LOCPROJ: Difference between revisions
Vaspmaster (talk | contribs) No edit summary |
Vaspmaster (talk | contribs) No edit summary |
||
| Line 3: | Line 3: | ||
Description: by means of the {{TAG|LOCPROJ}}-tag one may specify a (set of) local function(s) on which the orbitals are to be projected. These projections are written to the {{FILE|PROJCAR}}, {{FILE|LOCPROJ}}, and {{FILE|vasprun.xml}} files. | Description: by means of the {{TAG|LOCPROJ}}-tag one may specify a (set of) local function(s) on which the orbitals are to be projected. These projections are written to the {{FILE|PROJCAR}}, {{FILE|LOCPROJ}}, and {{FILE|vasprun.xml}} files. | ||
---- | ---- | ||
A valid {{TAG|LOCPROJ}} specification consists of three parts separated by colons (":"), above denoted as ''<sites>'', ''<functions-Ylm-specs>'', and ''<functions-radial-specs>''. These parts define the sites on which the local functions are centered, specify their angular character, and their radial behaviour, respectively. | |||
* '''<sites>''' | * '''<sites>''' | ||
Revision as of 16:16, 10 January 2017
LOCPROJ = <sites> : <functions-Ylm-specs> : <functions-radial-specs>
Default: LOCPROJ = None
Description: by means of the LOCPROJ-tag one may specify a (set of) local function(s) on which the orbitals are to be projected. These projections are written to the PROJCAR, LOCPROJ, and vasprun.xml files.
A valid LOCPROJ specification consists of three parts separated by colons (":"), above denoted as <sites>, <functions-Ylm-specs>, and <functions-radial-specs>. These parts define the sites on which the local functions are centered, specify their angular character, and their radial behaviour, respectively.
- <sites>
- <functions-Ylm-specs>
- <functions-radial-specs>