You are NOT using the modified file but the old version of symmetry !
The case.outputs file must contain more than just 2 lines with atom coordinates:
DETERMINATION OF POINTGROUP FOR ALL POSITIONS
Al
1 0.000 0.000 0.000
2 3.8180157 6.1497113
Dear Blaha
I have copied this file and complied it. But still i am getting this error.
I checked with diffident version 09.2, 10.1, and 11.1 all of them were
doing same thing.
Please tell me if i have to do something more
Thank you very much
Rostam
2011/5/19 Peter Blaha pblaha at
I have copied this file and complied it. But still i am getting this error.
Did you copy the new executable ???
File copied.
cd $WIENROOT/SRC_symmetry
make
cp symmetry ..
I checked with diffident version 09.2, 10.1, and 11.1 all of them were
doing same thing.
Please tell me if i have to do
Dear Blaha
First of all, Thank you for your quick reply.
I have done all the steps you mentioned in the previous e-mail.
Unfortunately i am getting same error.
Best wishes
Rostam
On Mon, May 23, 2011 at 4:32 PM, Peter Blaha
pblaha at theochem.tuwien.ac.atwrote:
I have copied this file and
Send me your case.outputst file to my private email.
Am 23.05.2011 16:53, schrieb Rostam Golesorkhtabar:
Dear Blaha
First of all, Thank you for your quick reply.
I have done all the steps you mentioned in the previous e-mail.
Unfortunately i am getting same error.
Best wishes
Rostam
On
Dear all WIEN2k user
I have a problem during the initialization of very simple structure. this is
my structure:
Al
CXZ LATTICE,NONEQUIV.ATOMS: 1 12 C2/m
RELA
7.636043 6.156375 7.636043 90.00 90.0 138.091152
ATOM 1: X=0. Y=0. Z=0.
NOT DETERMINE LOCAL ROTATION MATRIX
Dear all WIEN2k user
I have a problem during the initialization of very simple structure. this is
my structure:
Al
CXZ LATTICE,NONEQUIV.ATOMS: 1 12 C2/m
RELA
7.636043 6.156375 7.636043 90.00 90.0 138.091152
ATOM 1: X
at zeus.theochem.tuwien.ac.at] *On Behalf Of *Rostam
Golesorkhtabar
*Sent:* Thursday, May 19, 2011 2:07 PM
*To:* Wien at zeus.theochem.tuwien.ac.at
*Subject:* [Wien] COULD NOT DETERMINE LOCAL ROTATION MATRIX
Dear all WIEN2k user
I have a problem during the initialization of very simple structure
Hi,
I could verify your problem.
Symmetry was not adapted for such a simple monoclinic CXZ case (with only one
atom at the origin).
Replace rstruc.f in SRC_symmetry by the attached file and recompile.
Thanks for reporting
Am 19.05.2011 10:36, schrieb Rostam Golesorkhtabar:
Dear all WIEN2k
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