
>>
>> _______________________________________________
>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
>> users mailing list users at lists.quantum-espresso.org
>> https://lists.quantum-espresso.org/mailman/listinfo/users
>
>
>
> --
> Manoar Hossain
> Research Scholar
> School of Physical Sciences
> National Institute of Science Education and Research (NISER)
> Bhubaneswar, Jatni, Khurda, Odisha, 752050, INDIA
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
> users mailing list users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users



-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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