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