[Pw_forum] Reconstruction of Si 001 surface

Bipul Rakshit bipulrr at gmail.com
Tue Sep 22 12:12:41 CEST 2015

Dear Pwscf users,
I want to study the Si 001 surface reconstruction. I am sending the input
of 2x1 Si (001) surface. I used 16 Ang Vaccuum between the slabs along
z-direction. I am using calculation = 'relax'. In the literature i find
that 2x1 reconstruction for Si (001) surface is there. But with the
supplied input after running the calculation, I am not getting the dimers
which is expected to form in 2x1 reconstruction.

I do use calculation=vc-relax, but the calculation is not converging after
100 iterations and get killed.
So what changes I have to made in the input so that i can get the 2x1 dimer
formation in the reconstructed surface.

kindly help me in this regard.

Dr. Bipul Rakshit
Research Associate,
Institute of Physics (IOP),
Bhubaneswar- 751 005
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