Well, I'm afraid you made some error which we do not know since you
never send us all your commands.
Eventually, edit $WIENROOT/runsp and put -xf in the first line. This
gives you a lot of output, but one can trace what happens towards the
end and where it happens. (Eventually you also need to do this with
$WIENROOT/x).
Am 12.07.2023 um 19:50 schrieb delamora:
Prof Blaha,
Thank for your reply;
----------
Did you check case.inorb and indmc ?
***yes, they seem fine
Check case.dmatup and dn.
***I do not know what to check, but they seem right
Can you use the grep command on the commandline ?
***yes
Am 12.07.2023 um 04:30 schrieb delamora:
I am running a complicated structure Gd_1.25 Sr_0.75 NiO_4
So I have the
struct file
then I initiate the calculation
then I run
init_orb -orb
So with this it should run correctly
so I put
nohup runsp -orb -p &
it stops at the second iteration, after lapw0;
-----
LAPW0 END
grep: No existe correspondencia.
----- => grep: there is no correspondence
just when it starts orb;
----
mar 11 jul 2023 20:05:42 CST> (x) lapw0 -p
mar 11 jul 2023 20:06:00 CST> (x) orb -up -p
----
I am running the 23.2 version
the system has no inversion
Pablo
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