Dear all Wien users,
I am a new Wien user.I want to calculate Al2O3 supercell with vacuum slab in Wien2k.Basic inputs for ground state calculation of Al2O3(rhombohedra system) are given below:
Space group: 167 R-3c
Cell parameters: 4.7626 4.7626 13.0032 ; 90.00 90.00 90.00
Positions:
Al: 0.14807920 0.14807920 0.14807920
0.64807920 0.64807920 0.64807920
0.35192080 0.35192080 0.35192080
0.85192080 0.85192080 0.85192080
O: 0.9437520 0.5562480 0.250000
0.5562480 0.250000 0.9437520
0.250000 0.9437520 0.5562480
0.0562480 0.4437520 0.750000
0.4437520 0.7500000 0.0562480
0.7500000 0.0562480 0.9437520
I have to change the struct file in hexagonal form to produce the supercell in Wien.I have tried several times with diff inputs. But space group does not support. I chages from its original value(167 R-3c) to diff one.
Please help me.
swati
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