[Wien] Band structure calculation

[Gavin Abo]

1. The empty error files should be normal [1,2].  The generated empty 
error files are needed by the program so it can determine if something 
killed the executable or not [3].

2. The "LAPW1 - Error" by itself is insufficient.  You need additional 
error information such as an INILPW message [4], traceback (forrtl) 
message [5], etc.  Those can be given in the standard output/error, 
dayfile, etc. [6,7].

[1] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg07743.html
[2] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19354.html
[3] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg05279.html
[4] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12328.html
[5] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17321.html
[6] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17317.html
[7] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15549.html

On 12/9/2019 7:03 AM, Santanu Pathak wrote:
>   In an calculation with PBE xc, energy values are coming without any 
> warning and the error files are generating but are completely empty. 
> Whereas band structure calculation is being interrupted due to lapw1 
> error, shown in follow.
> LAPW1 - Error
> 0.140u 0.015s 0:00.15 100.0%	0+0k 0+5136io 0pf+0w
>
> 1. Why these empty error files are generated at all?
> 2. How can band structure be calculated in this case?
>
> Thank you.
> /
> /
> /Best Regards,/
> /Santanu /
>
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