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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