Re: [QE-users] SCf convergence for antiferromagnetic insulator
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 on behalf of Diship
Srivastava
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
mailto:iurii.tim...@epfl.ch>> 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
mailto:users-boun...@lists.quantum-espresso.org>>
on behalf of Diship Srivastava
mailto:dishipsrivast...@gmail.com>>
Sent: Wednesday, December 2, 2020 11:56:27 AM
To: users@lists.quantum-espresso.org<mailto:users@lists.quantum-espresso.org>
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
users@lists.quantum-espresso.org<mailto:users@lists.quantum-espresso.org>
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
users@lists.quantum-espresso.org<mailto:users@lists.quantum-espresso.org>
https://lists.quantum-espresso.org/mailman/listinfo/users
--
Diship Srivastava
JRF
Department of Chemistry
IIT(ISM) - Dhanbad
India
_
Re: [QE-users] SCf convergence for antiferromagnetic insulator
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 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 on behalf of > Diship Srivastava > *Sent:* Wednesday, December 2, 2020 11:56:27 AM > *To:* users@lists.quantum-espresso.org > *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) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users > ___ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list users@lists.quantum-espresso.org > 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 users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
Re: [QE-users] SCf convergence for antiferromagnetic insulator
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 on behalf of Diship Srivastava Sent: Wednesday, December 2, 2020 11:56:27 AM To: users@lists.quantum-espresso.org 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 users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
[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) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
[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. For scf calculation of 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. Will it affect the results. I am attaching input files for both steps. Any other suggestions will also be most helpful. -- Diship Srivastava JRF Department of Chemistry IIT(ISM) - Dhanbad India scf2.in Description: Binary data scf1.in Description: Binary data ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
