LOCPROJ: Difference between revisions

Revision as of 16:40, 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>

The sites on which the local functions are centered may be specified in two ways. One can use the index of the ionic positions as defined in the POSCAR file. For instance:

1 2 6-8

will select sites 1,2,6,7, and 8, as defined in the POSCAR file.

Alternatively one may specify a position in terms of direct coordinates of the real space lattice, for instance as:

(0.5, 0, 0)

These modes of specification may be mixed as well, for instance as:

1 (0.5, 0, 0) 8

<functions-Ylm-specs>

<functions-radial-specs>

The LOCPROJ file

Related Tags and Sections

LORBIT

@@ Line 9: / Line 9: @@
 :The sites on which the local functions are centered may be specified in two ways. One can use the index of the ionic positions as defined in the {{FILE|POSCAR}} file. For instance:
-2 4-8
+2 6-8
-will select sites 1,2, and 4,5,6,7,8, as defined in the {{FILE|POSCAR}} file.
+:will select sites 1,2,6,7, and 8, as defined in the {{FILE|POSCAR}} file.
-Alternatively one may specify a position in terms of direct coordinates of the real space lattice, for instance as:
+:Alternatively one may specify a position in terms of direct coordinates of the real space lattice, for instance as:
   (0.5, 0, 0)
+:These modes of specification may be mixed as well, for instance as:
+(0.5, 0, 0) 8
 * '''<functions-Ylm-specs>'''