<div dir="ltr">Dear Prof. Blaha,<div><br></div><div>I have used XC as XC_GGA_X_B86_R EC_LDA VC_LDA in case.in0. When I am running from w2web by keeping the switch nlvdw on, its running while when I tried to run from terminal by using the command "runsp_lapw -nlvdw -fc 1.0 -ec 0.0001 -cc 0.0001 -min" its showing the above mentioned error. Please suggest me the needful. .</div><div><br></div><div>with regards,</div><div class="gmail-yj6qo gmail-ajU" style="outline:none;padding:10px 0px;width:22px;margin:2px 0px 0px"><br class="gmail-Apple-interchange-newline"></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Mon, 26 Jun 2023 at 22:29, shamik chakrabarti <<a href="mailto:shamik15041981@gmail.com">shamik15041981@gmail.com</a>> wrote:<br></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">XC = XC_GGA_X_B86_R EC_LDA VC_LDA</div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Mon, 26 Jun 2023 at 22:00, Peter Blaha <<a href="mailto:peter.blaha@tuwien.ac.at" target="_blank">peter.blaha@tuwien.ac.at</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
<div>
<p>Why do you have case.vrespup/dn/sum ??</p>
<p>Do you have a case.inm_vresp file ? This is not recommended
anymore.</p>
<p>What is your XC in case.in0 ?</p>
<p><br>
</p>
<div>Am 26.06.2023 um 18:04 schrieb shamik
chakrabarti:<br>
</div>
<blockquote type="cite">
<div dir="ltr">
<div>Dear Wien2k users,</div>
<div><br>
</div>
<div> I have tried to optimize structural
coordinates of a layered structure by using the command in the
terminal runsp_lapw -nlvdw -fc 1.0 -ec 0.0001 -cc 0.0001 -min.
However an error appear in the first cycle;</div>
<div><br>
</div>
changing nlvdw.in2<br>
changing nlvdw.in2_ls<br>
changing nlvdw.in2_st<br>
changing nlvdw.in2_sy<br>
STOP NLVDW END<br>
At line 809 of file lapw0.F (unit = 29, file = 'nlvdw.vrespup')<br>
Fortran runtime error: End of file<br>
<br>
Error termination. Backtrace:<br>
#0 0x14d488623ad0 in ???<br>
#1 0x14d488624649 in ???<br>
#2 0x14d48862527f in ???<br>
#3 0x14d4888784ab in ???<br>
#4 0x14d4888796f4 in ???<br>
#5 0x14d488879bac in ???<br>
#6 0x14d48887bc27 in ???<br>
#7 0x55604a62a19b in ???<br>
#8 0x55604a5c806e in ???<br>
#9 0x14d488229d8f in __libc_start_call_main<br>
at ../sysdeps/nptl/libc_start_call_main.h:58<br>
#10 0x14d488229e3f in __libc_start_main_impl<br>
at ../csu/libc-start.c:392<br>
#11 0x55604a5c80f4 in ???<br>
#12 0xffffffffffffffff in ???<br>
grep: No match.<br>
grep: No match.<br>
grep: No match.<br>
grep: No match.<br>
grep: No match.<br>
grep: No match.<br>
grep: No match.<br>
grep: No match.<br>
grep: No match.<br>
grep: No match.<br>
grep: No match.<br>
<br>
> stop error<br>
<div><br>
</div>
<div>Looking for your suggestions. <br>
</div>
<div><br>
</div>
<div>with regards, <br>
</div>
<span class="gmail_signature_prefix">-- </span><br>
<div dir="ltr" class="gmail_signature">
<div dir="ltr">
<div>
<div dir="ltr">
<div dir="ltr">
<div dir="ltr">
<div dir="ltr">
<div style="font-size:small">Dr. Shamik
Chakrabarti</div>
<div style="font-size:small">Research Fellow </div>
<div style="font-size:small">Department of Physics</div>
<div style="font-size:small">Indian Institute of
Technology Patna</div>
<div style="font-size:small">Bihta-801103</div>
<div style="font-size:small">Patna</div>
<div style="font-size:small">Bihar, India</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
<br>
<fieldset></fieldset>
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</blockquote>
<pre cols="72">--
-----------------------------------------------------------------------
Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
Email: <a href="mailto:peter.blaha@tuwien.ac.at" target="_blank">peter.blaha@tuwien.ac.at</a>
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</blockquote></div><br clear="all"><br><span class="gmail_signature_prefix">-- </span><br><div dir="ltr" class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div style="font-size:small">Dr. Shamik Chakrabarti</div><div style="font-size:small">Research Fellow </div><div style="font-size:small">Department of Physics</div><div style="font-size:small">Indian Institute of Technology Patna</div><div style="font-size:small">Bihta-801103</div><div style="font-size:small">Patna</div><div style="font-size:small">Bihar, India</div></div></div></div></div></div></div></div>
</blockquote></div><br clear="all"><div><br></div><span class="gmail_signature_prefix">-- </span><br><div dir="ltr" class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div style="font-size:small">Dr. Shamik Chakrabarti</div><div style="font-size:small">Research Fellow </div><div style="font-size:small">Department of Physics</div><div style="font-size:small">Indian Institute of Technology Patna</div><div style="font-size:small">Bihta-801103</div><div style="font-size:small">Patna</div><div style="font-size:small">Bihar, India</div></div></div></div></div></div></div></div>