[Pw_forum] LO-TO splitting in dynmat.x
Bipul Rakshit
bipulrr at gmail.com
Thu Apr 28 09:27:11 CEST 2011
Dear users,
I want to get LO-TO splitting, using dynmat.x. Following is my input file (
dynmat.in).
&input
fildyn='ZnO.dyn1',
asr='crystal', amass(1)=65.39, amass(2)=15.9994,
q(1)=0.0, q(2)=0.0, q(3)=0.00,
filout='dynmat.out',
filxsf='dynmat.axsf',
/
After running dynmat.x < dynmat.in
command it gives the output something like that
Reading Dynamical Matrix from file ZnO.dyn1
...Force constants read
...epsilon and Z* read
Acoustic Sum Rule: || Z*(ASR) - Z*(orig)|| = 0.750479E-03
Acoustic Sum Rule: ||dyn(ASR) - dyn(orig)||= 0.660223E-02
A direction for q was not specified:TO-LO splitting will be absent
So plz tell me where to specify the direction in dynmat.in file, to get the
LO-TO splitting.
--
Bipul Rakshit
Research Associate,
S N Bose Centre for Basic Sciences,
Salt Lake,
Kolkata 700 098
India
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110428/86162d4b/attachment.htm
More information about the Pw_forum
mailing list