[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 (

    asr='crystal',  amass(1)=65.39, amass(2)=15.9994,
     q(1)=0.0, q(2)=0.0, q(3)=0.00,

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
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