[Wien] problem with init_phonon_lapw

Chandrika rcais at cal3.vsnl.net.in
Mon Aug 22 10:31:49 CEST 2005


Hello Wien users,
I have been trying to resolve a problem with phonon lapw (including writing to this site). I would much appreciate any suggestions. 
I have generated a supercell (.d45) file using the software Phonon. The system is cubic SiC ( supercell contains 64 atoms). The input data used were the minimum obtained after volume optimisation with Wien2k (a=b=c= 4.129142 Ang). In Phonon I used : No. of non-eq. elastic: 0
No. of non-eq. displacive particles : 2
Supercell : 2x2x2
The .d45 file was then transferred to Wien2k. 
After running init_phonon_lapw with the options RMT = 1.6 (we got this RMT after volume optimisation)and atom number range 1-64 we get the error :
 Mult not equal Please check outputnn
ityp not equal Please check outputnn
In output nn file I find that the number of inequivalent atoms has changed from 64 to 24.
Please suggest what I could do
Thanks in advance,
Chandrika
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