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 <
[email protected]> 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 <
> [email protected]> 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
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_______________________________________________
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 [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
