<html><head></head><body><div style="color:#000; background-color:#fff; font-family:times new roman, new york, times, serif;font-size:16px"><div dir="ltr" id="yui_3_16_0_ym19_1_1544216611706_4282"><span id="yui_3_16_0_ym19_1_1544216611706_4281">Dear Dr. Tran or any developer/user</span></div><div dir="ltr" id="yui_3_16_0_ym19_1_1544216611706_4151"><span><br></span></div><div dir="ltr" id="yui_3_16_0_ym19_1_1544216611706_4152"><span id="yui_3_16_0_ym19_1_1544216611706_4283">I am trying to learn GLLB calculation. So far I have doe only PBE/PBESol/LDA calculations only. I followed the user guide (18.2 version) "4.5.11 GLLB-SC method" section. I followed the following steps with TiC structure.</span></div><div dir="ltr" id="yui_3_16_0_ym19_1_1544216611706_4326"><span id="yui_3_16_0_ym19_1_1544216611706_4283"><br></span></div><div dir="ltr" id="yui_3_16_0_ym19_1_1544216611706_4537"><span id="yui_3_16_0_ym19_1_1544216611706_4283">1. After creating the structure, I initialized the structure and did "runsp_lapw -i 100 -ec 0.0001"</span></div><div dir="ltr" id="yui_3_16_0_ym19_1_1544216611706_4538"><span id="yui_3_16_0_ym19_1_1544216611706_4283">2. save_lapw PBE</span></div><div dir="ltr" id="yui_3_16_0_ym19_1_1544216611706_4539"><span id="yui_3_16_0_ym19_1_1544216611706_4283">3 changed the TiC.in0 >>>> added VX_GLLBSC and VC_PBE for EX and EC switches</span></div><div dir="ltr" id="yui_3_16_0_ym19_1_1544216611706_4588"><span id="yui_3_16_0_ym19_1_1544216611706_4283">4. cp $WIENROOT/SRC-templates/template.in_vresp TiC.inm_vresp</span></div><div dir="ltr" id="yui_3_16_0_ym19_1_1544216611706_4753"><span id="yui_3_16_0_ym19_1_1544216611706_4283">5. runsp_lapw -gllb -i 150 <br></span></div><div dir="ltr" id="yui_3_16_0_ym19_1_1544216611706_4784"><span id="yui_3_16_0_ym19_1_1544216611706_4283"><br></span></div><div dir="ltr" id="yui_3_16_0_ym19_1_1544216611706_4785"><span id="yui_3_16_0_ym19_1_1544216611706_4283"><br></span></div><div dir="ltr" id="yui_3_16_0_ym19_1_1544216611706_5141"><span id="yui_3_16_0_ym19_1_1544216611706_4283"><br></span></div><div dir="ltr" id="yui_3_16_0_ym19_1_1544216611706_4865"><span id="yui_3_16_0_ym19_1_1544216611706_4283">But this creates an error as opied below:</span></div><div dir="ltr"><span id="yui_3_16_0_ym19_1_1544216611706_4283"><br></span></div><div dir="ltr" id="yui_3_16_0_ym19_1_1544216611706_4864"><span id="yui_3_16_0_ym19_1_1544216611706_4283">TiC-GLLB]$ run_deltagllb_lapw -sp<br id="yui_3_16_0_ym19_1_1544216611706_4838"> LAPW0 END<br id="yui_3_16_0_ym19_1_1544216611706_4839"> LAPW1 END<br id="yui_3_16_0_ym19_1_1544216611706_4840"> LAPW1 END<br id="yui_3_16_0_ym19_1_1544216611706_4841"> LAPW2 END<br id="yui_3_16_0_ym19_1_1544216611706_4842"> LAPW2 END<br id="yui_3_16_0_ym19_1_1544216611706_4843"> CORE END<br id="yui_3_16_0_ym19_1_1544216611706_4844"> CORE END<br id="yui_3_16_0_ym19_1_1544216611706_4845"> MIXER END<br id="yui_3_16_0_ym19_1_1544216611706_4846">forrtl: severe (174): SIGSEGV, segmentation fault occurred<br id="yui_3_16_0_ym19_1_1544216611706_4847">Image PC Routine Line Source<br id="yui_3_16_0_ym19_1_1544216611706_4848">mixer 000000000050CD7D Unknown Unknown Unknown<br id="yui_3_16_0_ym19_1_1544216611706_4849">mixer 000000000050AC17 Unknown Unknown Unknown<br id="yui_3_16_0_ym19_1_1544216611706_4850">mixer 00000000004C56B4 Unknown Unknown Unknown<br id="yui_3_16_0_ym19_1_1544216611706_4851">mixer 00000000004C54C6 Unknown Unknown Unknown<br id="yui_3_16_0_ym19_1_1544216611706_4852">mixer 000000000046D906 Unknown Unknown Unknown<br id="yui_3_16_0_ym19_1_1544216611706_4853">mixer 0000000000474EF0 Unknown Unknown Unknown<br id="yui_3_16_0_ym19_1_1544216611706_4854">Unknown 00002B017319EE90 Unknown Unknown Unknown<br id="yui_3_16_0_ym19_1_1544216611706_4855">mixer 0000000000427A23 setn_ 1 setn.f<br id="yui_3_16_0_ym19_1_1544216611706_4856">mixer 0000000000415CDE MAIN__ 1287 mixer.F<br id="yui_3_16_0_ym19_1_1544216611706_4857">mixer 000000000040316E Unknown Unknown Unknown<br id="yui_3_16_0_ym19_1_1544216611706_4858">libc.so.6 00002B0177CC82E0 Unknown Unknown Unknown<br id="yui_3_16_0_ym19_1_1544216611706_4859">mixer 000000000040306A Unknown Unknown Unknown<br id="yui_3_16_0_ym19_1_1544216611706_4860"><br id="yui_3_16_0_ym19_1_1544216611706_4861">> stop error<br id="yui_3_16_0_ym19_1_1544216611706_4862">ERROR status<br id="yui_3_16_0_ym19_1_1544216611706_4863"></span></div><div dir="ltr"><span id="yui_3_16_0_ym19_1_1544216611706_4283"><br></span></div><div dir="ltr"><span id="yui_3_16_0_ym19_1_1544216611706_4283"><br></span></div><div dir="ltr"><span id="yui_3_16_0_ym19_1_1544216611706_4283"><br></span></div><div dir="ltr"><span id="yui_3_16_0_ym19_1_1544216611706_4283">I couldn't figure out how to solve this. I couldn't find any online resource for this and please let me know why this happens and how to solve it.</span></div><div dir="ltr"><span id="yui_3_16_0_ym19_1_1544216611706_4283"><br></span></div><div dir="ltr" id="yui_3_16_0_ym19_1_1544216611706_5131"><span id="yui_3_16_0_ym19_1_1544216611706_4283">I have wien2k 18.2 installed.</span></div><div dir="ltr" id="yui_3_16_0_ym19_1_1544216611706_5130"><span id="yui_3_16_0_ym19_1_1544216611706_4283"><br></span></div><div dir="ltr" id="yui_3_16_0_ym19_1_1544216611706_5128"><span id="yui_3_16_0_ym19_1_1544216611706_4283">Thank you</span></div><div dir="ltr" id="yui_3_16_0_ym19_1_1544216611706_5127"><span id="yui_3_16_0_ym19_1_1544216611706_4283"><br></span></div><div dir="ltr" id="yui_3_16_0_ym19_1_1544216611706_5126"><span id="yui_3_16_0_ym19_1_1544216611706_4283"><br></span></div> <div class="qtdSeparateBR"><br><br></div><div class="yahoo_quoted" style="display: block;"> <div style="font-family: times new roman, new york, times, serif; font-size: 16px;"> <div style="font-family: HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif; font-size: 16px;"> <div dir="ltr"><font size="2" face="Arial"> On Sunday, November 25, 2018 11:12 AM, "tran@theochem.tuwien.ac.at" <tran@theochem.tuwien.ac.at> wrote:<br></font></div> <br><br> <div class="y_msg_container"><div dir="ltr">Dear WIEN2k users,<br></div><div dir="ltr"><br></div><div dir="ltr">For those who are interested in the GLLB-SC potential for<br></div><div dir="ltr">the calculation of the band gap, I attached a modified<br></div><div dir="ltr">version of the script run_deltagllb_lapw (used for the<br></div><div dir="ltr">calculation of the discontinuity). It is necessary to use<br></div><div dir="ltr">this new version of the script if the band structure or DOS<br></div><div dir="ltr">is calculated just after run_deltagllb_lapw was executed,<br></div><div dir="ltr">otherwise the results (for the BS or DOS) will be wrong.<br></div><div dir="ltr"><br></div><div dir="ltr">For more details about the GLLB-SC potential, see the<br></div><div dir="ltr">user's guide or our recent paper:<br></div><div dir="ltr"><a href="https://journals.aps.org/prmaterials/abstract/10.1103/PhysRevMaterials.2.023802" target="_blank">https://journals.aps.org/prmaterials/abstract/10.1103/PhysRevMaterials.2.023802</a><br></div><div dir="ltr"><br></div><div dir="ltr">F. Tran</div>_______________________________________________<br>Wien mailing list<br><a ymailto="mailto:Wien@zeus.theochem.tuwien.ac.at" href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br><a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br><br><br></div> </div> </div> </div></div></body></html>