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
Si4H4O4_QEmod2.in
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Si4H4O4_QEmod2.out
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