[QE-users] Target and calculated pressures

[Tarek Hammad]

Dear DR. Mahmoud

Thanks a lot for your kind reply.

However, even the the last result of pressure is still away from the 
target pressure.

Neverthless, when running the same calculation for different compound, I 
see that the target and calculated pressures are almost identical !!!!.

So, what do you think??

kind regards.

On ٢١‏/١‏/٢٠٢٤ ١٢:٠٥, Mpayami via users wrote:
> Dear Dr. Tarek Hammad
>
> Hi.
> According to your report, the result is correct.
> The early pressures are different from the target one because the 
> lattice constants are not appropriate to the target pressure. So they 
> vary until the last step to match the target pressure.
>
> Bests,
> Mahmoud Payami
> NSTRI, AEOI
> Tehran, Iran
> Email: mpayami at aeoi.org.ir
> Phone: +98(0)2182066504
> ------------------------------------
>
> ----- Original Message -----
> ------------------------------------------------------------------------
> From: Tarek Hammad (Hammad_Tarek at hotmail.com)
> Date: 01/11/1402 11:19
> To: Quantum ESPRESSO users Forum (users at lists.quantum-espresso.org)
> Subject: [QE-users] Target and calculated pressures
>
> Dear team and users of QE
>
> please, would you clarify the following situation for me:
>
> I am running /qe+thermo_pw/ to calculate elastic_constants for  simple 
> /orthorhomb/ic compound under some /target pressure/.
>
> The problem is when checking the /output file/ I can see the pressure 
> in each cycle is fairly different than than the target pressure
>
> until the last cycle!!!!!.
>
> I so much need your opinion.
>
> Thanks a lot in advance
>
> Kind regards
>
> Dr. Tarek Hammad.
>
>
> ------------------------------------------------------------------------
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> 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
> _______________________________________________
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