Difference between revisions of "Solution LAB1 bands DOS diamond"

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(Created page with " * Back to the previous page: Structural and electronic properties of semiconductors and metals #Convergences === Band structure and DOS of Diamond ===")
 
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=== Band structure and DOS of Diamond ===
 
=== Band structure and DOS of Diamond ===
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Given the calculations run previously to determine the converged set of k-points, ecutwfc, and lattice parameter, here we set the following:
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  nk = 8
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  ecutwfc = 60.0    # could be lowered further
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  alat = 6.6694212

Revision as of 10:52, 16 December 2020

Band structure and DOS of Diamond

Given the calculations run previously to determine the converged set of k-points, ecutwfc, and lattice parameter, here we set the following: 

 nk = 8
 ecutwfc = 60.0     # could be lowered further
 alat = 6.6694212
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