[Wien] problem_phonon_lapw

ritabrata bhowmick rito at rcais.res.in
Fri Mar 20 14:07:46 CET 2009


Wien Users,
                    I have a problem with phonon_lapw. The system is kaolinite i,e triclinic (space group 1_P1_)  a=5.155, b=8.945, c=7.405 and α=91.7, β=104.862, γ=89.822. The system is a supercell  (1x1x1) with 34 atoms. The .d45 file is transferred to WIEN2k with the above input .After init_phonon_lapw 204 cases are generated and case_100 to case_204 does not contain any structure file.I don’t know whether this is an error.

Please suggest a solution to this problem.
Thank you.
  
                                                                                           Ritabrata



More information about the Wien mailing list