Dear Gavin and Prof. Laurence
I forgot the thumb rule of DIR name.
I was using some other scripts and I forgot to rename the file. Its working
now.
Thank you very much.
Bhamu
On Fri, Feb 17, 2017 at 9:08 AM, Gavin Abo wrote:
> Why is case.struct from your directory listing (with ls) in the d
Why is case.struct from your directory listing (with ls) in the
directory xyz?
As you know, the directory name and filename must match [
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg13662.html ].
case.struct in directory case
or
xyz.struct in directory xyz
On 2/16/2017 8:
That is for the first error. You probably have a format error in your file
for the second error.
---
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
http://www.numis.northwestern.edu
Corrosion in 4D http://M
Change the character*80 on line 13 to character*120 -- you possibly have a
long file name. Recompile pairhess and try again.
---
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
http://www.numis.northwestern.
Dear Gavin
Previously, I was tryied "x struct2xyz case.struct" and "struct2xyz
case.struct" but I got the same error that I mentioned in my previous
email.
Now, I tried the same command as you used but now getting similar/same
error.
Please have alook:
kcbhamu@Lenovo-B570:~/xyz$ *ls*
*case.stru
I tried the case.struct file that you sent and followed the advice in
the post at the link you sent. However, I'm not seeing the error that
you report:
username@computername:~/wiendata/case$ cat $WIENROOT/WIEN2k_VERSION
WIEN2k_16.1 (Release 12/12/2016)
username@computername:~/wiendata/case$ ls
Dear Wien2k Users
I am trying to convert my struct file into xyz format but I am getting
below error:
forrtl: severe (66): output statement overflows record, unit -5, file
Internal Formatted Write
Image PCRoutineLineSource
struct2xyz 0
We are focusing on the Ni edges, and want to compare several different
compounds so relative positions etc matter. From reading txspec.f it looks
as if for O the effect should be small, but I don't see justification for
the Ni valence states being used.
Maybe someone has tested this previously in
If this is O-K edge, then one can keep NE in in2 file constant and
neutralize in mixer (inm).
I think this option is mentioned somewhere for cases when the first
unoccupied states have a very wrong character as supposed from the
dipole selection rule.
Am 16.02.2017 um 00:38 schrieb Laurence Ma
Hi,
Sorry for a long question.
What I want to do is find out parity eigenvalues of wave functions (with
SOC turned on) at 8 time reversal invariant points for space groups with
non-symmporphic group operations. I've tried a few workaround without luck.
x irrep does not work for k-points on the su
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