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Thank you Prof Blaha,</div>
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I tried to do it right, but it always stops after lapw0 in the second iteration</div>
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This is a compilation of what I did;</div>
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--------------------------</div>
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**Gd2O3 struct;</div>
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A=B=C=10.809A</div>
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space group IA-3 206</div>
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Atom positions</div>
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Gd; 0 0 0</div>
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0.28243 0 0.25</div>
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O; 0.0982 0.329 0.1255</div>
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<br>
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**after initiating I did init_orb -orb</div>
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with</div>
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Gd 3 0.338 0</div>
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<br>
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**Error after running</div>
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more uporb.error </div>
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Error in Vorb</div>
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<br>
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**log</div>
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> (init_lapw) options: -b -sp</div>
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vie feb 28 10:15:45 CST 2025> (x) nn</div>
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vie feb 28 10:15:45 CST 2025> (x) sgroup</div>
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vie feb 28 10:15:46 CST 2025> (x) symmetry</div>
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vie feb 28 10:15:46 CST 2025> (x) lstart -d</div>
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vie feb 28 10:15:46 CST 2025> (x) kgen -d</div>
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vie feb 28 10:15:46 CST 2025> (x) dstart -p</div>
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vie feb 28 10:15:47 CST 2025> (x) dstart -up -p</div>
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vie feb 28 10:15:49 CST 2025> (x) dstart -dn -p</div>
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> (runsp) options: -orb -p -NI</div>
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vie feb 28 10:17:29 CST 2025> (x) lapw0 -p</div>
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vie feb 28 10:17:37 CST 2025> (x) lapw1 -up -p -orb</div>
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vie feb 28 10:23:37 CST 2025> (x) lapw1 -dn -p -orb</div>
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vie feb 28 10:29:34 CST 2025> (x) lapw2 -up -p -orb</div>
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vie feb 28 10:30:24 CST 2025> (x) sumpara -up -d</div>
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vie feb 28 10:30:25 CST 2025> (x) lapw2 -dn -p -orb</div>
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vie feb 28 10:30:57 CST 2025> (x) sumpara -dn -d</div>
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vie feb 28 10:30:57 CST 2025> (x) lcore -up</div>
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vie feb 28 10:30:57 CST 2025> (x) lcore -dn</div>
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vie feb 28 10:30:57 CST 2025> (x) mixer -orb</div>
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vie feb 28 10:30:57 CST 2025> (x) lapw0 -p</div>
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vie feb 28 10:31:05 CST 2025> (x) orb -up -p</div>
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**tail nohup.out</div>
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SUMPARA END</div>
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CORE END</div>
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CORE END</div>
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MIXER END</div>
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in cycle 2 ETEST: 0 CTEST: 0</div>
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LAPW0 END</div>
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grep: No existe correspondencia.</div>
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> stop error</div>
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Some input error, but we do not know which one ....</div>
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<br>
Check case.inorb and case.indm(c).<br>
<br>
Did you run it first with a different indm/inorb ? Then you might have<br>
an invalid case.dmatup/dn .....<br>
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