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
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
Thanks a lot. Now I am getting all the properties.
On Mon, Feb 13, 2017 at 2:51 PM, wrote:
> 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:
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
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
In a terminal, enter the command: which optic
It should point to $WIENROOT/optic. It may be that another program on
your system also has a program called optic, and you may have your
system configured to use it instead.
A google of optic.F90 [ http://lmgtfy.com/?q=optic.F90 ] indicates that
Dear WIEN2k colleagues,
I tried to install a second user in one computer and with version 16.1 it did
not work, I changed it to 14.2 and it worked immediately
I tried it in Fedora 22, 24 and 25
Cheers
Pablo
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