[Wien] Error in Fermi surface for GGA+U+SOC calculations

[Gavin Abo]

I tried the files you sent me.

When I click on the "ErrorInfo" button, it gives me:

At line 125 of file wn_readbakgegn.f (unit = 8, file = 'case.outputkgen')
Fortran runtime error: Bad integer for item 1 in list input

Based on the XCrySDen mailing list post for that error at:

http://www.democritos.it/pipermail/xcrysden/2015-December/001788.html

It looks like the "weights of k-points" and sum of the "NUMBER OF 
K-POINTS" should match.

However, when I look at your case.outputkgen, it look like their are 126 
"weights of k-points".

Your case.output1up seems to have 152 when the multiple "NUMBER OF 
K-POINTS" lines are summed together (instead of the matching 126).

Maybe more case.outputso_* files were produced at some point in your 
calculation.  So you maybe doing a cat of too many case.outputso_* files.

For example, if you had case.outputso_1 ... case.outputso_10 giving 
152.  It may be that only case.outputso_1 ... case.outputso_8 should be 
combined using cat to get 126 in case.output1up.  The case.outputso_9 
and case.outputso_10 giving a sum of 26 for "NUMBER OF K-POINTS" may be 
from some other calculation at some point.

On 8/13/2018 11:14 AM, Anup Shakya wrote:
> Dear Prof. Blaha,
>
> Sorry to disturb you again. I have followed all the steps as suggested 
> by you.
>
> x lapw1 -up -p
> x lapw1 -dn -p
> x lapwso -orb -up -p
>
> I have concatenated all the case.output files into a single file 
> case.output1up
> then performed x lapw2 -so -fermi -up -p, opened xcrysden and clicked 
> Render Fermi surface. I still get an error
>
> ERROR: while executing exec/usr/lib/xcrysden/wn_readbakgen bakgen.def
>
> I created a new directory and performed the calculations from scratch 
> again but still the error persists. I have done non magnetic GGA+SOC+U 
> calculations. Does the command change for this type of calculations.
>
>
> I would be grateful to you if you could suggest me where I went wrong. 
> I did search the previous posts but its not helpful for this problem.
>
> Anup Pradhan Sakhya

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