[QE-users] Need some comments on my U+V values obtained using self-consistently
Iurii TIMROV
iurii.timrov at epfl.ch
Wed Nov 24 11:41:06 CET 2021
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<http://FO.scf.in> > FO.scf.out
srun /home/kcbhamu/soft/qe67_kg/bin/hp.x < FO.hp.in<http://FO.hp.in> > FO.hp.out
mkdir $DIR1
mv *Hubbard_parameters.dat $DIR1
mv parameters.out $DIR1
cp $DIR1/parameters.out parameters.in<http://parameters.in>
mv *out $DIR1
rm -rf temp/
sed -i 's/Hubbard_V/!Hubbard_V/g' FO.scf.in<http://FO.scf.in>
sed -i 's/!Hubbard_parameters/Hubbard_parameters/g' FO.scf.in<http://FO.scf.in>
srun /home/kcbhamu/soft/qe67_kg/bin/pw.x < FO.scf.in<http://FO.scf.in> > FO.scf.out
srun /home/kcbhamu/soft/qe67_kg/bin/hp.x < FO.hp.in<http://FO.hp.in> > FO.hp.out
mkdir $DIR2
mv *Hubbard_parameters.dat $DIR2
mv parameters.out $DIR2
cp $DIR2/parameters.out parameters.in<http://parameters.in>
mv *out $DIR2
rm -rf temp/
srun /home/kcbhamu/soft/qe67_kg/bin/pw.x < FO.scf.in<http://FO.scf.in> > FO.scf.out
srun /home/kcbhamu/soft/qe67_kg/bin/hp.x < FO.hp.in<http://FO.hp.in> > FO.hp.out
mkdir $DIR3
cp *Hubbard_parameters.dat $DIR3
cp parameters.out $DIR3
cp $DIR3/parameters.out parameters.in<http://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<mailto: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<mailto:kcbhamu85 at gmail.com>
To: users at lists.quantum-espresso.org<mailto: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<http://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<http://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
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu<http://www.max-centre.eu>)
users mailing list users at lists.quantum-espresso.org<mailto:users at 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 at lists.quantum-espresso.org<mailto:users at lists.quantum-espresso.org>
https://lists.quantum-espresso.org/mailman/listinfo/users
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20211124/280991f4/attachment.html>
More information about the users
mailing list