QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: shivgy on July 12, 2014, 07:16

Title: Making interface of Si-Al2O3
Post by: shivgy on July 12, 2014, 07:16

Sir,
I have studied the tutorial "Building a Si-Si3N4 interface" and accordingly I am trying to build Si-Al2O3 interface. I have downloaded the cif file (please find the enclosure), but there is some errror in cif file. The builder could not open that file it says, "Error importing from the file :" (screen shot attached)

Title: Re: Making interface of Si-Al2O3
Post by: Umberto Martinez on July 14, 2014, 09:34

the bug mentioned here is still present http://quantumwise.com/forum/index.php?topic=2626.0#.U8OGjXWSzJ8
and unfortunately space group 167 falls in that problem.

Please, delete the line
_symmetry_space_group_name_H-M   'R -3 c :H'
from your cif file to be able to import it correctly.

Title: Re: Making interface of Si-Al2O3
Post by: Anders Blom on July 19, 2014, 07:37

Or just remove the ":" from that line, that's what the bug is about.