Thank you, Dr. Martin Pieper, for your suggestions.
On Mon, Feb 13, 2017 at 3:12 PM, pieper wrote:
>
> The problem will be in the .struct you started from. You say yourself that
> the structure does not look like diamond in xcrysden. Don't change the
> .struct file in a case directory and restar
The problem will be in the .struct you started from. You say yourself
that the structure does not look like diamond in xcrysden. Don't change
the .struct file in a case directory and restart the scf. The
calculation relies on consistency of various input files.
The standard advice seems to b
From: Abhilash Patra
>> Reply-To: A Mailing list for WIEN2k users > at>
>> To: Wien@zeus.theochem.tuwien.ac.at
>> Subject: [Wien] Band gap calculation of C diamond structure
>>
>> Dear Wien2k users,
>> I am running WIEN2k_14.2 on my Lenovo workstation w
Hi,
the position of the atom is not 0 0 0, but 0.125 0.125 0.125
FT
On Monday 2017-02-13 09:18, Abhilash Patra wrote:
Date: Mon, 13 Feb 2017 09:18:37
From: Abhilash Patra
Reply-To: A Mailing list for WIEN2k users
To: Wien@zeus.theochem.tuwien.ac.at
Subject: [Wien] Band gap calculation of C
Dear Wien2k users,
I am running WIEN2k_14.2 on my Lenovo workstation with fedora 23. I want
to calculate the band gap of C, Si, and Ge with the diamond structure.
To generate my struct file I used: No. of Atoms-1, Space group- 227_Fd-3m
and a=b=c=3.567 and one carbon atom at (0,0,0). Then set RMT
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