<html xmlns:o="urn:schemas-microsoft-com:office:office" xmlns:w="urn:schemas-microsoft-com:office:word" xmlns:m="http://schemas.microsoft.com/office/2004/12/omml" xmlns="http://www.w3.org/TR/REC-html40"><head><meta http-equiv=Content-Type content="text/html; charset=utf-8"><meta name=Generator content="Microsoft Word 15 (filtered medium)"><style><!--
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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 style='font-size:13.0pt;font-family:"Segoe UI",sans-serif;color:#192527'>Dear all,<br>I'm a new PWscf user and I have a question about a relax calculation.<br style='font-variant-ligatures: normal;font-variant-caps: normal;orphans: 2;text-align:start;widows: 2;-webkit-text-stroke-width: 0px;text-decoration-thickness: initial;text-decoration-style: initial;text-decoration-color: initial;word-spacing:0px'><br><o:p></o:p></span></p><p class=MsoNormal><span style='font-size:13.0pt;font-family:"Segoe UI",sans-serif;color:#192527'>My relax calculation is failed due to following reasons:<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:13.0pt;font-family:"Segoe UI",sans-serif;color:#192527'><o:p> </o:p></span></p><p class=MsoNormal><span style='font-size:13.0pt;font-family:"Segoe UI",sans-serif;color:#192527'><o:p> </o:p></span></p><p class=MsoNormal><span style='font-size:13.0pt;font-family:"Segoe UI",sans-serif;color:#192527'>Detected 1 oom-kill event(s) in step 32238824.0 c group. <o:p></o:p></span></p><p class=MsoNormal><span style='font-size:13.0pt;font-family:"Segoe UI",sans-serif;color:#192527'>Some of your processes may have been killed by the c group out-of-memory handler.<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:13.0pt;font-family:"Segoe UI",sans-serif;color:#192527'><o:p> </o:p></span></p><p class=MsoNormal><span style='font-size:13.0pt;font-family:"Segoe UI",sans-serif;color:#192527'><o:p> </o:p></span></p><p class=MsoNormal><span style='font-size:13.0pt;font-family:"Segoe UI",sans-serif;color:#192527'>Can you please tell how to fix this?<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:13.0pt;font-family:"Segoe UI",sans-serif;color:#192527'><o:p> </o:p></span></p><p class=MsoNormal><span style='font-size:13.0pt;font-family:"Segoe UI",sans-serif;color:#192527'>My input is:<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:13.0pt;font-family:"Segoe UI",sans-serif;color:#192527'>&CONTROL<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:13.0pt;font-family:"Segoe UI",sans-serif;color:#192527'> calculation = 'relax'<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:13.0pt;font-family:"Segoe UI",sans-serif;color:#192527'> forc_conv_thr = .01<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:13.0pt;font-family:"Segoe UI",sans-serif;color:#192527'> outdir = './out/'<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:13.0pt;font-family:"Segoe UI",sans-serif;color:#192527'> prefix = 'aiida'<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:13.0pt;font-family:"Segoe UI",sans-serif;color:#192527'> pseudo_dir = './'<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:13.0pt;font-family:"Segoe UI",sans-serif;color:#192527'><o:p> </o:p></span></p><p class=MsoNormal><span style='font-size:13.0pt;font-family:"Segoe UI",sans-serif;color:#192527'> verbosity = 'high'<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:13.0pt;font-family:"Segoe UI",sans-serif;color:#192527'>/<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:13.0pt;font-family:"Segoe UI",sans-serif;color:#192527'>&SYSTEM<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:13.0pt;font-family:"Segoe UI",sans-serif;color:#192527'> <o:p></o:p></span></p><p class=MsoNormal><span style='font-size:13.0pt;font-family:"Segoe UI",sans-serif;color:#192527'> ecutrho = 2.4000000000d+02<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:13.0pt;font-family:"Segoe UI",sans-serif;color:#192527'> ecutwfc = 4.0000000000d+01<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:13.0pt;font-family:"Segoe UI",sans-serif;color:#192527'> ibrav = 0<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:13.0pt;font-family:"Segoe UI",sans-serif;color:#192527'> nat = 8 <o:p></o:p></span></p><p class=MsoNormal><span style='font-size:13.0pt;font-family:"Segoe UI",sans-serif;color:#192527'> ntyp = 2<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:13.0pt;font-family:"Segoe UI",sans-serif;color:#192527'><o:p> </o:p></span></p><p class=MsoNormal><span style='font-size:13.0pt;font-family:"Segoe UI",sans-serif;color:#192527'>/<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:13.0pt;font-family:"Segoe UI",sans-serif;color:#192527'>&ELECTRONS<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:13.0pt;font-family:"Segoe UI",sans-serif;color:#192527'> <o:p></o:p></span></p><p class=MsoNormal><span style='font-size:13.0pt;font-family:"Segoe UI",sans-serif;color:#192527'>/<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:13.0pt;font-family:"Segoe UI",sans-serif;color:#192527'><o:p> </o:p></span></p><p class=MsoNormal><span style='font-size:13.0pt;font-family:"Segoe UI",sans-serif;color:#192527'>&IONS<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:13.0pt;font-family:"Segoe UI",sans-serif;color:#192527'> ion_dynamics='bfgs'<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:13.0pt;font-family:"Segoe UI",sans-serif;color:#192527'>/<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:13.0pt;font-family:"Segoe UI",sans-serif;color:#192527'>ATOMIC_SPECIES<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:13.0pt;font-family:"Segoe UI",sans-serif;color:#192527'>Se 78.96 Se.pbe-n-kjpaw.UPF<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:13.0pt;font-family:"Segoe UI",sans-serif;color:#192527'>Sn 118.71 Sn.pbe-dn-kjpaw.UPF<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:13.0pt;font-family:"Segoe UI",sans-serif;color:#192527'><o:p> </o:p></span></p><p class=MsoNormal><span style='font-size:13.0pt;font-family:"Segoe UI",sans-serif;color:#192527'>ATOMIC_POSITIONS angstrom<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:13.0pt;font-family:"Segoe UI",sans-serif;color:#192527'>Se 1.3652600000 1.0475000000 0.4593800000<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:13.0pt;font-family:"Segoe UI",sans-serif;color:#192527'>Se 4.4197400000 3.1425000000 2.6893800000<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:13.0pt;font-family:"Segoe UI",sans-serif;color:#192527'>Se 7.1502600000 1.0475000000 1.7706200000<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:13.0pt;font-family:"Segoe UI",sans-serif;color:#192527'>Se 10.2047400000 3.1425000000 4.0006200000<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:13.0pt;font-family:"Segoe UI",sans-serif;color:#192527'>Sn 9.8923500000 1.0475000000 2.1363400000<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:13.0pt;font-family:"Segoe UI",sans-serif;color:#192527'>Sn 7.4626500000 3.1425000000 4.3663400000<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:13.0pt;font-family:"Segoe UI",sans-serif;color:#192527'>Sn 4.1073500000 1.0475000000 0.0936600000<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:13.0pt;font-family:"Segoe UI",sans-serif;color:#192527'>Sn 1.6776500000 3.1425000000 2.3236600000<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:13.0pt;font-family:"Segoe UI",sans-serif;color:#192527'><o:p> </o:p></span></p><p class=MsoNormal><span style='font-size:13.0pt;font-family:"Segoe UI",sans-serif;color:#192527'>K_POINTS automatic<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:13.0pt;font-family:"Segoe UI",sans-serif;color:#192527'>3 6 6 0 0 0<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:13.0pt;font-family:"Segoe UI",sans-serif;color:#192527'><o:p> </o:p></span></p><p class=MsoNormal><span style='font-size:13.0pt;font-family:"Segoe UI",sans-serif;color:#192527'>CELL_PARAMETERS angstrom<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:13.0pt;font-family:"Segoe UI",sans-serif;color:#192527'> 11.7825374926 0.0000000000 0.0000000000<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:13.0pt;font-family:"Segoe UI",sans-serif;color:#192527'> 0.0000000000 4.2098506178 0.0000000000<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:13.0pt;font-family:"Segoe UI",sans-serif;color:#192527'> 0.0000000000 0.0000000000 4.5605114426<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:13.0pt;font-family:"Segoe UI",sans-serif;color:#192527'><o:p> </o:p></span></p><p class=MsoNormal><span style='font-size:13.0pt;font-family:"Segoe UI",sans-serif;color:#192527'><o:p> </o:p></span></p><p class=MsoNormal><span style='font-size:13.0pt;font-family:"Segoe UI",sans-serif;color:#192527'>Sourav Das<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:13.0pt;font-family:"Segoe UI",sans-serif;color:#192527'>PhD student<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:13.0pt;font-family:"Segoe UI",sans-serif;color:#192527'>University of Virginia</span></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>Sent from <a href="https://go.microsoft.com/fwlink/?LinkId=550986">Mail</a> for Windows</p><p class=MsoNormal><o:p> </o:p></p></div></body></html>