<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 dir="auto" class="">Hello</div><div dir="auto" class=""><br class=""></div><div dir="auto" class="">I’m trying to perform phonon calculation dispersion on MOSSE (janus).</div><div dir="auto" class="">VC relax and SCF ran fine. when I tried running the next step which is the Ph.x ask to get the dynamical matrices I kept getting error below although I tried changing many things. anyone who knows and or have seen this can you please help I appreciate it</div><div dir="auto" class="">Thanks</div><div dir="auto" class="">Marx</div><div dir="auto" class="">Physics PhD Student at RPI.</div><div dir="auto" class=""><br class=""></div><div dir="auto" class="">Error:</div><div dir="auto" class=""><div style="margin: 0px; font-stretch: normal; font-size: 16px; line-height: normal; font-family: "Andale Mono"; color: rgb(47, 255, 18); background-color: rgba(0, 0, 0, 0.9);" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</span></div><div style="margin: 0px; font-stretch: normal; font-size: 16px; line-height: normal; font-family: "Andale Mono"; color: rgb(47, 255, 18); background-color: rgba(0, 0, 0, 0.9);" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> Error in routine davcio (10):</span></div><div style="margin: 0px; font-stretch: normal; font-size: 16px; line-height: normal; font-family: "Andale Mono"; color: rgb(47, 255, 18); background-color: rgba(0, 0, 0, 0.9);" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> error while writing from file "/pylon5/mr5phsp/aklm/mos2/outdir/mosse.wfc19"</span></div><div style="margin: 0px; font-stretch: normal; font-size: 16px; line-height: normal; font-family: "Andale Mono"; color: rgb(47, 255, 18); background-color: rgba(0, 0, 0, 0.9);" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</span></div><div style="margin: 0px; font-stretch: normal; font-size: 16px; line-height: normal; font-family: "Andale Mono"; color: rgb(47, 255, 18); background-color: rgba(0, 0, 0, 0.9); min-height: 18px;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""></span><br class=""></div><div style="margin: 0px; font-stretch: normal; font-size: 16px; line-height: normal; font-family: "Andale Mono"; color: rgb(47, 255, 18); background-color: rgba(0, 0, 0, 0.9);" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> stopping ...</span></div><div style="margin: 0px; font-stretch: normal; font-size: 16px; line-height: normal; font-family: "Andale Mono"; color: rgb(47, 255, 18); background-color: rgba(0, 0, 0, 0.9); min-height: 18px;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""></span><br class=""></div></div><div dir="auto" class="">Input file:</div><div dir="auto" class=""> <span style="color: rgb(47, 255, 18); font-family: "Andale Mono"; font-size: 16px; background-color: rgba(0, 0, 0, 0.9);" class="">&inputph</span></div><div style="margin: 0px; font-stretch: normal; font-size: 16px; line-height: normal; font-family: "Andale Mono"; color: rgb(47, 255, 18); background-color: rgba(0, 0, 0, 0.9);" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">recover = .true.</span></div><div style="margin: 0px; font-stretch: normal; font-size: 16px; line-height: normal; font-family: "Andale Mono"; color: rgb(47, 255, 18); background-color: rgba(0, 0, 0, 0.9);" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">prefix='mosse', ! must be the same than scf calculation</span></div><div style="margin: 0px; font-stretch: normal; font-size: 16px; line-height: normal; font-family: "Andale Mono"; color: rgb(47, 255, 18); background-color: rgba(0, 0, 0, 0.9);" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">outdir='./outdir',</span></div><div style="margin: 0px; font-stretch: normal; font-size: 16px; line-height: normal; font-family: "Andale Mono"; color: rgb(47, 255, 18); background-color: rgba(0, 0, 0, 0.9);" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">ldisp=.true. ! when true the calculation is on a grid</span></div><div style="margin: 0px; font-stretch: normal; font-size: 16px; line-height: normal; font-family: "Andale Mono"; color: rgb(47, 255, 18); background-color: rgba(0, 0, 0, 0.9);" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">nq1=6, ! uniform q-point grid along x</span></div><div style="margin: 0px; font-stretch: normal; font-size: 16px; line-height: normal; font-family: "Andale Mono"; color: rgb(47, 255, 18); background-color: rgba(0, 0, 0, 0.9);" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">nq2=6, ! uniform q-point grid along y</span></div><div style="margin: 0px; font-stretch: normal; font-size: 16px; line-height: normal; font-family: "Andale Mono"; color: rgb(47, 255, 18); background-color: rgba(0, 0, 0, 0.9);" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">nq3=1, ! uniform q-point grid along z</span></div><div style="margin: 0px; font-stretch: normal; font-size: 16px; line-height: normal; font-family: "Andale Mono"; color: rgb(47, 255, 18); background-color: rgba(0, 0, 0, 0.9);" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">tr2_ph=1.0d-19, ! the threshold</span></div><div style="margin: 0px; font-stretch: normal; font-size: 16px; line-height: normal; font-family: "Andale Mono"; color: rgb(47, 255, 18); background-color: rgba(0, 0, 0, 0.9);" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">fildyn='mosse.dyn', ! name of output file</span></div><div style="margin: 0px; font-stretch: normal; font-size: 16px; line-height: normal; font-family: "Andale Mono"; color: rgb(47, 255, 18); background-color: rgba(0, 0, 0, 0.9);" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">/</span></div><div class=""><span style="font-variant-ligatures: no-common-ligatures" class=""><br class=""></span></div><div class=""><span style="font-variant-ligatures: no-common-ligatures" class="">Run File:</span></div><div class=""><span style="font-variant-ligatures: no-common-ligatures" class=""><br class=""></span></div><div class=""><span style="font-variant-ligatures: no-common-ligatures" class=""><div style="margin: 0px; font-stretch: normal; font-size: 16px; line-height: normal; font-family: "Andale Mono"; color: rgb(64, 11, 217); background-color: rgba(0, 0, 0, 0.9);" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">#!/bin/bash</span></div><div style="margin: 0px; font-stretch: normal; font-size: 16px; line-height: normal; font-family: "Andale Mono"; color: rgb(64, 11, 217); background-color: rgba(0, 0, 0, 0.9);" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">#SBATCH -p RM</span></div><div style="margin: 0px; font-stretch: normal; font-size: 16px; line-height: normal; font-family: "Andale Mono"; color: rgb(64, 11, 217); background-color: rgba(0, 0, 0, 0.9);" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">#SBATCH -J mosse</span></div><div style="margin: 0px; font-stretch: normal; font-size: 16px; line-height: normal; font-family: "Andale Mono"; color: rgb(64, 11, 217); background-color: rgba(0, 0, 0, 0.9);" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">#SBATCH -N 1</span></div><div style="margin: 0px; font-stretch: normal; font-size: 16px; line-height: normal; font-family: "Andale Mono"; color: rgb(64, 11, 217); background-color: rgba(0, 0, 0, 0.9);" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">#SBATCH --ntasks-per-node=28</span></div><div style="margin: 0px; font-stretch: normal; font-size: 16px; line-height: normal; font-family: "Andale Mono"; color: rgb(64, 11, 217); background-color: rgba(0, 0, 0, 0.9);" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">#SBATCH -t 24:00:00</span></div><div style="margin: 0px; font-stretch: normal; font-size: 16px; line-height: normal; font-family: "Andale Mono"; color: rgb(64, 11, 217); background-color: rgba(0, 0, 0, 0.9);" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">#SBATCH -e std_err.txt</span></div><div style="margin: 0px; font-stretch: normal; font-size: 16px; line-height: normal; font-family: "Andale Mono"; color: rgb(64, 11, 217); background-color: rgba(0, 0, 0, 0.9);" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">#SBATCH --export=ALL</span></div><div style="margin: 0px; font-stretch: normal; font-size: 16px; line-height: normal; font-family: "Andale Mono"; color: rgb(64, 11, 217); background-color: rgba(0, 0, 0, 0.9);" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">#SBATCH -A mr5phsp</span></div><div style="margin: 0px; font-stretch: normal; font-size: 16px; line-height: normal; font-family: "Andale Mono"; color: rgb(47, 255, 18); background-color: rgba(0, 0, 0, 0.9); min-height: 18px;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""></span><br class=""></div><div style="margin: 0px; font-stretch: normal; font-size: 16px; line-height: normal; font-family: "Andale Mono"; color: rgb(47, 255, 18); background-color: rgba(0, 0, 0, 0.9);" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">cd $SLURM_SUBMIT_DIR</span></div><div style="margin: 0px; font-stretch: normal; font-size: 16px; line-height: normal; font-family: "Andale Mono"; color: rgb(47, 255, 18); background-color: rgba(0, 0, 0, 0.9); min-height: 18px;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""></span><br class=""></div><div style="margin: 0px; font-stretch: normal; font-size: 16px; line-height: normal; font-family: "Andale Mono"; color: rgb(47, 255, 18); background-color: rgba(0, 0, 0, 0.9);" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">module load QuantumEspresso</span><span style="font-variant-ligatures: no-common-ligatures; color: #c1651c" class="">/</span><span style="font-variant-ligatures: no-common-ligatures; color: #b42419" class="">6.4</span><span style="font-variant-ligatures: no-common-ligatures" class="">.</span><span style="font-variant-ligatures: no-common-ligatures; color: #b42419" class="">1</span></div><div style="margin: 0px; font-stretch: normal; font-size: 16px; line-height: normal; font-family: "Andale Mono"; color: rgb(47, 255, 18); background-color: rgba(0, 0, 0, 0.9); min-height: 18px;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""></span><br class=""></div><div style="margin: 0px; font-stretch: normal; font-size: 16px; line-height: normal; font-family: "Andale Mono"; color: rgb(64, 11, 217); background-color: rgba(0, 0, 0, 0.9);" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""># </span><span style="font-variant-ligatures: no-common-ligatures; color: #0000a3; background-color: #e0e409" class="">mpirun</span><span style="font-variant-ligatures: no-common-ligatures" class=""> -np 56 pw.x -inp scf.input > scf.out</span></div><div style="margin: 0px; font-stretch: normal; font-size: 16px; line-height: normal; font-family: "Andale Mono"; color: rgb(47, 255, 18); background-color: rgba(0, 0, 0, 0.9);" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> </span><span style="font-variant-ligatures: no-common-ligatures; background-color: #e0e409" class="">mpirun</span><span style="font-variant-ligatures: no-common-ligatures" class=""> </span><span style="font-variant-ligatures: no-common-ligatures; color: #c1651c" class="">-</span><span style="font-variant-ligatures: no-common-ligatures" class="">np </span><span style="font-variant-ligatures: no-common-ligatures; color: #b42419" class="">28</span><span style="font-variant-ligatures: no-common-ligatures" class=""> ph.x </span><span style="font-variant-ligatures: no-common-ligatures; color: #c1651c" class="">-</span><span style="font-variant-ligatures: no-common-ligatures" class="">inp ph.input </span><span style="font-variant-ligatures: no-common-ligatures; color: #c1651c" class="">></span><span style="font-variant-ligatures: no-common-ligatures" class=""> ph.out</span></div><div style="margin: 0px; font-stretch: normal; font-size: 16px; line-height: normal; font-family: "Andale Mono"; color: rgb(64, 11, 217); background-color: rgba(0, 0, 0, 0.9);" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""># </span><span style="font-variant-ligatures: no-common-ligatures; color: #0000a3; background-color: #e0e409" class="">mpirun</span><span style="font-variant-ligatures: no-common-ligatures" class=""> -np 28 q2r.x -inp q2r.input > q2r.out</span></div><div style="margin: 0px; font-stretch: normal; font-size: 16px; line-height: normal; font-family: "Andale Mono"; color: rgb(64, 11, 217); background-color: rgba(0, 0, 0, 0.9);" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""># </span><span style="font-variant-ligatures: no-common-ligatures; color: #0000a3; background-color: #e0e409" class="">mpirun</span><span style="font-variant-ligatures: no-common-ligatures" class=""> -np 28 matdyn.x -inp matdyn.input > matdyn.out</span></div><div style="margin: 0px; font-stretch: normal; font-size: 16px; line-height: normal; font-family: "Andale Mono"; color: rgb(64, 11, 217); background-color: rgba(0, 0, 0, 0.9);" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""># </span><span style="font-variant-ligatures: no-common-ligatures; color: #0000a3; background-color: #e0e409" class="">mpirun</span><span style="font-variant-ligatures: no-common-ligatures" class=""> -np 28 dynmat.x -inp mos2.dynmat.in > mos2.dynmat.out</span></div><div style="margin: 0px; font-stretch: normal; font-size: 16px; line-height: normal; font-family: "Andale Mono"; color: rgb(64, 11, 217); background-color: rgba(0, 0, 0, 0.9);" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""><br class=""></span></div><div style="margin: 0px; font-stretch: normal; font-size: 16px; line-height: normal; font-family: "Andale Mono"; color: rgb(64, 11, 217); background-color: rgba(0, 0, 0, 0.9);" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""><br class=""></span></div></span></div></body></html>