[Wien] Second user with version 16.1

2017-02-13 Thread delamora
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 ___ Wien mailing list

Re: [Wien] Optic calculation in paralel mode

2017-02-13 Thread Gavin Abo
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

Re: [Wien] Band gap calculation of C diamond structure

2017-02-13 Thread Abhilash Patra
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

Re: [Wien] Band gap calculation of C diamond structure

2017-02-13 Thread pieper
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

Re: [Wien] Band gap calculation of C diamond structure

2017-02-13 Thread Abhilash Patra
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:

Re: [Wien] Band gap calculation of C diamond structure

2017-02-13 Thread tran
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] Band gap calculation of C diamond structure

2017-02-13 Thread Abhilash Patra
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