minushalf vbm-character¶
$ minushalf vbm-character --help
Usage: minushalf vbm-character [OPTIONS]
Uses output files from softwares that perform ab initio calculations to
discover the last valence band (VBM) and extract, in percentage, its
character corresponding to each orbital type (s, p, d, ... ). The
names of the files required for each software are listed below, it is
worth mentioning that their names cannot be modified.
VASP: PROCAR, EIGENVAL, vasprun.xml
Options:
-s, --software [VASP] Specifies the software used to perform ab initio calculations.
[default: VASP]
-b, --base-path PATH Path to folder where the relevant files are located.
--help Show this message and exit.
Examples¶
To demonstrate the command usage, one calculated the character of the last valence band of GaN-2d .
VASP¶
The following input files were used:
GaN POSCAR
1.00000000000000
3.2180000000000004 0.0000000000000000 0.0000000000000000
-1.6090000000000002 2.7868697493783232 0.0000000000000000
0.0000000000000000 0.0000000000000000 20.0000000000000000
Ga N
1 1
Selective dynamics
Direct
0.3333000000000013 0.6666600000000003 0.5000000000000000 T T F
0.0000000000000000 0.0000000000000000 0.5000000000000000 F F F
PREC = Normal
EDIFF = 0.0001
ENCUT = 500.0
ISMEAR= -5
ISTART = 0
LREAL = .FALSE.
LORBIT=11
Kpoints
0
Gamma
12 12 1
0.0 0.0 0.0
Electronic properties are investigated within the DFT by applying the Perdew-Burke-Ernzerhof (PBE) functional within the general
gradient approximation (GGA) [2]. After running the VASP program, the minushalf vbm-character command returned the following output:
$ minushalf vbm-character -s VASP
_ __ ___ (_)_ __ _ _ ___| |__ __ _| |/ _|
| '_ ` _ \| | '_ \| | | / __| '_ \ / _` | | |_
| | | | | | | | | | |_| \__ \ | | | (_| | | _|
|_| |_| |_|_|_| |_|\__,_|___/_| |_|\__,_|_|_|
| | d | p | s |
|:---|----:|----:|----:|
| Ga | 11 | 0 | 0 |
| N | 0 | 89 | 0 |
_____ _ _ ____
| ____| \ | | _ \
| _| | \| | | | |
| |___| |\ | |_| |
|_____|_| \_|____/
As expected for honeycomb binary materials based on III-V elements, The VBM states located at the Kpoint are integrally derived from the anion \(p_{z}\) atomic orbitals [1].