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<div>Then the problem is exactly as Tomas has described it. If lapw1 is searching for a .vsp file (and not .vspup/.vspdn) then you are running 'run_lapw' when you have initialized for a spin-polarized case.</div>
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<div>I agree that you should re-start your calculation from a clean directory with only the struct file, and make sure to use 'runsp_lapw' if starting your SCF cycle from the command line. </div>
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<div>Regards,<br>
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<div>Eamon McDermott</div>
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<div>PhD student</div>
<div>Institute for Materials Chemistry,</div>
<div>TU Wien</div>
<div><a href="mailto:eamon.mcdermott@tuwien.ac.at">eamon.mcdermott@tuwien.ac.at</a></div>
<div><br>
On 2013-08-01, at 8:57 PM, "mourad boujnah" <<a href="mailto:boujnah.mourad@gmail.com">boujnah.mourad@gmail.com</a>> wrote:<br>
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<div dir="ltr">Dear Gavin and Tomas,
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<div>this is the error in lapw1.error</div>
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<div>Error in LAPW1</div>
<div> 'INILPW' - can't open unit: 18 </div>
<div> 'INILPW' - filename: ZrO2-Fe.vsp </div>
<div> 'INILPW' - status: old form: formatted </div>
<div> 'LAPW1' - INILPW aborted unsuccessfully.</div>
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<div>and this calculation with spin polarized</div>
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<div class="gmail_extra"><br>
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<div class="gmail_quote">2013/8/1 Tomas Kana <span dir="ltr"><<a href="mailto:kana@seznam.cz" target="_blank">kana@seznam.cz</a>></span><br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
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<p>Dear Mourad Boujnah, </p>
<p>Just a guess: Do you perform a non-magnetic or a spin polarized calculation? </p>
<p>(in your directory you have Ferro-dos)</p>
<p>If you initialized your structure as spin-polarized, you should use runsp_lapw instead of run_lapw </p>
<p>If this is really the cause of your problem, I would erase everything except struct file </p>
<p>and initialize again and then run runsp_lapw</p>
<p>Tomas </p>
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<p>---------- Původní zpráva ----------<br>
Od: mourad boujnah <<a href="mailto:boujnah.mourad@gmail.com" target="_blank">boujnah.mourad@gmail.com</a>><br>
Datum: 1. 8. 2013<br>
Předmět: [Wien] mbj error</p>
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<div>Dear Wien2k Users,
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<div><span style="font-family:arial,sans-serif;font-size:13px">I am using Wien2k 13 version and i</span><span style="font-family:arial,sans-serif;font-size:13px"> am performing </span><span style="background-color:rgb(255,255,204);font-family:arial,sans-serif;font-size:13px">mBj</span><span style="font-family:arial,sans-serif;font-size:13px"> calculations. </span></div>
<div><span style="font-family:arial,sans-serif;font-size:13px">In the firt step when I give the command</span><br>
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<div><font face="arial, sans-serif">run_lapw -i 1 -NI</font><br>
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<div><span style="font-family:arial,sans-serif;font-size:13px">The following error appeared.</span><font face="arial, sans-serif"><br>
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<div><font face="arial, sans-serif">oujnah@boujnah:~/WIEN2k/Boujnah/TM-ZrO2/Ferro-dos/ZrO2-Fe$ run_lapw -i 1 -NI </font></div>
<div><font face="arial, sans-serif">hup: Command not found.</font></div>
<div><font face="arial, sans-serif"> LAPW0 END</font></div>
<div><font face="arial, sans-serif">LAPW1 - Error</font></div>
<div><font face="arial, sans-serif"><br>
</font></div>
<div><font face="arial, sans-serif">> stop error</font></div>
<div style="font-family:arial,sans-serif;font-size:13px">Please can you help me to overcome this problem .?</div>
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<div style="font-family:arial,sans-serif;font-size:13px"><br>
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<div style="font-family:arial,sans-serif;font-size:13px">Cordialy </div>
<div><span style="font-family:arial,sans-serif;font-size:13px"><br>
</span></div>
-- <br>
<div><font face="georgia, serif" color="#ff0000">Mourad BOUJNAH</font>
<div><font face="georgia, serif">PhD Student in </font><span style="font-family:georgia,serif">laboratory of magnetism and physics of high energy</span></div>
<div><font face="georgia, serif">Faculty of Sciences in Rabat - Morocco</font></div>
<div><font face="georgia, serif">Tel:</font> <font face="tahoma, sans-serif" color="#3366ff"><u>+212 </u></font><font face="tahoma, sans-serif" color="#3366ff"><u>677316706</u></font></div>
<div><font face="georgia, serif">Email: <u><font color="#3366ff"><a href="mailto:boujnah.mourad@gmail.com" target="_blank">boujnah.mourad@gmail.com</a><br>
</font></u></font><i><span style="font-family:georgia,serif">"Research is to see what everybody else has seen, and to think what nobody else has thought"</span></i><br>
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-- <br>
<div dir="ltr"><font color="#ff0000" face="georgia, serif">Mourad BOUJNAH</font>
<div><font face="georgia, serif">PhD Student in </font><span style="font-family:georgia,serif">laboratory of magnetism and physics of high energy</span></div>
<div><font face="georgia, serif">Faculty of Sciences in Rabat - Morocco</font></div>
<div><font face="georgia, serif">Tel:</font> <font color="#3366ff" face="tahoma, sans-serif"><u>+212 </u></font><font color="#3366ff" face="tahoma, sans-serif"><u>677316706</u></font></div>
<div><font face="georgia, serif">Email: <u><font color="#3366ff"><a href="mailto:boujnah.mourad@gmail.com" target="_blank">boujnah.mourad@gmail.com</a><br>
</font></u></font><i><span style="font-family:georgia,serif">"Research is to see what everybody else has seen, and to think what nobody else has thought"</span></i><br>
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