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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