DFT Program Test Results
Varying the cutoff energy
with a 2x2x2 k-mesh
and lattice constant a = 5.44084 Å
Cutoff energy vs. Energy per atom A close-up view of cutoff energy vs. energy per atom
Varying the K-mesh
(value x indicates x by x by x k-mesh)
with cutoff energy 544.277 eV
and lattice constant a = 5.44064 Å
K-mesh value vs. Energy per atom A close-up view of K-mesh value vs. energy per atom
Varying the lattice constant
with a 4x4x4 k-mesh
and cutoff energy 408.1708 eV
Lattice constant vs. Energy per atom A close-up view of lattice constant vs. energy per atom
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<http://www.physics.ohio-state.edu/~wilkins/group/qmc/graphs/index.html>
[Friday, 25-May-2012 18:44:56 EDT]
Edited by: wilkins@mps.ohio-state.edu on Tuesday, 22-Jul-2003 17:06:37 EDT