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: bl...@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at
WWW: http://www.imc.tuwien.ac.at/TC_Blaha
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