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=" | |||
| | ::{| 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 | ||
|- | |- | ||
| | |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 | ||
|- | |- | ||
| | |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 | ||
|- | |- | ||
| | |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 | ||
|- | |- | ||
| | |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 | ||
|- | |- | ||
| | |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 | ||
|- | |- | ||
| | |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 | ||
|- | |- | ||
| | |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 | ||
|- | |- | ||
| | |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=" | ::{| cellpadding="5" cellspacing="5" style="width: 100%; border-spacing: 5px;" | ||
| | | 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 | ||
|- | |- | ||
| | |style="background-color:#BBCCF5;"| f || style="background-color:#D9F8F5;"| first ionic step | ||
|- | |- | ||
| | |style="background-color:#BBCCF5;"| i || style="background-color:#D9F8F5;"| each ionic step | ||
|- | |- | ||
| | |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.}} | ||
{{ | {{NB|important|{{TAGO|NWRITE}}4 is for debugging only.}} | ||
== Related tags and articles == | == Related tags and articles == | ||
Revision as of 11:35, 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: NWRITE4 is for debugging only. |