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 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.rocquefe...@univ-rennes1.fr
<mailto:xavier.rocquefe...@univ-rennes1.fr>> wrote:
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 you to
create properly the case.indm file.
How did you proceed? Look at the userguide and the manual of Pawel
Novak in the website. You will find more information.
Cheers
Xavier
Le 02/08/2016 à 09:27, Shakeel Khandy a écrit :
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
Shakeel
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