[Pw_forum] Scf calculation of Silicon cluster

[sapna bondwal]

Hello QE Community,

I am very new to Quantum Espresso. I have been trying scf calculations of
silicon Silicon clustres Si4H4, Si5H12 but convergence couldn't be
acheived. I have used NORMCONS pseudopotential for both Si and H atomic
species, but convergence couldn't be acheived. In case of Si4H4O4 I had
used NORMCONS pseudopotential for both Si atom and O atomic species, while
ULTRASOFT pseudopotential for H  atomic species and convergence could be
acheived. Could someone tell me how the choice of pseudopotentials affects
the acheivement of convergence? What other factors are resposible for
successful convergence to be acheived?

Thank you in advance.

Best Regards
-- 

Sapna Bondwal
Research Scholar
IIT ROORKEE
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