Dear Mahabul, It is possible that your computer lacks memory or processing power. Try repeating the calculation in a better computer or reduce the ecutwfc, ecutrho, or k points.
Sincerely, Dae Kwang Jun On Thursday, 4 August 2016, Md Mahabul Islam <mhblsl...@gmail.com> wrote: > Greetings Pwscf users & developers, > I am doing relax calculation for 3x3x3 its giving some output without any > error.But while doing relaxation for 4x4x4 its stopping without giving any > error in iteration one. > What might be the possible reason?? Am I missing something? Should I > change any default parameter??Is there any limitation on the size or number > of the atoms of the supercell for Q.Espresso?? > Thanks in advance, > MMI, > IIT Madras, > Chennai,India >
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