[Pw_forum] Unit cell problem

[chenjie gu]

2010/6/4 mohsen modaresi <modaresi.mohsen at gmail.com>

> Dear Eyvaz,
> After increase of K-points, Ecut and nbnd for a unit cell with 16 atoms,
> DOS problem solved and i get the same DOS for two structure.
> Is there any relation between the bandstructure for these two situations?
> Sincerely yours,
> Mohsen Modaresi
> Ferdowsi University of Mashhad, Iran.
>
> hi, Mohsen. Just an example for you. If you set the Si Unit Cell as SC
> Structure, you will get a bandstructure.
>
Then set it as fcc, you may get other band structure.
the coordinates are as follows:
 ibrav= 2, celldm(1)= 10.2,
ATOMIC_POSITIONS
 Si 0.00 0.00 0.00
 Si 0.25 0.25 0.25
-------------------------------------------------
 ibrav = 1, celldm(1) =10.21,
ATOMIC_POSITIONS
Si  0.000  0.000  0.000
Si  0.500  0.500  0.000
Si  0.500  0.000  0.500
Si  0.000  0.500  0.500
Si  0.250  0.250  0.250
Si  0.750  0.750  0.250
Si  0.750  0.250  0.750
Si  0.250  0.750  0.750

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-- 
Yours Regards,
chenjie GU
EEE,Nanyang Technoligical University
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