[Wien] error in lapw2

[Gavin Abo]

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 read when it 
should have been a real number.

In case.energy, there are lines like:

             1  -3.42926916127842
             2  -3.42926916127841
             ...

The "line 60" in the error message indicates that it is reading the 
second column containing the eigenvalues 
[http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09668.html]. 
So there is most likely a problem with one of the eigenvalues. Do you 
see any strange characters in q.energy instead of a real number?

On 12/18/2013 9:31 AM, berber mo wrote:
> Dear all users.
> I install the latest version of WIEN2k (13.1)
> I try to calculate the optic properties :
> 1-x kgen (with 20000)
> 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 runtime error: Bad real number in item 0 of list input
> 2.2u 0.0s 0:02.29 99.5% 0+0k 0+1904io 0pf+0w
> error: command   /home/berber/wien/lapw2c lapw2.def   failed
> I  waiting for your help
> best regards

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20131218/2c0cd677/attachment.htm>