[QE-users] Possibly too few bands at point 2 message in DFT+U+V calculation

Dear Dr. Timrov, I have set verbosity = high in QE input file without specifying nbnd. In the HP output file, I am getting below two messages: - Possibly too few bands at point2 If this is really related to QE input file then why I do not see any such message in QE output file? Should we

[QE-users] Phonon calculations

Dear Sir or Madam, I am trying to run phonon calculations necessary for determining superconducting transition temperature. I am getting error "%% Error in routine phq_readin (1): reading xq %

Re: [QE-users] Query for skip_type and equiv_type for DFT+U+V

Thank you so much Dr. Timrov Regards Bhamu On Wed, Nov 24, 2021 at 8:11 PM Iurii TIMROV via users < users@lists.quantum-espresso.org> wrote: > Ok, so you have this: > > > atom1 Tr[ns(na)]= 6.2349321 -> Fe1 > atom2 Tr[ns(na)]= 6.2349321 -> Fe1 > atom3 Tr[ns(na)]= 6.2349321

Re: [QE-users] Query for skip_type and equiv_type for DFT+U+V

Ok, so you have this: atom1 Tr[ns(na)]= 6.2349321 -> Fe1 atom2 Tr[ns(na)]= 6.2349321 -> Fe1 atom3 Tr[ns(na)]= 6.2349321 -> Fe1 atom4 Tr[ns(na)]= 6.2348428 -> Fe1 atom5 Tr[ns(na)]= 6.1942515 -> Fe2 atom6 Tr[ns(na)]= 6.1942515 -> Fe2 Just use find_a

Re: [QE-users] Query for skip_type and equiv_type for DFT+U+V

Thanks Iurii, I find that "find_atpert" is by default set at 1. With the setting mention in my previous mail, I got the below error: Error in routine hp_find_inequiv_sites (1): skip_type must not be setup from the input when find_atpert=1. For magnetite structure (Fe3O4), Fe has two states:

Re: [QE-users] Query for skip_type and equiv_type for DFT+U+V

Dear K C Bhamu, If you use find_atpert = 1 then the HP code will determine automatically which atoms must be perturbed. In this case the HP code checks the traces of occupation matrices (Tr[ns(na)] in the output file of pw.x) and then decides what atoms must be perturbed. If e.g. you have Fe a

[QE-users] Query for skip_type and equiv_type for DFT+U+V

Dear Dr. Iurii (😊), The ATOMIC_POSITIONS cart of my structure (ferrimagnetic system with ntyp = 3 ) is ATOMIC_POSITIONS (crystal) Fe1 0.00 -0.00 -0.00 (four times) Fe2 0.37499937210.37499933490.3750019210 (two times) O

Re: [QE-users] PP calculations do not produce 3D xsf format

On Wed, 2021-11-24 at 18:51 +0800, Jibiao Li wrote: > Dear All > > Here I am reporting a small bug in PP calculations using the > following parameters > plot_num = 0, >iflag = 3 , >output_format = 3 , output_format = 3 can be exceedingly

Re: [QE-users] Need some comments on my U+V values obtained using self-consistently

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

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 < 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

[QE-users] PP calculations do not produce 3D xsf format

Dear All Here I am reporting a small bug in PP calculations using the following parameters     plot_num = 0,    iflag = 3 ,    output_format = 3 , I am sure that 3D xcrysden format with user a specified region does not work. My calculations

Re: [QE-users] Need some comments on my U+V values obtained using self-consistently

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 = 'r

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.s

Re: [QE-users] Need some comments on my U+V values obtained using self-consistently

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 th