[Wien] Broadening error in TELNES3
MCDERMOTT Eamon 250772
Eamon.MCDERMOTT at cea.fr
Wed Jan 18 15:33:18 CET 2017
In a slightly related bug, my telnes3 isn't writing an E0 parameter when it
overwrites the case.inb file, which is now required. A. Yamaguchi below has
a valid case.inb, but I imagine it is adapted from SRC_templates after
telnes is run.
This results in an error in 'broadening.error':
'BROADE' - input file has wrong format or is corrupt!
The attached patch for SRC_telnes3 will have it write the old default of E0
= 0, though you may instead want E0=8.00 as in the new case.inb, or to have
a value read out of case.innes or w2web
--
Eamon McDERMOTT
Postdoc – EELS spectra simulation
Département des Technologies Silicium
Laboratoire d’Electronique et de Technologie de l’Information
eamon.mcdermott at cea.fr
Leti, technology research institute
Commissariat à l’énergie atomique et aux énergies alternatives
T. +33 4 38 78 18 48 F. +33 4 38 78 52 73 M. +33 7 68 32 93 52
www.leti.fr | Leti is a member of the Carnot Institutes network
-----Original Message-----
From: Wien [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of
Peter Blaha
Sent: Tuesday, January 10, 2017 14:01
To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
Subject: Re: [Wien] Broadening error in TELNES3
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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