[Wien] When-get-new-version-of-WIEN2k

2016-08-02 Thread ‪Amir lot‬ ‪ 
Dear Prof. Blaha,As I could understand ( I sent an email for Mr. Jamal) new 
version of IRelast package will support C16 calculations for tetragonal 
symmetry which come with new release of WIEN2k.When will you update WIEN2k for 
new release?Your's,Amir___
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Re: [Wien] Error in initialising GGA+U

2016-08-02 Thread Xavier Rocquefelte 

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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[Wien] Error in initialising GGA+U

2016-08-02 Thread Shakeel Khandy 
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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