[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

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

[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