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Plane wave code jobs
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Paratec http://www.nersc.gov/projects/paratec5.1 Documentation
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Initialization of the inverse
Contents
Advanced plane wave code parameters
Subsections
Plane wave code jobs
Exchange correlation functional
Diagonalization Methods
Diagonalization
Kpoint grid
Number of bands
Occupation numbers and gaussian smearing
Self-consistent mixing methods
Self-consistent iteration
Screening and mixing parameters
Broyden mixing
Linear mixing
Options for improved stress
Jonathan Yates 2001-05-10
