<html><head><meta http-equiv="Content-Type" content="text/html; charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><div class="">Hello everyone,</div><div class=""><br class=""></div><div class="">I am trying to replicate the U+V calculations for LiMnFePo4 as described in <a href="https://arxiv.org/pdf/2203.15684.pdf" class=""><span class="" style="color: rgb(34, 34, 34); font-family: Arial, sans-serif; font-size: 13px; font-variant-ligatures: normal; orphans: 2; widows: 2; background-color: rgb(255, 255, 255); text-decoration-thickness: initial;">Timrov, Iurii, Nicola Marzari, and Matteo Cococcioni. "HP--A code for the calculation of Hubbard parameters using density-functional perturbation theory." </span><i class="" style="color: rgb(34, 34, 34); font-family: Arial, sans-serif; font-size: 13px; font-variant-ligatures: normal; orphans: 2; widows: 2; background-color: rgb(255, 255, 255); text-decoration-thickness: initial;">arXiv preprint arXiv:2203.15684</i><span class="" style="color: rgb(34, 34, 34); font-family: Arial, sans-serif; font-size: 13px; font-variant-ligatures: normal; orphans: 2; widows: 2; background-color: rgb(255, 255, 255); text-decoration-thickness: initial;"> (2022).</span></a> 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?</div><div class=""><br class=""></div><div class=""><div class="">Input file 1:</div><div class=""><div class="">&inputhp</div><div class=""> prefix = 'olivine', outdir='outdir/',</div><div class=""> nq1 = 1, nq2 = 2, nq3 = 3,</div><div class=""> conv_thr_chi = 1.0d-7,</div><div class=""> niter_max=250,</div><div class=""> dist_thr = 5.D-3</div><div class=""> perturb_only_atom(5) = .true.</div><div class="">/</div></div></div><div class=""><br class=""></div><div class="">Input file 2:</div><div class=""><div class="">&inputhp</div><div class=""> prefix = 'olivine', outdir='outdir/',</div><div class=""> nq1 = 1, nq2 = 2, nq3 = 3,</div><div class=""> conv_thr_chi = 1.0d-7,</div><div class=""> niter_max=250,</div><div class=""> dist_thr = 5.D-3</div><div class=""> perturb_only_atom(6) = .true.</div><div class="">/</div><div class=""><br class=""></div></div><div class="">Errors from computing cluster 1</div><div class=""><br class=""></div><div class="">Error termination. Backtrace:</div><div class="">At line 700 of file buffers.f90 (unit = 20, file = 'outdir/olivine.wfc1')</div><div class="">Fortran runtime error: File cannot be deleted</div><div class=""><br class=""></div><div class="">Error termination. Backtrace:</div><div class="">#0 0x479784 in __buffers_MOD_close_buffer</div><div class=""><span class="Apple-tab-span" style="white-space: pre;"> </span>at /home/jholber/LFP/QE_studies/copy/qe-7.1/PW/src/buffers.f90:700</div><div class="">#1 0x405a27 in hp_close_q_</div><div class=""><span class="Apple-tab-span" style="white-space: pre;"> </span>at /home/jholber/LFP/QE_studies/copy/qe-7.1/HP/src/hp_close_q.f90:28</div><div class="">#2 0x4057c1 in hp_main</div><div class=""><span class="Apple-tab-span" style="white-space: pre;"> </span>at /home/jholber/LFP/QE_studies/copy/qe-7.1/HP/src/hp_main.f90:143</div><div class="">#3 0x404fac in main</div><div class=""><span class="Apple-tab-span" style="white-space: pre;"> </span>at /home/jholber/LFP/QE_studies/copy/qe-7.1/HP/src/hp_main.f90:14</div><div class=""><br class=""></div><div class="">Errors from Computer clusters 2</div><div class=""><br class=""></div><div class=""><pre class="" style="font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; overflow-wrap: break-word; white-space: pre-wrap;"><pre class="" style="font-variant-ligatures: normal; text-decoration-thickness: initial; overflow-wrap: break-word; white-space: pre-wrap;"> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine davcio (22):
error writing file "/home/holber/q-e/HP/examples/LFP/../../tempdir/HP/LFP.dwfc11"
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</pre><div class=""><br class=""></div></pre></div><div class=""><br class=""></div><div class="">Thank you,</div><div class="">Jamie Holber</div><div class="">University of Michigan </div></body></html>