NWRITE: Difference between revisions

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| forces || f+l || i || i || i
| forces || f+l || i || i || i
|-
|-
| Lattice and space group information for {{TAG|ISYM}}>0 || f || f || f || f
| lattice and space group information for {{TAG|ISYM}}>0 || f || f || f || f
|-
|-
| Symmetry operations for {{TAG|ISYM}}>0 ||  ||  ||  || f
| symmetry operations for {{TAG|ISYM}}>0 ||  ||  ||  || f
|-
|-
| timing information ||  ||  || X || X
| timing information ||  ||  || X || X
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For long molecular-dynamics runs use {{TAG|NWRITE}}=0 or {{TAG|NWRITE}}=1. For short runs use {{TAG|NWRITE}}=2. {{TAG|NWRITE}}=3 might give information if something goes wrong. {{TAG|NWRITE}}=4 is for debugging only.
{{NB|tip|For long molecular-dynamics runs, use {{TAG|NWRITE}}=0 or {{TAG|NWRITE}}=1. For short runs use {{TAG|NWRITE}}=2. {{TAG|NWRITE}}=3 might give information if something goes wrong.}}
{{TAG|NWRITE}}=4 is for debugging only.


== Related tags and articles ==
== Related tags and articles ==

Revision as of 09:46, 8 April 2022

NWRITE = 0 | 1 | 2 | 3 | 4
Default: NWRITE = 2 

Description: This tag determines how much will be written to the file OUTCAR ('verbosity tag').


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
lattice and space group information for ISYM>0 f f f f
symmetry operations for ISYM>0 f
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


Tip: {{{2}}}

NWRITE=4 is for debugging only.

Related tags and articles

OUTCAR, IALGO, IBRION, MDALGO, ISIF, ISYM

Examples that use this tag