[QE-users] Target and calculated pressures

[Mpayami]

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


You can control the tolerance by "press_conv_thr" which by default is 0.5 kbar. If it differs more than that then you should increase basis cutoffs.


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

That is OK. For any compund you use say press=800, then finally you will get it.

Bests,

Mahmoud 

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 orthorhombic 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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_______________________________________________
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.orghttps://lists.quantum-espresso.org/mailman/listinfo/users

_______________________________________________
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

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