[Wien] Broadening error in TELNES3

[Peter Blaha]

Yes, there is a severe bug in broadening.f of WIEN2k_16/SRC_broadening:
The corrected part of the code should look like:

....

! ******************* READING THE SPECTRUM 
***************************************

!     first scan the file to count the header lines :
       nimax=0
       header=0
   1   read(47,'(a11)',end=2) status
       if (status(1:1).eq.'#'.or.status(2:2).eq.'#'.or.status.eq.' 
     ') then
....

In the last line  status has been changed against modus.

I'm reading now the variable  "status", and thus we need to check the 
content of "status and not of "modus".

Thanks for the report and the fix.

Regards

I'm reading now into the
On 01/10/2017 08:04 AM, Gavin Abo wrote:
> 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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-- 

                                       P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/TC_Blaha
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