[QE-users] Not converging

[Gulshan Kumar]

Thank you for your response,

The problem is that I am not getting a relaxed volume after each pressure.
Please have a look at the below results for the non-converged result of
pressure and total energy and volume;
P      E                             delH
       V
30 -3733.98896230 -3729.98998627428569267226 213.5688630779994
35 -3733.98896230 -3729.73963469021602686975 194.5192384890390
40 -3733.98896230 -3728.65451839252436351244 213.6680327314727
45 -3733.98896230 -3728.47581985973645652126 196.2895093448888
50 -3733.98896230 -3727.31788013783697642524 213.7650374063329

Thank you

On Tue, Jun 18, 2024 at 10:57 PM Chiara Cignarella <
chiara.cignarella at epfl.ch> wrote:

> Dear Gulshan,
>
> In relax and vc-relax calculations the error:
>
>  Error in routine bfgs (1):
>  dE0s is positive which should never happen
>
> in most of the cases tells that  you already reached the relaxed
> structure.
>
> Hope this helps
>
> Best regards
> Chiara Cignarella
>
> —————————————
> PhD student
> EDMX, EPFL
> Lausanne
>
> On 18 Jun 2024, at 16:35, Gulshan Kumar via users <
> users at lists.quantum-espresso.org> wrote:
>
>
> Hi,
>
> I am trying to do a phase transition at high pressure, but when I am going
> some higher pressure, let's say 8 GPa or more, the error comes out as below:
>      number of scf cycles    =   2
>      number of bfgs steps    =   1
>
>      enthalpy old            =   -3747.6422882532 Ry
>      enthalpy new            =   -3747.6337433859 Ry
>
>      CASE: enthalpy_new > enthalpy_old
>
>
>
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      Error in routine bfgs (1):
>      dE0s is positive which should never happen
>
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
>      stopping ...
>
>
> What can be done Please help.
>
>
>
> --
> Gulshan Kumar
> Ph.D. -EH
> _______________________________________________
> The Quantum ESPRESSO community stands by the Ukrainian
> people and expresses its concerns about the devastating
> effects that the Russian military offensive has on their
> country and on the free and peaceful scientific, cultural,
> and economic cooperation amongst peoples
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> users mailing list users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
>
>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20240618/d35c50c1/attachment.html>