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<p>Did you check case.inorb and indmc ?</p>
<p>Check case.dmatup and dn.</p>
<p><br>
</p>
<p>Can you use the grep command on the commandline ?</p>
<p><br>
</p>
<p><br>
</p>
<div class="moz-cite-prefix">Am 12.07.2023 um 04:30 schrieb
delamora:<br>
</div>
<blockquote type="cite"
cite="mid:SN6PR06MB5311726A8260F0F41274EE2BCB36A@SN6PR06MB5311.namprd06.prod.outlook.com">
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<div style="font-family: Calibri, Arial, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0);" class="elementToProof">
I am running a complicated structure Gd_1.25 Sr_0.75 NiO_4</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0);" class="elementToProof">
So I have the <br>
</div>
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struct file</div>
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then I initiate the calculation <br>
</div>
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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>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif;
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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>
</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0);" class="elementToProof
ContentPasted0 ContentPasted1 ContentPasted2">
LAPW0 END
<div class="ContentPasted1">grep: No existe correspondencia.</div>
<div class="ContentPasted1">----- => grep: there is no
correspondence</div>
<div class="ContentPasted1">just when it starts orb;</div>
<div class="ContentPasted1">----<br>
</div>
mar 11 jul 2023 20:05:42 CST> (x) lapw0 -p
<div class="ContentPasted2">mar 11 jul 2023 20:06:00 CST> (x)
orb -up -p</div>
----</div>
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font-size: 12pt; color: rgb(0, 0, 0);" class="elementToProof
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<br>
</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0);" class="elementToProof
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I am running the 23.2 version</div>
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font-size: 12pt; color: rgb(0, 0, 0);" class="elementToProof
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the system has no inversion</div>
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font-size: 12pt; color: rgb(0, 0, 0);" class="elementToProof
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<br>
</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0);" class="elementToProof
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Pablo<br>
</div>
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font-size: 12pt; color: rgb(0, 0, 0);" class="elementToProof
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<br>
</div>
<br>
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