NWRITE: Difference between revisions
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| NWRITE || 0 || 1 || 2 ||3 | | NWRITE || 0 || 1 || 2 ||3 | ||
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| | | contributions to electronic energy at each electronic iteration || f || f || e || e | ||
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| convergence information || f || f || e || e | | convergence information || f || f || e || e | ||
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| DOS + charge density || f+l || i || i || e | | DOS + charge density || f+l || i || i || e | ||
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| | | total energy and electronic contributions || i || i || i || i | ||
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| stress || i || i || i || i | | stress || i || i || i || i | ||
Revision as of 16:26, 16 January 2017
NWRITE = 0 | 1 | 2 | 3 | 4
Default: NWRITE = 2
Description: This flag determines how much will be written to the file OUTCAR ('verbosity flag').
The options for NWRITE are given in detail as
NWRITE 0 1 2 3 contributions to electronic energy at each electronic iteration f f e e convergence information f f e e eigenvalues f+l i i e DOS + charge density f+l i i e total energy and electronic contributions i i i i stress i i i i basis vectors f+l i i i forces f+l i i i timing information X X
where the following abbreviations have been used
f+l first and last ionic step f first ionic step i each ionic step e each electronic step X when applicable
For long MD-runs use NWRITE=0 or NWRITE=1. For short runs use NWRITE=2. NWRITE=3 might give information if something goes wrong. NWRITE=4 is for debugging only.