[QE-users] SCf convergence for antiferromagnetic insulator

[Diship Srivastava]

 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 <iurii.timrov at 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 <users-bounces at lists.quantum-espresso.org> on behalf of
> Diship Srivastava <dishipsrivastava at gmail.com>
> *Sent:* Wednesday, December 2, 2020 11:56:27 AM
> *To:* users at 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
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-- 
Diship Srivastava
JRF
Department of Chemistry
IIT(ISM) - Dhanbad
India
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