minushalf occupation¶
$ minushalf occupation --help
Usage: minushalf occupation [OPTIONS] ORBITAL_QUANTUM_NUMBER
[OCCUPATION_PERCENTUAL]
Perform fractional occupation on the atom and generate the pseudopotential
for this occupation. The occupation can subtract any fraction of the
electron between 0 and 0.5, half occupation is the default.
Requires:
ORBITAL_QUANTUM_NUMBER: A string that defines the orbital(s) in which
the occupation will be made, it can assume four values: (0: s | 1:
p | 2: d | 3: f). if going to modify multiple orbitals, pass a
string with numbers separated by commas : ("0,1,2,3").
OCCUPATION_PERCENTUAL: A string that defines percentual of half an
electron to be used in the occupation. The default is 100%, which
states for 0.5e. For multiple occupations in different orbitals, pass
a string separated by commas ("100,50,40,100"). For simplicity, to
avoid the excessive repetition of the number 100, just replace the
number with * ("*,30,*"). If this argument is not used, the occupation
of half electron will be made for all orbitals passed as arguments.
INP: Input file of the run-atomic command.
Returns:
INP_OCC : Input file modified for fractional occupation.
INP.ae: A copy of the input file for the calculation.
VTOTAL_OCC: Contains the atom potential for fractional occupation.
OUT: Contains detailed information about the run.
AECHARGE: Contains in four columns values of r, the “up” and “down”
parts of the total charge density, and the total core charge
density (the charges multiplied by 4πr^2 ).
CHARGE: is exactly identical to AECHARGE and is generated for
backwards compatibility.
RHO: Like CHARGE, but without the 4πr^2 factor
AEWFNR0...AEWFNR3: All-electron valence wavefunctions as function of
radius, for s, p, d, and f valence orbitals (0, 1, 2, 3,
respectively — some channels might not be available). They include
a factor of r, the s orbitals also going to zero at the origin.
Options:
--quiet
--help Show this message and exit.
Example of occupation in only one orbital¶
Suppose one need to generate a pseudopotential for the Ga atom with the occupation of half an electron in the \(p\) orbital. The following command can be used for this purpose:
$ minushalf occupation 1 100
Where the first argument represents the azimuthal quantum number for the \(p\) orbital and the second argument represents the fraction of half an electron that will be used in the occupation.
Initially, only the INP input file, which is shown below, needs to be provided.
ae Ga
n=Ga c=pb
0.0 0.0 0.0 0.0 0.0 0.0
5 4
4 0 2.000 0.000
4 1 1.000 0.000
3 2 10.000 0.000
4 3 0.000 0.000
100 maxit
After running the command, the following files are created
.
├── AECHARGE
├── AEWFNR0
├── AEWFNR1
├── AEWFNR2
├── AEWFNR3
├── CHARGE
├── fort.5
├── INP.ae
├── INP_OCC
├── OUT
├── psfun.guima
├── RHO
├── VTOTAL0
├── VTOTAL2
├── VTOTAL3
└── VTOTAL_OCC
Where VTOTAL_OCC represents the pseudopotential for the occupation carried out and the INP_OCC file represents the input file with the occupation of half an electron in the \(p\) orbital, as shown below.
ae Ga
n=Ga c=pb
0.0 0.0 0.0 0.0 0.0 0.0
5 4
4 0 2.000 0.000
4 1 0.500 0.000
3 2 10.000 0.000
4 3 0.000 0.000
100 maxit
Example of occupation in multiple orbitals¶
Now, figure out a scenario where one need to generate a pseudopotential for the Ga atom with the electron medium equally divided between the orbitals \(p\) and \(d\). The following command can be used for this purpose:
$ minushalf occupation '1,2' '50,50'
Where the first argument represents the azimuthal quantum numbers for the orbitals \(p\) and \(d\), while the second argument represents the fraction of half an electron that will be used for each orbital. As the half an electron will be shared equally between the two orbitals, the fractions chosen will be \(50\%\) for both, which corresponds to an occupancy of a quarter of an electron for the orbitals.
Initially, only the INP input file, which is shown below, needs to be provided.
ae Ga
n=Ga c=pb
0.0 0.0 0.0 0.0 0.0 0.0
5 4
4 0 2.000 0.000
4 1 1.000 0.000
3 2 10.000 0.000
4 3 0.000 0.000
100 maxit
After executing the command, the following files are created
.
├── AECHARGE
├── AEWFNR0
├── AEWFNR1
├── AEWFNR2
├── AEWFNR3
├── CHARGE
├── fort.5
├── INP.ae
├── INP_OCC
├── OUT
├── psfun.guima
├── RHO
├── VTOTAL0
├── VTOTAL2
├── VTOTAL3
└── VTOTAL_OCC
Where VTOTAL_OCC represents the pseudopotential for the occupation carried out and the INP_OCC file represents the input file with the occupation in the \(p\) and \(d\) orbitals, as shown below.
ae Ga
n=Ga c=pb
0.0 0.0 0.0 0.0 0.0 0.0
5 4
4 0 2.000 0.000
4 1 0.750 0.000
3 2 9.750 0.000
4 3 0.000 0.000
100 maxit