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: This flag determines how much will be written to the file {{TAG|OUTCAR}} ('verbosity flag').
Description: This tag determines how much will be written to the file {{TAG|OUTCAR}} ('verbosity tag').
----
----


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
|-
|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
|-
|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
|-
|-
| contr to elec en at each elec iteration || f || f || e || 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
|-
|-
| convergence information || f || f || e || 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
|-
|-
| eigenvalues || f+l || i || i || e
|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
|-
|-
| DOS + charge density || f+l || i || i || e
|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
|-
|-
| tot energy and contributions || i || 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
|-
|-
| stress || i || 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
|-
|-
| basis vectors || f+l || i || i || i
|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
|-
|-
| forces || f+l || i || i || i
|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
|}
|}


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.
{{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|important|{{TAG|NWRITE|4}} is for debugging only.}}
== Related tags and articles ==


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


[[The_VASP_Manual|Contents]]
{{sc|NWRITE|Examples|Examples that use this tag}}


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

Latest revision as of 07:50, 24 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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