<div dir="ltr"><div dir="ltr">Dear Professor Peter Blaha,<div><br></div><div> Thank you for the information. It is working fine. My procedure for doing the calculations was wrong. Previously, I copied the inorb, indm files from SRC_templates and started doing the calculations. </div><div><br></div><div><br></div><div>Kind Regards,</div><div>Safikul</div></div><br><img width="0" height="0" class="mailtrack-img" alt="" style="display:flex" src="https://mailtrack.io/trace/mail/98a23a1dc7bb2128336f9b54f5e157c9b43ee7a0.png?u=7959735"><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Wed, Nov 6, 2024 at 6:34 PM Safikul Islam <<a href="mailto:safikul.physics1996@gmail.com">safikul.physics1996@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"><div dir="ltr">Dear Wien2k users and developers,<div><br></div><div>I am doing the SCF calculation optimizing the atomic positions with fixed experimental lattice parameters using the GGA + U method for the material I am working on. I am following up on the commands: "init_lapw > created the case.inorb, case.indm files> runsp_lapw -orb -ec 0.0001 -cc 0.0001 -fc 1.0 -min -p". The error I got is as follows:</div><div>...................................................................................................................................<br>> lapw2 -up -p -c -orb (16:58:04) running LAPW2 in parallel mode<br>** LAPW2 crashed!<br>0.028u 0.052s 0:00.13 53.8% 0+0k 0+288io 0pf+0w<br>error: command /home/sajib_akd/wien2k/lapw2cpara -up -c uplapw2.def failed<br>> stop error</div><div>...................................................................................................................................</div><div><br></div><div>For the GGA method, I am following the commands: "init_lapw > runsp_lapw -ec 0.0001 -cc 0.0001 -fc 1.0 -min -p". It is working fine.</div><div><br></div><div>I have followed up on the previous emails and executed the commands "'runsp_lapw -orb -ec 0.01 -cc 0.0001 -fc 4.0 -p> runsp_lapw -orb -ec 0.0001 -cc 0.0001 -fc 1.0 -min -p". Still, the error persists. Can someone please help me with the steps to do the above in Wien2K? </div><div> </div><div><div>Kind Regards,</div><div dir="ltr" class="gmail_signature"><div dir="ltr"><div style="color:rgb(136,136,136)"><font color="#cc0000"><b>SAFIKUL ISLAM</b></font><br style="color:rgb(34,34,34)"><div style="color:rgb(34,34,34)"><div><span style="font-family:georgia,serif"><font color="#0000ff">Ph.D Research Scholar, IIT Kharagpur</font></span></div><div><br></div></div></div></div></div><br></div><br></div>
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<td><span style="color:transparent;font-size:0px">11/06/24, 06:30:51 PM</span></td>
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</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 style="color:rgb(136,136,136)"><font color="#cc0000"><b>SAFIKUL ISLAM</b></font><br style="color:rgb(34,34,34)"><div style="color:rgb(34,34,34)"><div><div><div><div><span style="font-family:georgia,serif"><font color="#0000ff">[Ph.D Research Scholar]</font></span></div><div><div><span style="font-family:georgia,serif"><font color="#0000ff">---------------------------------------------------</font></span></div><font color="#0000ff"><span style="font-family:georgia,serif"></span></font></div></div><div><span style="font-family:georgia,serif"><font color="#0000ff">Department of Physics.<br></font></span></div></div><div><span style="font-family:georgia,serif"><font color="#0000ff">Indian Institute of Technology, <br>Kharagpur.<br></font></span></div></div><div><span style="font-family:georgia,serif"><font color="#0000ff">West Bengal, India.<br></font></span></div><div><span style="font-family:georgia,serif"><font color="#0000ff"><u>Pin Code</u>:- 721302.<br></font></span></div><div><span style="font-family:georgia,serif"><font color="#0000ff">---------------------------------------------------<br><u>Contact</u>:- 9832979985</font></span></div></div></div></div></div></div>