[Wien] Band gap calculation of C diamond structure

[Abhilash Patra]

Thanks a lot. Now I am getting all the properties.

On Mon, Feb 13, 2017 at 2:51 PM, <tran at theochem.tuwien.ac.at> 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 <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
>>
>>
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>


-- 
Abhilash Patra
Research Scholar(Ph.D.)
School of Physical science
NISER,BBSR
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