[Wien] Band gap calculation of C diamond structure

[Abhilash Patra]

Thank you, Dr. Martin Pieper, for your suggestions.

On Mon, Feb 13, 2017 at 3:12 PM, pieper <pieper at ifp.tuwien.ac.at> 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 restart the scf. The calculation
> relies on consistency of various input files.
>
> The standard advice seems to be:
>
> start a new case in fresh directory,
> generate (preferably from w2web) a new struct file,
> inspect it with xcrysden (there is no meaning in wasting CPU-time for
> scf-cycles on wrong structures),
> proceed with the initialization (check the nearest neighbor distances in
> outputnn to see if you got the units in struct right)
> and start the scf only when everything went ok.
>
> ... and keep fingers crossed
>
>
> ---
> Dr. Martin Pieper
> Karl-Franzens University
> Institute of Physics
> Universitätsplatz 5
> A-8010 Graz
> Austria
> Tel.: +43-(0)316-380-8564
>
>
>
> Am 13.02.2017 09:18, schrieb 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
>> 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 Patra
>> Research Scholar(Ph.D.)
>> School of Physical science
>> NISER,BBSR
>> _______________________________________________
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> SEARCH the MAILING-LIST at:
>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wi
> en at zeus.theochem.tuwien.ac.at/index.html
>



-- 
Abhilash Patra
Research Scholar(Ph.D.)
School of Physical science
NISER,BBSR
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20170213/207267e8/attachment.html>