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 <abhilashpa...@niser.ac.in>
Reply-To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.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 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
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