<html><head><meta http-equiv="Content-Type" content="text/html charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class="">Dear Shabnam, <div class=""><br class=""></div><div class="">don’t forget the memory requirement to store the necessary </div><div class="">integrals when going to more complex systems! I suspect </div><div class="">that you may be running out of memory … </div><div class=""><br class=""></div><div class="">Cheers, </div><div class="">Thomas</div><div class=""><br class=""><div><blockquote type="cite" class=""><div class="">Am 30.12.2019 um 14:24 schrieb shabnam borji <<a href="mailto:shabna...@gmail.com" class="">shabna...@gmail.com</a>>:</div><br class="Apple-interchange-newline"><div class=""><div dir="ltr" class="">
<span class=""></span><p style="margin-bottom:0in;line-height:100%" class="">Hi,</p><p style="margin-bottom:0in;line-height:100%" class="">I searched GW method
and find an input for this type of calculation.</p><p style="margin-bottom:0in;line-height:100%" class="">This input working
for a small molecule like water but my system is a polymer with a
number of monomers.
</p><p style="margin-bottom:0in;line-height:100%" class="">when I try this
input for one monomer this worked and HOMO-LUMO gap estimate near the
experimental values but with two monomers or more, calculation failed
by this error:</p><p style="margin-bottom:0in;line-height:100%" class=""> RI-RPA section<br class=""> --------------<br class=""><br class=""> Used number of processes per group: 1<br class=""> Maximum allowed memory usage per MPI processes: 1024.00 MiB<br class=""> GPW_INFO| Density cutoff [a.u.]: 150.0<br class=""> GPW_INFO| Relative density cutoff [a.u.]: 25.0<br class=""> RI_INFO| Cholesky decomposition group size: 1<br class=""> RI_INFO| Number of groups for auxiliary basis functions 8<br class=""> RI_INFO| Occupied basis set size: 31<br class=""> RI_INFO| Virtual basis set size: 979<br class=""> RI_INFO| Auxiliary basis set size: 3300<br class=""> RI_INFO| Total memory for (ia|K) integrals: 764.10 MiB<br class=""> RI_INFO| Total memory for G0W0-(nm|K) integrals: 508.58 MiB<br class=""><br class="">===================================================================================<br class="">= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES<br class="">= PID 28187 RUNNING AT physchem-System-Product-Name<br class="">= EXIT CODE: 9<br class="">= CLEANING UP REMAINING PROCESSES<br class="">= YOU CAN IGNORE THE BELOW CLEANUP MESSAGES<br class="">===================================================================================<br class="">YOUR APPLICATION TERMINATED WITH THE EXIT STRING: Killed (signal 9)<br class="">This typically refers to a problem with your application.<br class="">Please see the FAQ page for debugging suggestions</p><p style="margin-bottom:0in;line-height:100%" class=""><br class="">
</p><p style="margin-bottom:0in;line-height:100%" class="">Do you have any
solution for this?</p><p style="margin-bottom:0in;line-height:100%" class=""><span style="font-family:arial,sans-serif" class=""><font size="2" class=""> I attached my input and output
files in txt format<br class=""></font></span></p>
</div><br class=""><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Sun, Dec 29, 2019 at 6:19 AM Lucas Lodeiro <<a href="mailto:eluni...@gmail.com" class="">eluni...@gmail.com</a>> wrote:<br class=""></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="auto" class="">Hi.<div dir="auto" class="">I can not see your file in my cellphone... But I guess, the band gap subestimation is due to the GGA functional used... This is a typical error of GGA... You can improve it using hybrid functionals o GW approximation. If your system is a solid, HSE functional could give you a very good gap... For a molecule organic B3LYP. That is as a first glance. The particular literature about your topic and material is important too.</div><div dir="auto" class=""><br class=""></div><div dir="auto" class="">Regards</div></div><br class=""><div class="gmail_quote"><div dir="ltr" class="gmail_attr">El sáb., 28 de dic. de 2019 4:57 a. m., shabnam borji <<a href="mailto:shabna...@gmail.com" target="_blank" class="">shabna...@gmail.com</a>> escribió:<br class=""></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr" class=""><span style="font-family:arial,sans-serif" class=""><font size="2" class="">
</font></span><p class=""><span style="font-family:arial,sans-serif" class=""><font size="2" class="">Hi<span lang="zh-CN" class="">，</span>everyone<span lang="zh-CN" class="">！</span></font></span></p><span style="font-family:arial,sans-serif" class=""><font size="2" class="">
</font></span><p class=""><span style="font-family:arial,sans-serif" class=""><font size="2" class="">I try to calculation the
molecular orbitals (MOs) of a semiconductor. my
calculations produced
a series of <code class="">cube</code>
files of MOs.</font></span></p><span style="font-family:arial,sans-serif" class=""><font size="2" class="">
</font></span><p class=""><span style="font-family:arial,sans-serif" class=""><font size="2" class=""><a name="m_-4683669542095860393_m_-1450929789798258123_tw-target-text" rel="noreferrer" class=""></a><a name="m_-4683669542095860393_m_-1450929789798258123_tw-target-text1" rel="noreferrer" class=""></a><a name="m_-4683669542095860393_m_-1450929789798258123_tw-target-text2" rel="noreferrer" class=""></a>
HOMO and LUMO energy
are <span lang="en-US" class="">close
to the values in article </span>but
the HOMO-LUMO gap is very smaller than experimental values.</font></span></p><span style="font-family:arial,sans-serif" class=""><font size="2" class="">
</font></span><p class=""><span style="font-family:arial,sans-serif" class=""></span><span style="font-family:arial,sans-serif" class=""><font size="2" class=""><br class=""></font></span>
</p><span style="font-family:arial,sans-serif" class=""><font size="2" class="">
</font></span><p class=""><span style="font-family:arial,sans-serif" class=""><font size="2" class="">calculated gap = 2.840 ev</font></span></p><span style="font-family:arial,sans-serif" class=""><font size="2" class="">
</font></span><p class=""><span style="font-family:arial,sans-serif" class=""><font size="2" class="">experimental = 6 ev</font></span></p><span style="font-family:arial,sans-serif" class=""><font size="2" class=""></font></span><span style="font-family:arial,sans-serif" class=""></span><span style="font-family:arial,sans-serif" class=""></span><span style="font-family:arial,sans-serif" class=""></span><p class="">
<span style="font-family:arial,sans-serif" class=""><font size="2" class=""><br class=""></font></span>
</p><span style="font-family:arial,sans-serif" class=""><font size="2" class="">
</font></span><p class=""><span style="font-family:arial,sans-serif" class=""><font size="2" class="">can anyone give me some
suggestions about my calculation? attached are my input and output
files.</font></span></p><span style="font-family:arial,sans-serif" class=""><font size="2" class="">
</font></span></div><div class=""><br class="webkit-block-placeholder"></div>
-- <br class="">
You received this message because you are subscribed to the Google Groups "cp2k" group.<br class="">
To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp...@googlegroups.com" rel="noreferrer" target="_blank" class="">cp...@googlegroups.com</a>.<br class="">
To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/19b21690-4fa5-48d9-8b72-36266d8fa211%40googlegroups.com?utm_medium=email&utm_source=footer" rel="noreferrer" target="_blank" class="">https://groups.google.com/d/msgid/cp2k/19b21690-4fa5-48d9-8b72-36266d8fa211%40googlegroups.com</a>.<br class="">
</blockquote></div><div class=""><br class="webkit-block-placeholder"></div>
-- <br class="">
You received this message because you are subscribed to the Google Groups "cp2k" group.<br class="">
To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp...@googlegroups.com" target="_blank" class="">cp...@googlegroups.com</a>.<br class="">
To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/CAOFT4P%2B6DM_f--qmG-wYjqqhXRYnsSWVOP8_RA3KGZGT6ouvvw%40mail.gmail.com?utm_medium=email&utm_source=footer" target="_blank" class="">https://groups.google.com/d/msgid/cp2k/CAOFT4P%2B6DM_f--qmG-wYjqqhXRYnsSWVOP8_RA3KGZGT6ouvvw%40mail.gmail.com</a>.<br class="">
</blockquote></div><div class=""><br class="webkit-block-placeholder"></div>
-- <br class="">
You received this message because you are subscribed to the Google Groups "cp2k" group.<br class="">
To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp...@googlegroups.com" class="">cp...@googlegroups.com</a>.<br class="">
To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/CAAq%3D1J0y60Ew9PvjUjYi9jtrSsshDk83UuiuWc5uUqQJSKP_YQ%40mail.gmail.com?utm_medium=email&utm_source=footer" class="">https://groups.google.com/d/msgid/cp2k/CAAq%3D1J0y60Ew9PvjUjYi9jtrSsshDk83UuiuWc5uUqQJSKP_YQ%40mail.gmail.com</a>.<br class="">
<span id="cid:f_k4sh548s0"><input.txt></span><span id="cid:f_k4sh5dbf1"><1mono.txt></span><span id="cid:f_k4sh5gm22"><2mono.txt></span></div></blockquote></div><br class=""></div><br class=""><br class=""><div class="">
<div style="color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div style="color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div style="color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div style="color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-variant-east-asian: normal; font-variant-position: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; orphans: 2; widows: 2;" class="">==============================</div><div style="color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-variant-east-asian: normal; font-variant-position: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; orphans: 2; widows: 2;" class="">Thomas D. Kühne</div><div style="color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-variant-east-asian: normal; font-variant-position: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; orphans: 2; widows: 2;" class="">Dynamics of Condensed Matter</div><div style="color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-variant-east-asian: normal; font-variant-position: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; orphans: 2; widows: 2;" class="">Chair of Theoretical Chemistry</div><div style="color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-variant-east-asian: normal; font-variant-position: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; orphans: 2; widows: 2;" class="">University of Paderborn</div><div style="color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-variant-east-asian: normal; font-variant-position: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; orphans: 2; widows: 2;" class="">Warburger Str. 100</div><div style="color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-variant-east-asian: normal; font-variant-position: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; orphans: 2; widows: 2;" class="">D-33098 Paderborn</div><div style="color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-variant-east-asian: normal; font-variant-position: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; orphans: 2; widows: 2;" class="">Germany</div><div style="color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-variant-east-asian: normal; font-variant-position: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; orphans: 2; widows: 2;" class=""><a href="mailto:tdku...@mail.upb.de" class="">tdku...@mail.upb.de</a></div><div style="color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-variant-east-asian: normal; font-variant-position: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; orphans: 2; widows: 2;" class="">+49/(0)5251/60-5726</div></div></div></div>
</div>
<br class=""></body></html>