initially my space group is Fm3m => Phonopy needs case.struct with P
lattice to work correctly [1, 2].
[1] https://sourceforge.net/p/phonopy/mailman/message/25001819/
[2] http://atztogo.github.io/phonopy/wien2k.html
On 4/27/2016 2:59 AM, Rajneesh Chaurasiya wrote:
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...
_ __ | |__ ___ _ __ ___ _ __ _ _
| '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | |
| |_) | | | | (_) | | | | (_) || |_) | |_| |
| .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, |
|_| |_| |___/
1.10.0
Python version 2.7.11
Creating displacements
Settings:
Supercell: [2 2 2]
Spacegroup: C2/m (12)
Number of non-equivalent atoms in BP.structS-001: 80
Number of non-equivalent atoms in BP.structS-002: 80
Number of non-equivalent atoms in BP.structS-003: 52
Number of non-equivalent atoms in BP.structS-004: 52
Number of non-equivalent atoms in BP.structS-005: 80
Number of non-equivalent atoms in BP.structS-006: 52
Number of non-equivalent atoms in BP.structS-007: 80
Number of non-equivalent atoms in BP.structS-008: 52
Number of non-equivalent atoms in BP.structS-009: 80
Number of non-equivalent atoms in BP.structS-010: 80
Number of non-equivalent atoms in BP.structS-011: 52
Number of non-equivalent atoms in BP.structS-012: 52
Number of non-equivalent atoms in BP.structS-013: 80
Number of non-equivalent atoms in BP.structS-014: 80
Number of non-equivalent atoms in BP.structS-015: 80
Number of non-equivalent atoms in BP.structS-016: 80
Number of non-equivalent atoms in BP.structS-017: 80
Number of non-equivalent atoms in BP.structS-018: 80
disp.yaml and supercells have been created.
_
___ _ __ __| |
/ _ \ '_ \ / _` |
| __/ | | | (_| |
\___|_| |_|\__,_|
--
Thanks & Regards
Rajneesh Chaurasiya
Junior Research Fellow
IIT,Jodhpur, India
Mob. No. +91-9584499697
+91-7610950803
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