Dear Bhamu,
The correct first name is Iurii, not Lurii. Thanks! Greetings, 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 <[email protected]> on behalf of Dr. K. C. Bhamu <[email protected]> Sent: Wednesday, November 24, 2021 11:56:29 AM To: Quantum ESPRESSO users Forum Subject: Re: [QE-users] Need some comments on my U+V values obtained using self-consistently 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 <[email protected]<mailto:[email protected]>> 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 <[email protected]<mailto:[email protected]>> on behalf of Dr. K. C. Bhamu <[email protected]<mailto:[email protected]>> 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 <[email protected]<mailto:[email protected]>> 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: [email protected]<mailto:[email protected]> To: [email protected]<mailto:[email protected]> 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 [email protected]<mailto:[email protected]> 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 [email protected]<mailto:[email protected]> 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 [email protected]<mailto:[email protected]> https://lists.quantum-espresso.org/mailman/listinfo/users
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