Re: [Wien] energy

  Dear Prof. Peter Blaha,Thank you for your reply and the valuable comment. I intend to use the Berry phase approach for a polar metal. But unfortunately, if the bands cross the Fermi level, the current Berry phase approach fails. Thus, If I can separate the bands into non-crossing (or better to

Re: [Wien] The results of the 2Doptimize package

Thank you Prof Blaha for these guidelines . They will be of great benefit for me. Best regards -- Mr: A.Reggad Laboratoire de Génie Physique Université Ibn Khaldoun - Tiaret Adresse: BP 144 AL ATTAF AIN DEFLA Tel: +213(0)561861963 Algerie ___ Wien mai

[Wien] installing mpich and fftw before installing wien2k

Dear Wien2k users I just want to know why  fftw and mpich should be installed before installing wien2k12.Are they necessary for doing the calculation parallel?  should I install Mpich and Fftw according to this fact that I want to do the calculation in a single core?Best RegardsSahraii

[Wien] installing two versions of wi2n2k together

Dear Wien2k usersI have alraedy installed the wien2k 11 on my computer, As I want to have two versions of wien2k together I am trying to install wien2k12 too.I have installed wien12 but I can't do any calculation with it. I don't know what is the problem? Could you please help me to solve my prob

Re: [Wien] Tr : Boltztrap with symmetry operation "inversion"!

really, thanks. Mr: A.Reggad  for ur answer, i thought that inversion symmetry operation, leads to non-electrical conduction!.  i know how calculate transport properties. thanks again. best wishes.  ** Nacir GUECHI Dr. Physique de la matière sol