[Wien] difference in calculation when using different unitcells?

[udai verma]

Increase the RMT for both the elements.
Which unit you are using in your case AU or  Ang?
Choose the RMT  accordingly.


-------Original Message-------
 
From: Bo Qiu
Date: 21-Mar-08 7:58:40 AM
To: A Mailing list for WIEN2k users
Subject: [Wien] difference in calculation when using different unitcells?
 
Dear Users and Developplers,

I'm trying to calculate Bi2Te3 which belongs to space group 166, if I start
from the rhombohedral  structure, then after setting automatically RMT, the
RMT for Bi1, Te1, Te2 atoms are larger than 2.0 and the initialization is
totally fine (I hardly need to change default settings). However, if I use
the hexagonal structure which is supposed to be equivalent to the
rhombohedral one, after setting automatically RMT, the RMT for  Bi1, Te1,
Te2 atoms are 1.64, 0.86 and 0.86, then when I run the initialization, the
nn is fine, however, x lstart is complaining for charge leakage for all
atoms, even if I increase the separation energy to -10Ry, it still could not
work. 

Could you please give me some idea why this happens? Thanks a lot!

Many thanks!
Bo





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