Dear Researchers, I apologize that this might not be a pwscf problem, but if anyone would please help me, that would be very helpful.
I am trying to simulate diamond surface. For this I have taken 4 diamond unit cell on top of each other, and then added a large vacuum space of 30 Angstrom. The crystal that I tried to simulate is shown in the figure Diamond Single Crystal.png, so that when the crystal will repeat in other dimensions, it would be a diamond crystal, as shown in figure Diamond Periodic.png, I believe, the top layer should be diamond (111) surface. Now whenever I tried to relax this structure, this becomes graphite, I have simulated it several times, with vdw, without vdw, with PZ pseudopotential, and with PBE pseudopotential, all the time it becomes graphite, no diamond structure persists. I have attached my input file here. I have also tried a 2*2 supercell of the same crystal, but it becomes graphite too. Now my question is am I doing something wrong ? How can I correct this ? I would appreciate any help from you. Thank you, Khalid Ibne Masood M,Sc student Bangladesh University of Engineering and Technology (BUET)
GD.relax.inp
Description: chemical/gamess-input
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