<div dir="ltr"><div dir="ltr"> In cp2k tests or <a href="https://www.cp2k.org/exercises">exercises</a> there are any samples of pos-calculation correction theory input? </div></div> <div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Mon, Dec 30, 2019 at 5:52 PM Lucas Lodeiro <<a href="mailto:eluni...@gmail.com">eluni...@gmail.com</a>> wrote: </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">Hi. I do not know why this error appears, but if your system is a big system, with 50 or more atoms, the GW method is not the best for you, due to the computational cost. In this case I would prefer an hybrid functional or a pos-calculation correction of homo lumo with a highest level of theory, as the GW over the monomer.</div> <div class="gmail_quote"><div dir="ltr" class="gmail_attr">El lun., 30 de dic. de 2019 5:24 a. m., shabnam borji <<a href="mailto:shabna...@gmail.com" target="_blank">shabna...@gmail.com</a>> escribió: </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"> Hi, I searched GW method and find an input for this type of calculation. This input working for a small molecule like water but my system is a polymer with a number of monomers. 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: RI-RPA section -------------- Used number of processes per group: 1 Maximum allowed memory usage per MPI processes: 1024.00 MiB GPW_INFO| Density cutoff [a.u.]: 150.0 GPW_INFO| Relative density cutoff [a.u.]: 25.0 RI_INFO| Cholesky decomposition group size: 1 RI_INFO| Number of groups for auxiliary basis functions 8 RI_INFO| Occupied basis set size: 31 RI_INFO| Virtual basis set size: 979 RI_INFO| Auxiliary basis set size: 3300 RI_INFO| Total memory for (ia|K) integrals: 764.10 MiB RI_INFO| Total memory for G0W0-(nm|K) integrals: 508.58 MiB =================================================================================== = BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES = PID 28187 RUNNING AT physchem-System-Product-Name = EXIT CODE: 9 = CLEANING UP REMAINING PROCESSES = YOU CAN IGNORE THE BELOW CLEANUP MESSAGES =================================================================================== YOUR APPLICATION TERMINATED WITH THE EXIT STRING: Killed (signal 9) This typically refers to a problem with your application. Please see the FAQ page for debugging suggestions Do you have any solution for this? I attached my input and output files in txt format </div> <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" rel="noreferrer" target="_blank">eluni...@gmail.com</a>> wrote: </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">Hi.<div dir="auto">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"> </div><div dir="auto">Regards</div></div> <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" rel="noreferrer" target="_blank">shabna...@gmail.com</a>> escribió: </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"> Hi，everyone！ I try to calculation the molecular orbitals (MOs) of a semiconductor. my calculations produced a series of <code>cube</code> files of MOs. <a name="m_3432029011900370186_m_-4724048922618945009_m_-4683669542095860393_m_-1450929789798258123_tw-target-text" rel="noreferrer noreferrer"></a><a name="m_3432029011900370186_m_-4724048922618945009_m_-4683669542095860393_m_-1450929789798258123_tw-target-text1" rel="noreferrer noreferrer"></a><a name="m_3432029011900370186_m_-4724048922618945009_m_-4683669542095860393_m_-1450929789798258123_tw-target-text2" rel="noreferrer noreferrer"></a> HOMO and LUMO energy are close to the values in article but the HOMO-LUMO gap is very smaller than experimental values. calculated gap = 2.840 ev experimental = 6 ev can anyone give me some suggestions about my calculation? attached are my input and output files. </div> -- You received this message because you are subscribed to the Google Groups "cp2k" group. 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