[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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20050822/572fe51b/attachment.html
More information about the Wien
mailing list