[QE-users] Hubbard parameter calculation with HP module

[Anton Gavrikov]

Dear colleagues,



I have one question regarding the Hubbard parameter calculation with HP
module of Quantum Espresso_6.6. I have successfully calculated the
parameter U for the Ta atom in the KTaO3 crystal using the Monkhorst-Pack
k-mesh 4x4x4 both in the scf-input and hp-input. However, when using a
denser k- mesh
6x6x6 with 20 k-points in the IBZ, I encountered an error in running
without any diagnostics.



At the same time, before stopping the code hp.x has created 13 files out 20
with the extension *.dat , the last of which is the file
KTaO3_Uscf_Ta.dns.pert_1.q_13.dat and when using a k-mesh 8x8x8 with 35
k-points in the IBZ - 7 files out of 35, the last of which is the file
KTaO3_Uscf_Ta.dns.pert_1.q_7.dat respectively.



The initial assumption that the tasks 6x6x6 and 8x8x8 did not have enough
RAM or disk memory is hardly true, since the volumes of RAM and disk memory
available for the tasks were 2 Terabytes and 300 Gigabytes respectively. It
remains to assume that the reason for stopping the tasks is an error caused
perhaps by the limitation of the dimensions of some used arrays. I hope
that Dr. Iurii Timrov may know the answer to this question. I attach 2
input files and 1 output file.



 I would be grateful for any help or advice.

Thank you in advance



Anton Gavrikov,

Researher,

Physical Department,

Saint-Petersburg University,

Russian Federation
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