[QE-users] Problem with memory in pw2wannier90.x

[Ireneusz Buganski]

Dear Quantum Espresso users,

I am trying to wannierize the electronic structure of ZnMgHf. The structure is large, contains 174 atoms and I calculate 1400 spins unpolarized bands. I carry out calculations using computational cluster. The problem is when I try to use pw2wannier90.x. I receive the message that my calculations are terminated and in joberr file it is stated that the system is out of memory. I even tried 64 nodes with 180 Gb of RAM each and still receive this message. Is there a proper way to make calculations on a cluster with pw2wannier90.x? I run the file with the instruction: mpirun -np 3072 pw2wannier90.x -in pw2wan_ZnMgHf_m1.in > pw2wan_ZnMgHf_m1.out, where pw2wan_ZnMgHf_m1.in is the input file Details of slurm comends are in run_qe_wannier.sh file. I had no problems with scf, nscf calculations and never needed that high number of nodes. I usually use just 4 nodes for this system and the memeory amount is enough.

I include the .win and pw2wannier input files and run file for cluster.Also, output files are included.
I used Quantum espresso 6.7 and wannier90 3.1.0


Would appreciate any help.

Best regards,
Ireneusz Buganski
AGH University of Science and Technology, Krakow, Poland


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