Example 1 - Materials Computation Center - University of Illinois at ...
Example 1 - Materials Computation Center - University of Illinois at ...
Example 1 - Materials Computation Center - University of Illinois at ...
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SUMMER SCHOOL ON COMPUTATIONAL MATERIALS SCIENCE<br />
<strong>University</strong> <strong>of</strong> <strong>Illinois</strong> <strong>at</strong> Urbana-Champaign, June 13-23, 2005<br />
Instructions (VI)<br />
• Write down the energy.<br />
• Repe<strong>at</strong> the siesta run with different kgrid_cut<strong>of</strong>f:<br />
• Edit the fdf, changing kgrid_cut<strong>of</strong>f to 5, 10, 15, 20,<br />
25, 30 , 35, 40 and 45 bohr. Write down the total<br />
energies.<br />
• Check in the output file the number <strong>of</strong> k-points used<br />
in each calcul<strong>at</strong>ion.<br />
• Plot the Energy vs. # k-points, to see the convergence
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