[Wien] error in calculation of eigen value

Gavin Abo gsabo at crimson.ua.edu
Thu Mar 8 13:47:47 CET 2018


This looks like the WIEN2k 17.1 w2web bug reported before [1,2].

Are you using the fixed band.pl and scf.pl from the mailing list [3] or 
band.patch and scf.patch [4] for WIEN2k 17.1?

[1] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16743.html
[2] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16843.html
[3] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16069.html
[4] https://github.com/gsabo/WIEN2k-Patches/tree/master/17.1

On 3/7/2018 8:45 PM, Lalit Mohan wrote:
> My version is 7.1
>
> During execution of band structure task
> at command x lapw1 -band
> i am getting following message
>
> Commandline: *x lapw1 -band *
> Program input is: *""*
>
> At line 75 of file modules_tmp_.F (unit = 5, file = 'root.in1c')
> Fortran runtime error: End of file
> 0.003u 0.000s 0:00.00 0.0%	0+0k 0+0io 0pf+0w
> error: command   /opt/wien2k/lapw1c lapw1.def   failed
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