Where in the calculation did the stop message (stop error?) occur? After
orb like in the post at:
If you search the mailing list archive [
], I think you will find that a majority of the users' problems with +U
calculations come from not adequately setting one or more of the
natorb, number of 'iatom nlorb, lorb' lines, and number of 'U J' lines
'number of atoms for which density matrix is calculated' and 'index of
1st atom' in indm(c)
On 8/3/2016 10:36 PM, Shakeel Khandy wrote:
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
On Tue, Aug 2, 2016 at 1:45 PM, Xavier Rocquefelte
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.
Le 02/08/2016 à 09:27, Shakeel Khandy a écrit :
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
Wien mailing list
SEARCH the MAILING-LIST at: