<html><head><style>p{margin-top:0px;margin-bottom:0px;}</style></head><body><div style="font-size:10pt; font-family:Gulim, sans-serif;"><p>Hello, everyone using quantum-espresso!!!</p><p>I am a graduate school student in South Korea. I faced some problems in hp calculation(linear response method). I read shared documentations in quantum-espresso. But I still don`t know why hp calculation failed in Cygwin64 Terminal environment. And I share my hp script file and input file for better solution. Cygwin64 Terminal is to use my lab supercomputer.</p><p> </p><p>1. hp input file</p><p>==================================================</p><p><span style="font-size: 13.3333px;"> &inputhp</span></p><p><span style="font-size: 13.3333px;"> prefix = 'NiO2',</span></p><p><span style="font-size: 13.3333px;"> outdir = './outdir',</span></p><p><span style="font-size: 13.3333px;"> nq1 = 2, nq2 = 2, nq3 = 1,</span></p><p><span style="font-size: 13.3333px;"> conv_thr_chi = 1.0d-8,</span></p><p><span style="font-size: 13.3333px;"> iverbosity = 2</span></p><p><span style="font-size: 13.3333px;"> /</span></p><div>==================================================</div><div><br></div><div><br></div><div>2. hp.x script for using supercomputer in my lab server</div><div><br></div><div>==================================================</div><div><br></div><div><div><span style="font-size: 13.3333px;">#!/bin/bash</span></div><div><span style="font-size: 13.3333px;"><br></span></div><div><span style="font-size: 13.3333px;">#PBS -l nodes=1:ppn=8</span></div><div><span style="font-size: 13.3333px;">#PBS -N NiO2.hp</span></div><div><span style="font-size: 13.3333px;">#PBS -q workq</span></div><div><span style="font-size: 13.3333px;"><br></span></div><div><span style="font-size: 13.3333px;">#PBS -r n</span></div><div><span style="font-size: 13.3333px;">#PBS -j oe</span></div><div><span style="font-size: 13.3333px;"><br></span></div><div><span style="font-size: 13.3333px;">cd $PBS_O_WORKDIR</span></div><div><span style="font-size: 13.3333px;"><br></span></div><div><span style="font-size: 13.3333px;">MPI_EXEC="/opt/mpi/intel-14.0/openmpi-4.0.3/bin/mpirun"</span></div><div><span style="font-size: 13.3333px;">NPROC=`wc -l < $PBS_NODEFILE`</span></div><div><span style="font-size: 13.3333px;"><br></span></div><div><span style="font-size: 13.3333px;">$MPI_EXEC -machinefile $PBS_NODEFILE -n $NPROC hp.x < NiO2.hp.in > NiO2.hp.out</span></div></div><p><span style="font-size: 10pt;"> </span></p><p><span style="font-size: 10pt;">========================================================================</span></p><p><span style="font-size: 10pt;"> </span></p><p><span style="font-size: 10pt;">3. hp output file</span></p><p><span style="font-size: 10pt;"> </span></p><p><span style="font-size: 10pt;">=======================================================================</span> </p><p><span style="font-size: 10pt;"></span></p><p><span style="font-size: 13.3333px;">8 total processes failed to start</span></p><p><span style="font-size: 13.3333px;">=======================================================================</span></p><p><span style="font-size: 13.3333px;"> </span></p><p><span style="font-size: 13.3333px;">I personally think that it is not a input file problem. But Rather, it is a hp script error or executable error. My Quantum-espresso version 6.4.1.</span></p><p><span style="font-size: 13.3333px;">and I used correct pseudopotentials that are given by quantum espresso pseudopotential. Thank you!!!</span></p></div></body></html><table style='display:none'><tr><td><img src="https://mail.naver.com/readReceipt/notify/?img=iqe5%2B6G5M6d9hAnZW4JcMrE%2FMoiSKqivFx2%2FpA%2BCKxIoFzMdMxv9pAKZMoI0aEIo%2BrkSKAum74lR74l4b4u516YQaXkqpBiqtzwGbX3q7NJ9M6ld%2B6dRpBFmb4kqbrY5WXiN.gif" border="0"/></td></tr></table>