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