[Wien] (no subject)

2011-10-07 Thread Malgorzata Bukala
estimating the relaxation time from first principles is a hard problem. - David -Original Message- From: wien-bounces at zeus.theochem.tuwien.ac.at [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Malgorzata Bukala Sent: Thursday, October 06, 2011 10:32 AM To: wien

[Wien] (no subject)

2011-10-06 Thread Malgorzata Bukala
Dear users of Wien2k, I have a question about BoltzTraP code. In this program to simplify the Boltzmann equation the relaxation time approximation is adopted and relaxation time is kept constant. But what is the value of this parameter? Margo -- next part -- An HTML

[Wien] Fw: BoltzTraP - case.intrans

2011-09-26 Thread Malgorzata Bukala
Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at]quot; im Auftrag von quot;Malgorzata Bukala [bukala at ifpan.edu.pl] Gesendet: Freitag, 23. September 2011 15:32 Bis: wien at zeus.theochem.tuwien.ac.at Betreff: [Wien] Fw: BoltzTraP - case.intrans

[Wien] BoltzTraP - case.intrans

2011-09-08 Thread Malgorzata Bukala
Dear users of Wien2k, I have a question about one of the input files of BoltzTraP code , namely case.intrans. According to user guide of this program, there are to two schemes to obtain DOS: HISTO/TETRA (histogram/thetrahedron sampling). I want to do my calculations with TETRA scheme. But

[Wien] BoltzTraP

2011-07-20 Thread Malgorzata Bukala
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