[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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