[Pw_forum] hexagonal symmetry
José Gadelha da Silva Filho
gadelha at fisica.ufc.br
Sun Aug 17 03:13:43 CEST 2014
Dear QE users,
I am working with a hexagonal symmetry crystal and I relaxed all internal
coordinates and cell parameters with vc-relax-bfgs algorithm.
I have some concern about my results. So, I would like some advice.
My initial cell parameter are:
45.48740530000000000 0.00000000000000000 0.00000000000000000
-22.74370265000000000 39.39324854203890000 0.00000000000000000
0.00000000000000000 0.00000000000000000 10.31035723491920000
with vectores 'a' and 'b', as:
a = b = 45.48740530000000000
c = 10.31035723491920000
After optimization I got this value:
44.53851082397360000 0.00000000000000000 0.00000000000000000
-22.26925541198680000 38.57148182127630000 0.00000000000000000
0.00000000000000000 0.00000000000000000 10.12292974744850000
In my calculation all operations symmetry are conserved. However if use
the cell parameters as:
a = 44,53851082397360000
b = 44,53851082482830000
c = 10,12292974744850000
The 'a' and 'b' parameter aren't exactly the same.
I did a test, where I use
ibrav = 4
celldm(1)= 44.53851082397360000,
celldm(3) = 0.227284872 ,
The component forces of atoms become high than (>10-3).
To keep the component forces of atoms less than >10-3, I have to use ibrav
= 0 and specify the matriz of cell parameters.
With this process, Can I still consider my cell as hexagonal symmetry?
Cheers
--
José Gadelha da Silva Filho
Aluno de Doutorado do Curso de Pós-Graduação em Física
da Universidade Federal do Ceará.
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