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@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-boun...@lists.quantum-espresso.org> on behalf of Dr. > K. C. Bhamu <kcbham...@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@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: *kcbham...@gmail.com >> *To: *users@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 >> >> >> >> >> >> _______________________________________________ >> 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 > > _______________________________________________ > 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
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