<div dir="ltr">Dear Prof. Blaha and Tran,<div><br></div><div>Thank you for replying.</div><div><br></div><div style>During initialization, I selected LSDA functional, and then I changed from 5 to 99 in case.in0 file.</div>
<div style>When I started scf loop, the following error message appeared;</div><div style><br></div><div style>=============================================================</div><div style><div>forrtl: severe (174): SIGSEGV, segmentation fault occurred</div>
<div>Image PC Routine Line Source </div><div>lapw0 0000000000492537 xcpot1_ 463 xcpot1.f</div><div>lapw0 000000000044AE66 MAIN__ 1865 lapw0.F</div>
<div>lapw0 0000000000403B6C Unknown Unknown Unknown</div><div>libc.so.6 00000036B581ECDD Unknown Unknown Unknown</div><div>lapw0 0000000000403A69 Unknown Unknown Unknown</div>
<div>13.408u 8.895s 0:22.53 98.9% 0+0k 184+128io 2pf+0w</div><div>error: command /WIEN2k_12/lapw0para lapw0.def failed</div></div><div style>=============================================================<br></div><div style>
<br></div><div style>As you mentioned, it ran without any error, but in my case, the above lapw0 error always happened.</div><div style><br></div><div style>How could I settle it?</div><div style><br></div><div style>Many thanks,</div>
<div style>Chang-Jong Kang</div></div><div class="gmail_extra"><br><br><div class="gmail_quote">On Thu, Jul 11, 2013 at 5:59 PM, <span dir="ltr"><<a href="mailto:tran@theochem.tuwien.ac.at" target="_blank">tran@theochem.tuwien.ac.at</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Hi,<br>
<br>
during initialization (init_lapw), these are the functionals listed in<br>
vxclm2.f from SRC_lstart (and not SRC_lapw0) that can be used.<br>
But, after the initialization is finished you can select any functional<br>
you want in case.in0 (e.g., 99) before starting scf.<br>
<br>
F. Tran<br>
<div class="HOEnZb"><div class="h5"><br>
On Thu, 11 Jul 2013, Chang-Jong Kang wrote:<br>
<br>
> Dear Prof. Blaha and Wien2k users,<br>
><br>
> I found that some exchange-correlation functionals are available but<br>
> init_lapw dose not show them.<br>
><br>
> The list of them is in the "vxclm2.f" source file in SRC_lapw0.<br>
><br>
> Among them, IGRAD = 99 is Exc and Vxc = 0.<br>
><br>
> I tried the # 99, x lstart error happened.<br>
><br>
> When I again initialized it with XCPOT = 5 (LSDA) and then changed XCPOT to<br>
> 99,<br>
> x lapw0 error happened.<br>
><br>
> My question is, how to use XCPOT # 99 (Exc and Vxc = 0).<br>
><br>
> Is there any trick to use it?<br>
><br>
><br>
> Regards,<br>
> Chang-Jong Kang<br>
><br>
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