[QE-users] Need some comments on my U+V values obtained using self-consistently
Dr. K. C. Bhamu
kcbhamu85 at gmail.com
Wed Nov 24 11:56:29 CET 2021
Thank you so much Dr. Lurii.
It helped me a lot.
Regards
Bhamu
On Wed, Nov 24, 2021 at 4:11 PM Iurii TIMROV via users <
users at lists.quantum-espresso.org> wrote:
> Dear Bhamu,
>
>
> Just for reference, the protocol/workflow for a self-consistent
> calculation of Hubbard parameters is shown in Fig. 1 of Phys. Rev. B103,
> 045141 (2021).
>
>
> > I performed only relaxed calculations in each step without updating the
> ionic positions for the next step.
>
>
> calculation = 'relax' means that you optimize atomic positions while the
> lattice parameters are not changed. In our protocol in Fig. 1 by
> "structural optimization" we mean actually vc-relax, i.e. we optimize both
> the atomic positions AND lattice parameters.
>
>
> > Do you think, I have followed a correct approach to get
> the converged U+V value?
>
>
> It seems yes accept for the fact that you did 'relax' instead of
> 'vc-relax'.
>
>
> > Do you think, the value I obtained for U+V is a converged value?
>
>
> It depends what accuracy for Hubbard parameters you need. In your case you
> have 5.0651-5.0513=0.0138, which means that your U values are converged
> with the accuracy of ~0.01 eV which is more than enough for the majority of
> applications. But I recommend to perform 'vc-relax' between HP
> calculations.
>
> 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:* users <users-bounces at lists.quantum-espresso.org> on behalf of Dr.
> K. C. Bhamu <kcbhamu85 at gmail.com>
> *Sent:* Wednesday, November 24, 2021 10:06:49 AM
> *To:* Quantum ESPRESSO users Forum
> *Subject:* Re: [QE-users] Need some comments on my U+V values obtained
> using self-consistently
>
> Hii Niharika,
> I did not do vc-relax in between all steps except.
> I performed only relaxed calculations in each step without updating the
> ionic positions for the next step.
>
> Here is my script, I used for the automation:
>
> DIR1=dir1
> DIR2=dir2
> DIR3=dir3
> srun /home/kcbhamu/soft/qe67_kg/bin/pw.x < FO.scf.in > FO.scf.out
> srun /home/kcbhamu/soft/qe67_kg/bin/hp.x < FO.hp.in > FO.hp.out
>
>
> mkdir $DIR1
> mv *Hubbard_parameters.dat $DIR1
> mv parameters.out $DIR1
> cp $DIR1/parameters.out parameters.in
> mv *out $DIR1
> rm -rf temp/
>
> sed -i 's/Hubbard_V/!Hubbard_V/g' FO.scf.in
> sed -i 's/!Hubbard_parameters/Hubbard_parameters/g' FO.scf.in
>
> srun /home/kcbhamu/soft/qe67_kg/bin/pw.x < FO.scf.in > FO.scf.out
> srun /home/kcbhamu/soft/qe67_kg/bin/hp.x < FO.hp.in > FO.hp.out
>
> mkdir $DIR2
> mv *Hubbard_parameters.dat $DIR2
> mv parameters.out $DIR2
> cp $DIR2/parameters.out parameters.in
> mv *out $DIR2
> rm -rf temp/
>
> srun /home/kcbhamu/soft/qe67_kg/bin/pw.x < FO.scf.in > FO.scf.out
> srun /home/kcbhamu/soft/qe67_kg/bin/hp.x < FO.hp.in > FO.hp.out
>
> mkdir $DIR3
> cp *Hubbard_parameters.dat $DIR3
> cp parameters.out $DIR3
> cp $DIR3/parameters.out parameters.in
> cp *out $DIR3
> rm -rf temp/
>
> Regards
> Bhamu
>
>
> On Wed, Nov 24, 2021 at 2:23 PM Niharika Joshi via users <
> users at lists.quantum-espresso.org> wrote:
>
>> Dear Bhamu sir,
>> I have never done convergence for U+V.
>> However I have done convergence of U and I did it in the similar fashion
>> as you have described.
>> Only one check...when you said that you did a fresh calculation with
>> Hubbard_parameters='file' ,
>> you meant you again performed vc-relax and then an scf, right?
>>
>> Best regards,
>> Niharika
>>
>> ------------------------------
>> *From: *kcbhamu85 at gmail.com
>> *To: *users at lists.quantum-espresso.org
>> *Sent: *Wednesday, November 24, 2021 1:02:31 PM
>> *Subject: *[QE-users] Need some comments on my U+V values obtained
>> using self-consistently
>>
>> Dear Dr. Lurii,
>> I could manage the HP code to obtain U+V value for my system.
>> Could you please comment on my approach and value obtained as mentioned
>> below?
>>
>>
>> 1. vc-relax with PBE (with all converged parameters of the input file,
>> like ecut, k-points...).
>> 2.(i): Using optimized geometry of step-1
>>
>> calculation = 'relax' ; nspin=2
>> starting_magnetization(1) = 0.8; starting_magnetization(2) = -0.8
>> ; starting_magnetization(3) = 0.0
>> lda_plus_u = .true., ; lda_plus_u_kind = 2, ; U_projection_type =
>> 'ortho-atomic',
>> Hubbard_V(1,1,1) = 1.d-8; Hubbard_V(2,2,1) = 1.d-8 ;
>> Hubbard_V(3,3,1) = 1.d-8
>> ! Hubbard_parameters = 'file'
>>
>> *head pwscf.Hubbard_parameters.dat*
>> site n. type label spin new_type new_label Hubbard U (eV)
>> 1 1 Fe1 1 1 Fe1 4.6800
>> 2 1 Fe1 1 1 Fe1 4.6800
>> 3 1 Fe1 1 1 Fe1 4.6800
>> 4 1 Fe1 1 1 Fe1 4.6795
>>
>> *grep '1 1' parameters.out*
>> dir1/parameters.out: 1 1 4.6800
>>
>> 2.(ii) In a fresh directory with parameters.in of previous step.
>> kept all the parameters as such except
>> ! Hubbard_V(1,1,1) = 1.d-8; ! Hubbard_V(2,2,1) = 1.d-8 ; !
>> Hubbard_V(3,3,1) = 1.d-8
>> Hubbard_parameters = 'file'
>>
>> *head pwscf.Hubbard_parameters.dat*
>> site n. type label spin new_type new_label Hubbard U (eV)
>> 1 1 Fe1 1 1 Fe1 5.0513
>> 2 1 Fe1 1 1 Fe1 5.0513
>> 3 1 Fe1 1 1 Fe1 5.0513
>> 4 1 Fe1 1 1 Fe1 5.0514
>> *grep '1 1' parameters.out*
>> parameters.out: 1 1 5.0513
>>
>> 2.(iii) In a fresh directory with parameters.in of previous step.
>> kept all the parameters as such except
>> ! Hubbard_V(1,1,1) = 1.d-8; ! Hubbard_V(2,2,1) = 1.d-8 ; !
>> Hubbard_V(3,3,1) = 1.d-8
>> Hubbard_parameters = 'file'
>> *head pwscf.Hubbard_parameters.dat*
>> site n. type label spin new_type new_label Hubbard U (eV)
>> 1 1 Fe1 1 1 Fe1 5.0651
>> 2 1 Fe1 1 1 Fe1 5.0651
>> 3 1 Fe1 1 1 Fe1 5.0651
>> 4 1 Fe1 1 1 Fe1 5.0651
>>
>> *grep '1 1' parameters.out*
>> parameters.out: 1 1 5.0651
>>
>>
>>
>> 1. Do you think, I have followed a correct approach to get
>> the converged U+V value?
>> 2. Do you think, the value I obtained for U+V is a converged value?
>>
>>
>> I am looking forward to hearing from you.
>>
>> Regards
>> Bhamu
>>
>>
>>
>>
>>
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>>
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>
> _______________________________________________
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