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<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);" class="elementToProof">
Prof Blaha,</div>
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Thank for your reply;<br>
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<p style="margin-top: 0px; margin-bottom: 0px;" class="elementToProof">Did you check case.inorb and indmc ?</p>
<p style="margin-top: 0px; margin-bottom: 0px;" class="elementToProof">***yes, they seem fine<br>
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<p style="margin-top: 0px; margin-bottom: 0px;" class="elementToProof">Check case.dmatup and dn.</p>
<p style="margin-top: 0px; margin-bottom: 0px;" class="elementToProof">***I do not know what to check, but they seem right<br>
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<p style="margin-top: 0px; margin-bottom: 0px;" class="elementToProof"><br>
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<p style="margin-top: 0px; margin-bottom: 0px;" class="elementToProof">Can you use the grep command on the commandline ?</p>
<p style="margin-top: 0px; margin-bottom: 0px;" class="elementToProof">***yes<br>
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<div class="x_moz-cite-prefix">Am 12.07.2023 um 04:30 schrieb delamora:<br>
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I am running a complicated structure Gd_1.25 Sr_0.75 NiO_4</div>
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So I have the <br>
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struct file</div>
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then I initiate the calculation <br>
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then I run <br>
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init_orb -orb</div>
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So with this it should run correctly</div>
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so I put</div>
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nohup runsp -orb -p &</div>
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it stops at the second iteration, after lapw0;</div>
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-----<br>
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LAPW0 END
<div class="x_ContentPasted1">grep: No existe correspondencia.</div>
<div class="x_ContentPasted1">----- => grep: there is no correspondence</div>
<div class="x_ContentPasted1">just when it starts orb;</div>
<div class="x_ContentPasted1">----<br>
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mar 11 jul 2023 20:05:42 CST> (x) lapw0 -p
<div class="x_ContentPasted2">mar 11 jul 2023 20:06:00 CST> (x) orb -up -p</div>
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<br>
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I am running the 23.2 version</div>
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the system has no inversion</div>
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<br>
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Pablo<br>
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<br>
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<pre class="x_moz-quote-pre">_______________________________________________
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<pre class="x_moz-signature" cols="72">--
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Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
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