[Wien] COULD NOT DETERMINE LOCAL ROTATION MATRIX

2011-05-24 Thread Peter Blaha
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

[Wien] COULD NOT DETERMINE LOCAL ROTATION MATRIX

2011-05-23 Thread Rostam Golesorkhtabar
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

[Wien] COULD NOT DETERMINE LOCAL ROTATION MATRIX

2011-05-23 Thread Peter Blaha
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

[Wien] COULD NOT DETERMINE LOCAL ROTATION MATRIX

2011-05-23 Thread 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 Mon, May 23, 2011 at 4:32 PM, Peter Blaha pblaha at theochem.tuwien.ac.atwrote: I have copied this file and

[Wien] COULD NOT DETERMINE LOCAL ROTATION MATRIX

2011-05-23 Thread Peter Blaha
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

[Wien] COULD NOT DETERMINE LOCAL ROTATION MATRIX

2011-05-19 Thread Rostam Golesorkhtabar
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.

[Wien] COULD NOT DETERMINE LOCAL ROTATION MATRIX

2011-05-19 Thread Ghosh SUDDHASATTWA
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

[Wien] COULD NOT DETERMINE LOCAL ROTATION MATRIX

2011-05-19 Thread Rostam Golesorkhtabar
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

[Wien] COULD NOT DETERMINE LOCAL ROTATION MATRIX

2011-05-19 Thread Peter Blaha
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