NWRITE: Difference between revisions

From VASP Wiki
No edit summary
No edit summary
Line 44: Line 44:
For long MD-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.
For long MD-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.


== Example Calculations using this Tag ==
{{TAG|liquid Si}}
----
----



Revision as of 15:37, 15 February 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.

Example Calculations using this Tag

liquid Si


Contents