[Wien] init phonon lapw error
Chandrika
rcais at cal3.vsnl.net.in
Fri Jul 29 11:24:45 CEST 2005
Dear Dr Blaha,
I am sorry to have to trouble you with my problem. I have not received any suggestions to two mails that I sent to this mailing list. Perhaps you would know the answer. The problem is as follows :
I am trying to run init_phonon_lapw with a supercell (2x2x2) of cubic SiC constructed with Phonon. I transferred the .d45 file to Wien2k and ran init_phonon-lapw and got the error message :
Mult not equal Please check outputnn
ityp not equal Please check outputnn
In Phonon I used 'Number of non-equivalent displacive particles" = 2 and 'Number of non-equivalent elastic particles" = 0, Cell dimensions were the minimum obtained from Wien2k volume optimisation, displacement for HF forces + 0.025 Ang.
Can anybody please suggest how I could correct this.
Thank you in advance,
Chandrika
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