minushalf cbm-character
¶
$ minushalf cbm-character --help
Usage: minushalf cbm-character [OPTIONS]
Uses output files from softwares that perform ab initio calculations to
discover the first conduction band (CBM) 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 first conduction band of SiC-2d .
VASP¶
The following input files were used:
SiC POSCAR
1.0
3.100032 -0.000007 0.000001
-1.550022 2.684696 -0.000002
0.000006 -0.000010 20.000000
Si C
1 1
Selective dynamics
direct
0.666667 0.333335 0.295447 T T F
0.000000 0.999998 0.295392 F T 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 cbm-character
command returned the following output:
$ minushalf cbm-character -s VASP
_ _ _ __
_ __ ___ (_)_ __ _ _ ___| |__ __ _| |/ _|
| '_ ` _ \| | '_ \| | | / __| '_ \ / _` | | |_
| | | | | | | | | | |_| \__ \ | | | (_| | | _|
|_| |_| |_|_|_| |_|\__,_|___/_| |_|\__,_|_|_|
| | d | p | s |
|:---|----:|----:|----:|
| Si | 0 | 85 | 0 |
| C | 0 | 15 | 0 |
_____ _ _ ____
| ____| \ | | _ \
| _| | \| | | | |
| |___| |\ | |_| |
|_____|_| \_|____/
As expected for honeycomb binary materials based on the IV group, The CBM states located at the Kpoint can be associated with the \(p_{z}\) orbitals of the least electronegative element [1].