Dear pwscf users,
Recently,I am now doing a large job of 'relax' calculation. The unit cell
contains 20 atoms and vacuum. We calculated the Pt(111) surface with pwscf, we
use a five-layer slab containing 20 Pt atoms, the atoms in the bottom three
layers are fixed, and the others are allowed to relax. During calculation, the
atoms in top two layers could not keep the structure of (111) plane, I guess
that periodic boundary condition is not setted well, and How to set periodic
boundary condition ? and how to set translational symmetry ? This is my
coordinate file below, is there any problems ?
Thank you very much
Best wishes
Lihui Ou
ATOMIC_POSITIONS angstrom
Pt -0.000000000 0.000000000 -9.062000000 0 0 0
Pt -0.000000000 2.775000000 -9.062000000 0 0 0
Pt 2.403000000 -1.387000000 -9.062000000 0 0 0
Pt 2.403000000 1.387000000 -9.062000000 0 0 0
Pt -0.000000000 -0.000000000 -2.265000000 1 1 1
Pt -0.000000000 2.775000000 -2.265000000 1 1 1
Pt 2.403000000 -1.387000000 -2.265000000 1 1 1
Pt 2.403000000 1.387000000 -2.265000000 1 1 1
Pt 1.602000000 0.000000000 -4.531000000 0 0 0
Pt 1.602000000 2.775000000 -4.531000000 0 0 0
Pt 4.005000000 -1.387000000 -4.531000000 0 0 0
Pt 4.005000000 1.387000000 -4.531000000 0 0 0
Pt 0.801000000 1.387000000 -6.796000000 0 0 0
Pt 0.801000000 4.162000000 -6.796000000 0 0 0
Pt 3.204000000 0.000000000 -6.796000000 0 0 0
Pt 3.204000000 2.775000000 -6.796000000 0 0 0
Pt 0.801000000 1.387000000 -0.000000000 1 1 1
Pt 0.801000000 4.162000000 -0.000000000 1 1 1
Pt 3.204000000 -0.000000000 -0.000000000 1 1 1
Pt 3.204000000 2.775000000 -0.000000000 1 1 1
--
======================================
Lihui Ou
PH.D Candidate in Electrochemistry
College of Chemistry and Molecular Science
Wuhan University,430072,Hubei Province,China
E-mail:oulihui666 at 126.com
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