[Wien] symmetry converts hexagonal structure to orthorhombic structure

2012-04-30 Thread MingWenmei
://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120430/d9abeb55/attachment.htm -- next part -- A non-text attachment was scrubbed... Name: testql.struct Type: application/octet-stream Size: 2106 bytes Desc: not available URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien

[Wien] Generating Monoclinic base-centered, unique b-axis (space Group: C2 (Number:5)) structure

2012-04-30 Thread Bheema Lingam Chittari
://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120430/281192e9/attachment.htm

[Wien] Generating Monoclinic base-centered, unique b-axis (space Group: C2 (Number:5)) structure

2012-04-30 Thread Peter Blaha
Interchange b and c, beta and gamma and all v and w coordinates. Am 30.04.2012 07:12, schrieb Bheema Lingam Chittari: Dear Wein2k user's I am facing difficulty to generate Monoclinic base-centered, unique b-axis (space Group: C2 (Number:5)) structure,

[Wien] symmetry converts hexagonal structure to orthorhombic structure

2012-04-30 Thread Peter Blaha
You created somehow a supercell, but you have a strange b-lattice parameter: 7.59395 7.59396 155.16510 90.0 90.0 120.0 Is it intended that a and b differ by 0.1 If you make them identical, everything works. If you want them different, make them clearly different,

[Wien] MPI parallel execution take much time than nonparallel on the same case on the multiprosesor single machine

2012-04-30 Thread hassan jamnejad
www.numis.northwestern.edu 1-847-491-3996 Research is to see what everybody else has seen, and to think what nobody else has thought Albert Szent-Gyorgi -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120430

[Wien] Generating Monoclinic base-centered, unique b-axis (space Group: C2 (Number:5)) structure

2012-04-30 Thread Bheema Lingam Chittari
://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120430/4d7a2d44/attachment.htm

[Wien] Generating Monoclinic base-centered, unique b-axis (space Group: C2 (Number:5)) structure

2012-04-30 Thread Peter Blaha
5-B2 is the same as 5-C2, only with interchanged axes. Am 30.04.2012 12:16, schrieb Bheema Lingam Chittari: Dear sir, Thank you sir for the reply, But even though I interchange the b and c, beta and gamma and all v and w coordinates, I could not able to generate actual

[Wien] Commandline: x nn

2012-04-30 Thread Ramkumar Thapa
-- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120430/b1500bb4/attachment-0001.htm

[Wien] plz help required

2012-04-30 Thread arqum hashmi
. Thanks and Regards Arqum Hashmi -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120430/4e482124/attachment.htm