The merit of Boltztrap is that it can get the thermopower without the
relaxation time (tau)
[http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg05038.html],
but this is under the assumption that tau acts as an 'arbitrary'
constant [http://arxiv.org/abs/cond-mat/0602203v1].
The
Dear all users.
I install the latest version of WIEN2k (13.1)
I try to calculate the optic properties :
1-x kgen (with 2)
2-x lapw1 -c
3-change fermi in place tot (case.in2c)
4-x lapw2 -c -fermi
and I get this error
At line 60 of file fermi_tmp_.F (unit = 30, file = 'q.energy')
Fortran
The error is telling you that something is mostly likely wrong with your
q.energy file.
More specifically, if I remember correctly, you are using gfortran. What
I can tell you is that the error Fortran runtime error: Bad real number
in item 0 of list input usually happens if a character is
Please repeat the calculations, but use the original case.in2c file
(maybe you made an error during editing this file).
Then do:
x kgen (2)
x lapw1(you don't need -c, this is done automatically)
x lapw2 -fermi(do NOT edit case.in2c before)
On 12/18/2013 05:31 PM, berber mo
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