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 Orissa India
2x1-vc-relax.in
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