Ok...
I have rerun the calculation... surprisingly, it completed without any
error.
Any way... Thank you Dr. Ullah for your kind reply.
On Wed, Dec 20, 2017 at 4:32 PM, Saif Ullah wrote:
> Dear Bhushan,
>
> It means that you have already achieved (nearly achieved) the convergence
> as can be
Dear Bhushan,
It means that you have already achieved (nearly achieved) the convergence
as can be concluded from the following sentence by prof. Paolo
(This kind of errors invariably happens when you are very close
to the minimum and you have some numerical noise on forces. It
is useless in my op
Dear Dr. Saif,
I have through this link before posting the error. However, I could not
find a solution to my problem there.
On Tue, Dec 19, 2017 at 6:07 PM, Saif Ullah wrote:
> It is a well-known error.
>
> The following links may be helpful.
> http://qe-forge.org/pipermail/pw_forum/2014-Septe
It is a well-known error.
The following links may be helpful.
http://qe-forge.org/pipermail/pw_forum/2014-September/105225.html
https://www.mail-archive.com/pw_forum@pwscf.org/msg29759.html
Regards
Saif
On Tue, Dec 19, 2017 at 7:38 AM, B S Bhushan wrote:
> Dear experts...
>
> I have received
Dear experts...
I have received this following error when I was trying to optimize a doped
graphene sheet.
%%
Error in routine bfgs (1):
dE0s is positive which should never happen
%
