[QE-users] Energy calculation

[Pooja Vyas]

Initially I had run my input script with ecut=100Ry and k-points= 11 11 11
1 1 1. At that time my energy was -107.10Ry. During this run, I had
specified only two atomic positions (Ca: 0 0 0, O: 0.5 0.5 0.5)
For the same system but with ecut=60Ry and k-points= 3 3 3 1 1 1 the
calculated energy was -3427.40Ry. During this run, I had specified 64
atomic positions.
Why does total energy value vary so much?
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