Where in the calculation did the stop message (stop error?) occur? After
orb like in the post at:
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg09135.html
If you search the mailing list archive [
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/maillist.html
], I
Do you have an inversion center in your space group?
If yes, you should use a case.indmc file and not case.indm.
Cheers
Xavier
Le 04/08/2016 à 06:36, Shakeel Khandy a écrit :
Dear Xavier
I tried as you suggested, but only case.inorb got created and next it
showed again the same message. Then
Dear Xavier
I tried as you suggested, but only case.inorb got created and next it
showed again the same message. Then i manually created the case.indm file,
the scf runs only a single cycle . Thereafter showing a Stop message
Thanks
On Tue, Aug 2, 2016 at 1:45 PM, Xavier Rocquefelte <
xavier.ro
Dear Shakeel
You must create two files when initializing a GGA+U (or LDA+U)
calculation, i.e. case.inorb and case.indm (or case.indmc if no
inversion center in the space group).
Normally when you start such a calculation from the w2web interface, the
interface open a template file to allow y
Dear Users,
I have tried to run the GGA+U on FeVTiAl, After running a normal GGA cycle
i initialised for GG+ U, But it showed an error message as
Can't read file FeVTiAl_u.indmc.
Only *FeVTiAl.inorb* file is created and then .indm is missing
Please help me to sort out this
With Kind Regards
Sh
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