Dear Swati,
u have run the x supercell script to generate the super.struct file if yes than in that case ur input.struct file will change according to ur input supercell parameter.
If u have done this give me the detail of ur input struct file before supercell run and after supercell run.
----- Original Message -----
From: swati chaudhury
To: wien at zeus.theochem.tuwien.ac.at
Sent: Wednesday, August 01, 2007 9:51 PM
Subject: [Wien] Supercell problem of Al2O3
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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