[Wien] Broadening error in TELNES3

[Gavin Abo]

Caused by a bug in SRC_broadening/broadening.f?

The read statement on line 163 has status (a CHARACTER *11), but 
previous WIEN2k 14.2 had modus (a CHARACTER *4).

On line 164, there is:

       if (modus(1:1).eq.'#'.or.modus(2:2).eq.'#'.or.modus.eq.'       ') 
then

The WIEN2k update page [ 
http://susi.theochem.tuwien.ac.at/reg_user/updates/ ] says:

SRC_broadening: broadening.f (better recognition of comment lines

My guess is that the number of characters the input file could handle 
was increased from 4 to 11 characters, but the check for the header 
counter wasn't changed to:

       if (status(1:1).eq.'#'.or.status(2:2).eq.'#'.or.status.eq.'       
') then

Thus, the '0  lines' for the number of header lines in your output, 
which is likely not the case when you check STO-test.elnes.

On 1/5/2017 1:23 AM, Atsushi Yamaguchi wrote:
>
> Dear WIEN2k users,
>
> An error occurs in x broadening of TELNES3 in WIEN2k_16.1.
>
> The details of the error are as follows.
>
> 0  lines        1014  lines
>
> forrtl: severe (59): list-directed I/O syntax error, unit 47, file 
> /net/h86/WIEN2k/STO-test/STO-test.elnes
>
> Image PC                Routine            Line Source
>
> broadening     000000000042A94A  Unknown               Unknown  Unknown
>
> broadening 0000000000428547  Unknown               Unknown  Unknown
>
> broadening 0000000000404B9B  MAIN__                    201 broadening.f
>
> broadening 0000000000403156  Unknown               Unknown  Unknown
>
> libc.so.6 000000321B41ED1D  Unknown               Unknown  Unknown
>
> broadening 0000000000403059  Unknown               Unknown  Unknown
>
> 0.000u 0.012s 0:00.01 100.0%            0+0k 0+16io 0pf+0w
>
> error: command   /net/h86/home/wien16/WIEN/broadening broadening.def   
> failed
>
> The case.inb file is as follows.
>
> O-K edge of STO
>
> ELNES
>
> 1 1 0
>
> 0.0 1.0 0.0
>
> 0.1558639190 0.1558639190
>
> 1 0.0000000000
>
> 0.1
>
> dummy
>
> 0.00
>
> 0.000
>
> 0.0
>
> Note that x telnes3 is executed successfully, and the ELNES spectrum 
> of unbroaded appears in the plot.
>
> What causes an error?
>
> Thank you.
>
> A. Yamaguchi
>
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