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.' ')
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:
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
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
The case.inb file is as follows.
O-K edge of STO
1 1 0
0.0 1.0 0.0
Note that x telnes3 is executed successfully, and the ELNES spectrum
of unbroaded appears in the plot.
What causes an error?
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