[Wien] Band gap calculation of C diamond structure

[tran at theochem.tuwien.ac.at]

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 <abhilashpatra at niser.ac.in>
>Reply-To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
>To: Wien at 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 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 automatically
>(reduce RMT--0%). Then it set RMT to 1.18. I initiate calculation with all
>the default values and run SFC as there is no warning in the STDOUT.
>But when I see the structure in the Xcrysden the figure is not looking like
>diamond structure. And the band plot shows no gap 
> 
>: GAP: -99999.   Ry = -9999.    eV  ( metallic )
>
>
>I have already tried the structure : Atom=1, FCC, a=3.567, one atom at
>(0,0,0) and other position at (0.25,0.25,0.25). This gives diamond-likee
>structure but in the STDOUT file it gives some warning like
>
>warning: !!! Struct file is not consistent with space group found.
>Number and name of space group: 227 (F d -3 m) [origin choice 2]
>
>and SCF gives error like
>head: cannot open ‘WIEN2k.inm’ for reading: No such file or directory
>head: cannot open ‘WIEN2k.inm’ for reading: No such file or directory
>no WIEN2k.clmsum(_old) file found, which is necessary for lapw0 !
>
>>   stop error
>
>Please suggest me about the struct file which will give the results for all 
>like LDA, PBE and mGGAfunctionals 
>Thanks
>--
>Abhilash PatraResearch Scholar(Ph.D.)
>School of Physical science
>NISER,BBSR
>
>