[Wien] BoltzTraP

[Malgorzata Bukala]

Thank you for your reply. You were right, now problem is solved.
Best regards,
Margo
  ----- Original Message ----- 
  From: Gregory Pomrehn 
  To: WIEN2k users 
  Sent: Wednesday, July 20, 2011 3:53 AM
  Subject: Re: [Wien] BoltzTraP


  In case.intrans, do you have specified NOCALC instead of CALC?   I think if NOCALC is specified, it looks to case.engre for the expansion coefficients. 


  Greg




  2011/7/19 Malgorzata Bukala <bukala at ifpan.edu.pl>

    Dear users of  Wien2k,
    I was going to use BoltzTraP code to study the transport properties. User guide of this program says that to run the program I must have three files, i.e. case.intrans, case.energy and case.struct. But when I try to run BoltzTraP code I receive an error message connected with the file case.engre. What is this file? It is necessary to run the BoltzTraP? 
    Margo

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