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

[Paolo Giannozzi]

On Sat, Jul 6, 2019 at 6:14 PM Paolo Giannozzi <p.giannozzi at gmail.com>
wrote:

> 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(:)
>

well, no, the line to be added in v.6.4.1 is
         raux(:) = raux(:,1) + vltot(:)

Paolo

> 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
>
>

-- 
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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