Try to use the Quantum ESPRESSO input generator:
https://www.materialscloud.org/work/tools/qeinputgenerator
In your input you have:
occupations = "fixed"
smearing = "gaussian"
You need to decide what do you want: either use smearing
(occupations="smearing" and specify the smearing type ("smearing" keyword) and
the value of the broadening ("degauss" keyword)) or use fixed occupations
(occupations = "fixed").
You can try to use mixing_mode='local-TF'.
You have: estimated scf accuracy < 0.05813498 Ry after 100 iterations.
This is very far from the "good" convergence (say ~10^{-10} Ry), so likely
there is something wrong with your structure and/or the magnetization that you
impose. Check carefully these things. Also you can try to converge the
structure without the Hubbard U correction.
Greetings,
Iurii
--
Dr. Iurii TIMROV
Postdoctoral Researcher
STI - IMX - THEOS and NCCR - MARVEL
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334
________________________________
From: users <[email protected]> on behalf of Diship
Srivastava <[email protected]>
Sent: Wednesday, December 2, 2020 12:29:38 PM
To: Quantum ESPRESSO users Forum
Subject: Re: [QE-users] SCf convergence for antiferromagnetic insulator
[https://drive-thirdparty.googleusercontent.com/16/type/application/vnd.google-apps.folder]
quantum_espresso<https://drive.google.com/drive/folders/1qqa1dXQaPi20Osve8sXGFjo7RNcn_3HS>
Thanks for prompt reply.
Please find my input and output file in google drive attachment.
On Wed, 2 Dec 2020 at 16:43, Iurii TIMROV
<[email protected]<mailto:[email protected]>> wrote:
Dear Diship Srivastava,
> My questions is this : Can I use first two steps of above mentioned
> example with previously calculated hubbard parameter values inserted
> to calculate scf energy ie first calculate scf energy with occupation
> = smearing (ie fake magnetic metal) and .then use occupations = fixed
> and total magnetization = 0 along with the wavefunctions and the
> potential obtained in the previous step to get the scf energy.
> Any other suggestions will also be most helpful.
Yes, you can. If you continue doing this loop (two PWscf calculations +
recompute Hubbard parameters using DFPT) you will obtain self-consistent
Hubbard parameters: https://arxiv.org/abs/2011.03271
> ...my system failed to converge
If you share your input and output files via the Google Drive, we can have a
look what is wrong and try to fix this.
Greetings,
Iurii
--
Dr. Iurii TIMROV
Postdoctoral Researcher
STI - IMX - THEOS and NCCR - MARVEL
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334
________________________________
From: users
<[email protected]<mailto:[email protected]>>
on behalf of Diship Srivastava
<[email protected]<mailto:[email protected]>>
Sent: Wednesday, December 2, 2020 11:56:27 AM
To: [email protected]<mailto:[email protected]>
Subject: [QE-users] SCf convergence for antiferromagnetic insulator
Hi,
I had previously used procedure used in
https://gitlab.com/QEF/q-e/-/tree/3ec392ecee8a83958789d31be5737adac07974ba/HP/examples/example02
to calculate hubbard parameter for my antiferromagnetic insulator
system which matches with previously reported values. The scf
calculation with occupations = fixed and total magnetization = 0 (as
suggested in
https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm1129) my system
failed to converge. I tried usual methods like changing mixing beta
values etc but it also failed.
My questions is this : Can I use first two steps of above mentioned
example with previously calculated hubbard parameter values inserted
to calculate scf energy ie first calculate scf energy with occupation
= smearing (ie fake magnetic metal) and .then use occupations = fixed
and total magnetization = 0 along with the wavefunctions and the
potential obtained in the previous step to get the scf energy.
Any other suggestions will also be most helpful.
--
Diship Srivastava
JRF
Department of Chemistry
IIT(ISM) - Dhanbad
India
_______________________________________________
Quantum ESPRESSO is supported by MaX
(www.max-centre.eu<http://www.max-centre.eu>)
users mailing list
[email protected]<mailto:[email protected]>
https://lists.quantum-espresso.org/mailman/listinfo/users
_______________________________________________
Quantum ESPRESSO is supported by MaX
(www.max-centre.eu<http://www.max-centre.eu>)
users mailing list
[email protected]<mailto:[email protected]>
https://lists.quantum-espresso.org/mailman/listinfo/users
--
Diship Srivastava
JRF
Department of Chemistry
IIT(ISM) - Dhanbad
India
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
