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: [email protected]
Phone: +98(0)2182066504
------------------------------------
----- Original Message -----
------------------------------------------------------------------------
From: Tarek Hammad ([email protected])
Date: 01/11/1402 11:19
To: Quantum ESPRESSO users Forum ([email protected])
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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_______________________________________________
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 [email protected]
https://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 [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
