NWRITE: Difference between revisions

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The options for {{TAG|NWRITE}} are given in detail as
The options for {{TAG|NWRITE}} are given in detail as
::{| cellpadding="5" cellspacing="0" border="1"
 
| NWRITE || 0 || 1 || 2 ||3  
::{| cellpadding="5" cellspacing="5" style="width: 100%; border-spacing: 5px;"
| style="text-align:center; background-color:#DEC4EB;"| Feature || style="text-align:center; background-color:#DEC4EB;"| NWRITE = 0 || style="text-align:center; background-color:#DEC4EB;"| NWRITE = 1 || style="text-align:center; background-color:#DEC4EB;"| NWRITE = 2 || style="text-align:center; background-color:#DEC4EB;"| NWRITE = 3
|-
|-
| contributions to electronic energy at each electronic iteration || f || f || e || e
|style="background-color:#BBCCF5;"| Contributions to electronic energy at each electronic iteration || style="background-color:#D9F8F5;"| f || style="background-color:#D9F8F5;"| f || style="background-color:#D9F8F5;"| e || style="background-color:#D9F8F5;"| e
|-
|-
| convergence information || f || f || e || e
|style="background-color:#BBCCF5;"| Convergence information || style="background-color:#D9F8F5;"| f || style="background-color:#D9F8F5;"| f || style="background-color:#D9F8F5;"| e || style="background-color:#D9F8F5;"| e
|-
|-
| eigenvalues || f+l || i || i || e
|style="background-color:#BBCCF5;"| Eigenvalues || style="background-color:#D9F8F5;"| f+l || style="background-color:#D9F8F5;"| i || style="background-color:#D9F8F5;"| i || style="background-color:#D9F8F5;"| e
|-
|-
| DOS + charge density || f+l || i || i || e
|style="background-color:#BBCCF5;"| DOS + charge density || style="background-color:#D9F8F5;"| f+l || style="background-color:#D9F8F5;"| i || style="background-color:#D9F8F5;"| i || style="background-color:#D9F8F5;"| e
|-
|-
| total energy and electronic contributions || i || i || i || i
|style="background-color:#BBCCF5;"| Total energy and electronic contributions || style="background-color:#D9F8F5;"| i || style="background-color:#D9F8F5;"| i || style="background-color:#D9F8F5;"| i || style="background-color:#D9F8F5;"| i
|-
|-
| stress || i || i || i || i
|style="background-color:#BBCCF5;"| Stress || style="background-color:#D9F8F5;"| i || style="background-color:#D9F8F5;"| i || style="background-color:#D9F8F5;"| i || style="background-color:#D9F8F5;"| i
|-
|-
| basis vectors || f+l || i || i || i
|style="background-color:#BBCCF5;"| Basis vectors || style="background-color:#D9F8F5;"| f+l || style="background-color:#D9F8F5;"| i || style="background-color:#D9F8F5;"| i || style="background-color:#D9F8F5;"| i
|-
|-
| forces || f+l || i || i || i
|style="background-color:#BBCCF5;"| Forces || style="background-color:#D9F8F5;"| f+l || style="background-color:#D9F8F5;"| i || style="background-color:#D9F8F5;"| i || style="background-color:#D9F8F5;"| i
|-
|-
| lattice and space group information for {{TAG|ISYM}}>0 || f || f || f || f
|style="background-color:#BBCCF5;"| Lattice and space group information for {{TAG|ISYM}}>0 || style="background-color:#D9F8F5;"| f || style="background-color:#D9F8F5;"| f || style="background-color:#D9F8F5;"| f || style="background-color:#D9F8F5;"| f
|-
|-
| symmetry operations for {{TAG|ISYM}}>0 ||  ||  ||  || f
|style="background-color:#BBCCF5;"| Symmetry operations for {{TAG|ISYM}}>0 || style="background-color:#D9F8F5;"|  || style="background-color:#D9F8F5;"|  || style="background-color:#D9F8F5;"|  || style="background-color:#D9F8F5;"| f
|-
|-
| timing information ||  ||  || X || X
|style="background-color:#BBCCF5;"| Timing information || style="background-color:#D9F8F5;"|  || style="background-color:#D9F8F5;"|  || style="background-color:#D9F8F5;"| X || style="background-color:#D9F8F5;"| X
|}
|}


where the following abbreviations have been used
where the following abbreviations have been used


::{| cellpadding="5" cellspacing="0" border="1"
::{| cellpadding="5" cellspacing="5" style="width: 100%; border-spacing: 5px;"
| f+l|| first and last ionic step
| style="text-align:center; background-color:#DEC4EB;"| Code || style="text-align:center; background-color:#DEC4EB;"| Meaning
|-
|-
| f || first ionic step
|style="background-color:#BBCCF5;"| f+l || style="background-color:#D9F8F5;"| first and last ionic step
|-
|-
| i || each ionic step
|style="background-color:#BBCCF5;"| f || style="background-color:#D9F8F5;"| first ionic step
|-
|-
| e || each electronic step
|style="background-color:#BBCCF5;"| i || style="background-color:#D9F8F5;"| each ionic step
|-
|-
| X || when applicable
|style="background-color:#BBCCF5;"| e || style="background-color:#D9F8F5;"| each electronic step
|-
|-
|style="background-color:#BBCCF5;"| X || style="background-color:#D9F8F5;"| when applicable
|}
|}
{{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.}}
{{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.
{{NB|important|{{TAGO|NWRITE}}{{=}}4 is for debugging only.}}
== Related tags and articles ==
== Related tags and articles ==


{{TAG|OUTCAR}}, {{TAG|IALGO}}, {{TAG|IBRION}}, {{TAG|MDALGO}}, {{TAG|ISIF}}, {{TAG|ISYM}}
{{TAG|OUTCAR}}, {{TAG|IALGO}}, {{TAG|IBRION}}, {{TAG|MDALGO}}, {{TAG|ISIF}}, {{TAG|ISYM}}, {{TAG|EDIFF}}, {{TAG|EDIFFG}}, [[Troubleshooting electronic convergence]]


{{sc|NWRITE|Examples|Examples that use this tag}}
{{sc|NWRITE|Examples|Examples that use this tag}}


[[Category:INCAR tag]][[Category:Symmetry]][[Category:Forces]]
[[Category:INCAR tag]][[Category:Symmetry]][[Category:Forces]][[Category:Ionic minimization]][[Category:Electronic minimization]][[Category:Performance]]

Latest revision as of 11:57, 20 October 2025

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

Feature NWRITE = 0 NWRITE = 1 NWRITE = 2 NWRITE = 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

Code Meaning
f+l first and last ionic step
f first ionic step
i each ionic step
e each electronic step
X when applicable


Tip: For long molecular-dynamics runs, use NWRITE=0 or NWRITE=1. For short runs use NWRITE=2. NWRITE=3 might give information if something goes wrong.
Important: NWRITE=4 is for debugging only.

Related tags and articles

OUTCAR, IALGO, IBRION, MDALGO, ISIF, ISYM, EDIFF, EDIFFG, Troubleshooting electronic convergence

Examples that use this tag

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