[Wien] 'DSTART'error
fatemeh.mirjani
f_mirjani at ph.iut.ac.ir
Sat Oct 18 11:35:37 CEST 2008
I copy in1 & in2 in in1c & in2c but a new error is generated:
'ROTDEF' - no symmetry operation found.
'ROTDEF' - for jatom, index 1 2
'ROTDEF' - atomposition of jatom 0.0000000 0.0000000 0.0000000
'ROTDEF' - atomposition of index 0.2500000 0.2500000 0.2500000
Would you please help me?
----- Original Message -----
From: "fatemeh.mirjani" <f_mirjani at ph.iut.ac.ir>
To: "wien" <wien at zeus.theochem.tuwien.ac.at>
Sent: Saturday, October 18, 2008 12:27:40 PM (GMT+0330) Auto-Detected
Subject: 'DSTART'error
Dear all users ;
I want ot use a non-reduced kmesh in my case. for example when the mesh is 2*2*2 I want to have 8 kpoints.
I create case.struct with just one symmetry operation (the identity) and run kgen -c (with no inversion)
but dstart has error:
'DSTART' - can't open unit: 15
'DSTART' - filename: test.in2c
'DSTART' - status: old form: formatted
What should I do?
Thanks for your guidelines.
Fatemeh
--
+------------------------------------------------------------------------------+
|Fatemeh Mirjani | Email: f_mirjani at ph.iut.ac.ir |
|Computational Condensed Matter Research Lab. | Tel/Fax Office: +98311-3913746 |
|ICTP Affiliated Center in Isfahan, | Tel Lab.: +98311-3913731 |
+----------Physics Department, Isfahan University of Technology, Iran----------+
--
+------------------------------------------------------------------------------+
|Fatemeh Mirjani | Email: f_mirjani at ph.iut.ac.ir |
|Computational Condensed Matter Research Lab. | Tel/Fax Office: +98311-3913746 |
|ICTP Affiliated Center in Isfahan, | Tel Lab.: +98311-3913731 |
+----------Physics Department, Isfahan University of Technology, Iran----------+
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