Hello everyone,
I am trying to replicate the U+V calculations for LiMnFePo4 as described in
Timrov, Iurii, Nicola Marzari, and Matteo Cococcioni. "HP--A code for the
calculation of Hubbard parameters using density-functional perturbation
theory." arXiv preprint arXiv:2203.15684 (2022).
<https://arxiv.org/pdf/2203.15684.pdf> The hp files run fine when I run them
one at a time. However, when I try to parallelize over different perturbed
atoms by running them simultaneously as described in section 4.2 I receive
errors and at least one run fails. I have tried it on two different computing
cluster and they both failed, but with different error messages. I’ve included
the input files/errors below. Does anyone know of a way to solve this issue?
Input file 1:
&inputhp
prefix = 'olivine', outdir='outdir/',
nq1 = 1, nq2 = 2, nq3 = 3,
conv_thr_chi = 1.0d-7,
niter_max=250,
dist_thr = 5.D-3
perturb_only_atom(5) = .true.
/
Input file 2:
&inputhp
prefix = 'olivine', outdir='outdir/',
nq1 = 1, nq2 = 2, nq3 = 3,
conv_thr_chi = 1.0d-7,
niter_max=250,
dist_thr = 5.D-3
perturb_only_atom(6) = .true.
/
Errors from computing cluster 1
Error termination. Backtrace:
At line 700 of file buffers.f90 (unit = 20, file = 'outdir/olivine.wfc1')
Fortran runtime error: File cannot be deleted
Error termination. Backtrace:
#0 0x479784 in __buffers_MOD_close_buffer
at /home/jholber/LFP/QE_studies/copy/qe-7.1/PW/src/buffers.f90:700
#1 0x405a27 in hp_close_q_
at /home/jholber/LFP/QE_studies/copy/qe-7.1/HP/src/hp_close_q.f90:28
#2 0x4057c1 in hp_main
at /home/jholber/LFP/QE_studies/copy/qe-7.1/HP/src/hp_main.f90:143
#3 0x404fac in main
at /home/jholber/LFP/QE_studies/copy/qe-7.1/HP/src/hp_main.f90:14
Errors from Computer clusters 2
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine davcio (22):
error writing file
"/home/holber/q-e/HP/examples/LFP/../../tempdir/HP/LFP.dwfc11"
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Thank you,
Jamie Holber
University of Michigan _______________________________________________
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