[QE-users] Error in ph.x

[LEUNG Clarence]

The Version of QE I used is QE630. Thanks.



-------- Original message --------
From: LEUNG Clarence <liangxy123 at hotmail.com>
Date: 13/10/2020 00:50 (GMT+08:00)
To: users at lists.quantum-espresso.org
Subject: [QE-users] Error in ph.x

Dear QEuser,

Recently, I come across a problem in runing ph.x as follow:

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine phq_readin (1):
     The phonon code with LDA+U is not yet available
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

This is a system must include DFT+U method. If I do not use DFT+U in scf, it cannot converge even at 1000 steps.

It is very appricated that give me some advices.

Best regards,
Clarence
Postdoc
Department of Materials Science and Engineering
City Univeristy of Hong Kong


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