Dear Sir,
I have computed the phonon spectrum of example of NaCl and SrTiO3
successfully now when i started the new calculation. in that calculation i
construct the case.struct file and after initialization i make a supercell
(2 2 2) and create a displacement then it change change the space group.
initially my space group is Fm3m and after creating the displacement it
become C2/m. I thing some thing is happening in a unusual way so any one
can help?
The procedure which i follow.
makestruct..
cp init.struct BP.struct
init_lapw
phonopy --wien2k -c BP.struct -d --dim="2 2 2"
at this steps the erorrs looks like...
--
Thanks & Regards
Rajneesh Chaurasiya
Junior Research Fellow
IIT,Jodhpur, India
Mob. No. +91-9584499697
+91-7610950803
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