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--></style></head><body lang=EN-US link=blue vlink="#954F72" style='word-wrap:break-word'><div class=WordSection1><p class=MsoNormal><span class=DefaultFontHxMailStyle><span style='font-size:12.0pt'>Hello <o:p></o:p></span></span></p><p class=MsoNormal><span class=DefaultFontHxMailStyle><span style='font-size:12.0pt'><o:p> </o:p></span></span></p><p class=MsoNormal><span class=DefaultFontHxMailStyle><span style='font-size:12.0pt'>The problem is on the supercomputer side. I am not sure that hp.x was already distributed in QE when the 6.4.1 version was released. <o:p></o:p></span></span></p><p class=MsoNormal><span class=DefaultFontHxMailStyle><span style='font-size:12.0pt'>Have you checked that the hp.x executable is in the executable path ? <o:p></o:p></span></span></p><p class=MsoNormal><span class=DefaultFontHxMailStyle><span style='font-size:12.0pt'>Regards – Pietro <o:p></o:p></span></span></p><p class=MsoNormal><span class=DefaultFontHxMailStyle><span style='font-size:12.0pt'><o:p> </o:p></span></span></p><p class=MsoNormal><span class=DefaultFontHxMailStyle><span style='font-size:12.0pt'><o:p> </o:p></span></span></p><p class=MsoNormal>Sent from <a href="https://go.microsoft.com/fwlink/?LinkId=550986">Mail</a> for Windows 10</p><p class=MsoNormal><span class=DefaultFontHxMailStyle><span style='font-size:12.0pt'><o:p> </o:p></span></span></p><div style='mso-element:para-border-div;border:none;border-top:solid #E1E1E1 1.0pt;padding:3.0pt 0in 0in 0in'><p class=MsoNormal style='border:none;padding:0in'><b>From: </b><a href="mailto:manjunhan2@naver.com"><span style='font-family:"Batang",serif'>한현구</span></a><br><b>Sent: </b>Friday, January 15, 2021 4:17 AM<br><b>To: </b><a href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a><br><b>Subject: </b>[QE-users] hp.x error in Cygwin64 Terminal</p></div><p class=MsoNormal><span class=DefaultFontHxMailStyle><span style='font-size:12.0pt'><o:p> </o:p></span></span></p><div><p><span style='font-size:10.0pt;font-family:"Gulim",sans-serif'>Hello, everyone using quantum-espresso!!!<o:p></o:p></span></p><p><span style='font-size:10.0pt;font-family:"Gulim",sans-serif'>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.<o:p></o:p></span></p><p><span style='font-size:10.0pt;font-family:"Gulim",sans-serif'> <o:p></o:p></span></p><p><span style='font-size:10.0pt;font-family:"Gulim",sans-serif'>1. hp input file<o:p></o:p></span></p><p><span style='font-size:10.0pt;font-family:"Gulim",sans-serif'>==================================================<o:p></o:p></span></p><p><span style='font-size:10.0pt;font-family:"Gulim",sans-serif'> &inputhp<o:p></o:p></span></p><p><span style='font-size:10.0pt;font-family:"Gulim",sans-serif'> prefix = 'NiO2',<o:p></o:p></span></p><p><span style='font-size:10.0pt;font-family:"Gulim",sans-serif'> outdir = './outdir',<o:p></o:p></span></p><p><span style='font-size:10.0pt;font-family:"Gulim",sans-serif'> nq1 = 2, nq2 = 2, nq3 = 1,<o:p></o:p></span></p><p><span style='font-size:10.0pt;font-family:"Gulim",sans-serif'> conv_thr_chi = 1.0d-8,<o:p></o:p></span></p><p><span style='font-size:10.0pt;font-family:"Gulim",sans-serif'> iverbosity = 2<o:p></o:p></span></p><p><span style='font-size:10.0pt;font-family:"Gulim",sans-serif'> /<o:p></o:p></span></p><div><p class=MsoNormal><span style='font-size:10.0pt;font-family:"Gulim",sans-serif'>==================================================<o:p></o:p></span></p></div><div><p class=MsoNormal><span style='font-size:10.0pt;font-family:"Gulim",sans-serif'><o:p> </o:p></span></p></div><div><p class=MsoNormal><span style='font-size:10.0pt;font-family:"Gulim",sans-serif'><o:p> </o:p></span></p></div><div><p class=MsoNormal><span style='font-size:10.0pt;font-family:"Gulim",sans-serif'>2. hp.x script for using supercomputer in my lab server<o:p></o:p></span></p></div><div><p class=MsoNormal><span style='font-size:10.0pt;font-family:"Gulim",sans-serif'><o:p> </o:p></span></p></div><div><p class=MsoNormal><span style='font-size:10.0pt;font-family:"Gulim",sans-serif'>==================================================<o:p></o:p></span></p></div><div><p class=MsoNormal><span style='font-size:10.0pt;font-family:"Gulim",sans-serif'><o:p> </o:p></span></p></div><div><div><p class=MsoNormal><span style='font-size:10.0pt;font-family:"Gulim",sans-serif'>#!/bin/bash<o:p></o:p></span></p></div><div><p class=MsoNormal><span style='font-size:10.0pt;font-family:"Gulim",sans-serif'><o:p> </o:p></span></p></div><div><p class=MsoNormal><span style='font-size:10.0pt;font-family:"Gulim",sans-serif'>#PBS -l nodes=1:ppn=8<o:p></o:p></span></p></div><div><p class=MsoNormal><span style='font-size:10.0pt;font-family:"Gulim",sans-serif'>#PBS -N NiO2.hp<o:p></o:p></span></p></div><div><p class=MsoNormal><span style='font-size:10.0pt;font-family:"Gulim",sans-serif'>#PBS -q workq<o:p></o:p></span></p></div><div><p class=MsoNormal><span style='font-size:10.0pt;font-family:"Gulim",sans-serif'><o:p> </o:p></span></p></div><div><p class=MsoNormal><span style='font-size:10.0pt;font-family:"Gulim",sans-serif'>#PBS -r n<o:p></o:p></span></p></div><div><p class=MsoNormal><span style='font-size:10.0pt;font-family:"Gulim",sans-serif'>#PBS -j oe<o:p></o:p></span></p></div><div><p class=MsoNormal><span style='font-size:10.0pt;font-family:"Gulim",sans-serif'><o:p> </o:p></span></p></div><div><p class=MsoNormal><span style='font-size:10.0pt;font-family:"Gulim",sans-serif'>cd $PBS_O_WORKDIR<o:p></o:p></span></p></div><div><p class=MsoNormal><span style='font-size:10.0pt;font-family:"Gulim",sans-serif'><o:p> </o:p></span></p></div><div><p class=MsoNormal><span style='font-size:10.0pt;font-family:"Gulim",sans-serif'>MPI_EXEC="/opt/mpi/intel-14.0/openmpi-4.0.3/bin/mpirun"<o:p></o:p></span></p></div><div><p class=MsoNormal><span style='font-size:10.0pt;font-family:"Gulim",sans-serif'>NPROC=`wc -l < $PBS_NODEFILE`<o:p></o:p></span></p></div><div><p class=MsoNormal><span style='font-size:10.0pt;font-family:"Gulim",sans-serif'><o:p> </o:p></span></p></div><div><p class=MsoNormal><span style='font-size:10.0pt;font-family:"Gulim",sans-serif'>$MPI_EXEC -machinefile $PBS_NODEFILE -n $NPROC hp.x < NiO2.hp.in > NiO2.hp.out<o:p></o:p></span></p></div></div><p><span style='font-size:10.0pt;font-family:"Gulim",sans-serif'> <o:p></o:p></span></p><p><span style='font-size:10.0pt;font-family:"Gulim",sans-serif'>========================================================================<o:p></o:p></span></p><p><span style='font-size:10.0pt;font-family:"Gulim",sans-serif'> <o:p></o:p></span></p><p><span style='font-size:10.0pt;font-family:"Gulim",sans-serif'>3. hp output file<o:p></o:p></span></p><p><span style='font-size:10.0pt;font-family:"Gulim",sans-serif'> <o:p></o:p></span></p><p><span style='font-size:10.0pt;font-family:"Gulim",sans-serif'>======================================================================= <o:p></o:p></span></p><p><span style='font-size:10.0pt;font-family:"Gulim",sans-serif'>8 total processes failed to start<o:p></o:p></span></p><p><span style='font-size:10.0pt;font-family:"Gulim",sans-serif'>=======================================================================<o:p></o:p></span></p><p><span style='font-size:10.0pt;font-family:"Gulim",sans-serif'> <o:p></o:p></span></p><p><span style='font-size:10.0pt;font-family:"Gulim",sans-serif'>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.<o:p></o:p></span></p><p><span style='font-size:10.0pt;font-family:"Gulim",sans-serif'>and I used correct pseudopotentials that are given by quantum espresso pseudopotential. Thank you!!!<o:p></o:p></span></p></div><table class=MsoNormalTable border=0 cellpadding=0><tr><td style='padding:.75pt .75pt .75pt .75pt'><p class=MsoNormal><span style='display:none'><!--[if gte vml 1]><v:shapetype id="_x0000_t75" coordsize="21600,21600" o:spt="75" o:preferrelative="t" path="m@4@5l@4@11@9@11@9@5xe" filled="f" stroked="f">
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