NWRITE: Difference between revisions
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{{TAGDEF|NWRITE|0 {{!}} 1 {{!}} 2 {{!}} 3 {{!}} 4|2}} | {{TAGDEF|NWRITE|0 {{!}} 1 {{!}} 2 {{!}} 3 {{!}} 4|2}} | ||
Description: | Description: This flag determines how much will be written to the file {{TAG|OUTCAR}} ('verbosity flag'). | ||
---- | |||
The options for {{TAG|NWRITE}} are given in detail as | |||
::{| cellpadding="5" cellspacing="0" border="1" | |||
| NWRITE || 0 || 1 || 2 ||3 | |||
|- | |||
| contr to elec en at each elec 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 | |||
|- | |||
| tot energy and 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 | |||
::{| cellpadding="5" cellspacing="0" border="1" | |||
| 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 {{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. | |||
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Revision as of 16:25, 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 contr to elec en at each elec 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 tot energy and 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 first ionic step each ionic step each electronic step 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.