<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" data-smartmail="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:0">11/06/24, 06:30:51 PM</span></td>

                
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