[QE-users] Problem with convergence

[Iurii TIMROV]

> I used  q6.6 version there are my input file and my output file.


This is already old. You should try QE v7.2


For the SCF convergence, you can try to use lower mixing_beta (e.g. 0.1) and probably mixing_mode='local-TF'. And of course make sure that the structure is correct.


The Quantum ESPRESSO input generator might be useful to check your input:

https://www.materialscloud.org/work/tools/qeinputgenerator


HTH


Iurii


--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334
________________________________
From: imane BEZZAOUI <imane.bezzaoui at ump.ac.ma>
Sent: Saturday, June 3, 2023 1:35:06 PM
To: users at lists.quantum-espresso.org; Iurii TIMROV
Subject: Re: Problem with convergence

Dear Iiuri

Thank you for your replying,

I used  q6.6 version there are my input file and my output file.

For my output, I haven't finished executing,  it because it obviously didn't converge

[https://ssl.gstatic.com/docs/doclist/images/icon_10_generic_list.png] ex.in<https://drive.google.com/file/d/1NwyGfrow5xFt5mdMwWGuY-tdSQDiAD53/view?usp=drive_web>

[https://ssl.gstatic.com/docs/doclist/images/icon_10_generic_list.png] ascf.out<https://drive.google.com/file/d/1RB45ffkyIuM8I7ERS0pIu0Tk7ny-xPhB/view?usp=drive_web>

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Imane BEZZAOUI PhD Student
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Laboratory of Industrial Engineering and Seismic Engineering.
National School of Applied Science.
University Mohammed First Oujda, Morocco.
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