Examples¶

Introduction¶

AMP²includes several examples (for Si, Ge and NiO) in AMP2/examples/.

Execute AMP²¶

Before running examples, please set the configuration to be suitable for your system. (See Installation and execution) Then, you can execute AMP² using shell script as following.

sh run.sh

Calculation results¶

When the calculation is finished, Sub-directory is generated in Done path. (Ex. /Done/Si) In the Sub-directory/Results, you can obtain optimized structure, band gap, band structure, density of states, dielectric constant and effective mass of hole and electron.

Si¶

Si is a typical example of semiconductor. Therefore, we calculate all properties supported by AMP²in this example.

Optimized structure (/Results/POSCAR_rlx_GGA)

relaxed poscar
1.000000000
    0.0    2.73243086189    2.73243086189
    2.73243086189    -0.0    2.73243086189
    2.73243086189    2.73243086189    0.0
    Si
    2
Selective dynamics
Direct
    0.5    0.5    0.5  T  T  T ! Si1
    0.75    0.75    0.75  T  T  T ! Si1

Band gap (/Results/band_gap_GGA.log)

Band gap:      0.612 eV (Indirect)

VBM: 0.0  0.0  0.0   :      5.649 eV
CBM: 0.4166667  0.0  0.4166667   :      6.261 eV

nVBM: 4  spin: 1
nCBM: 5  spin: 1

Band structure (/Results/band_GGA.png and /Results/band_GGA.pdf)

Band gap from HSE@PBE (/Results/band_hybrid_GGA.log)

Band gap:      1.187 eV (Indirect)

VBM: 0.0  0.0  0.0   :      5.289 eV
CBM: 0.4166667  0.0  0.4166667   :      6.477 eV

nVBM: 4  spin: 1
nCBM: 5  spin: 1

Corrected band structure (/Results/band_GGA_corrected.png and /Results/band_GGA_corrected.pdf)

Density of states (/Results/dos_GGA.log)

Dielectric constant (/Results/dielectric_GGA.log)

Dielectric tensor (electronic contribution):
    12.936       0.000      -0.000
    0.000      12.936       0.000
    -0.000       0.000      12.936
Dielectric tensor (ionic contribution):
    0.000       0.000       0.000
    0.000      -0.000      -0.000
    0.000      -0.000       0.000

Dielectric constant diagonalization (electronic):     12.936     12.936     12.936
Dielectric constant diagonalization (ionic):      0.000     -0.000      0.000

Averaged static dielectric constant:     12.936

Effective mass of hole (/effective_mass_hole_GGA.log)

hole
    -0.266     -0.000     -0.000
    -0.000     -0.266     -0.000
    -0.000     -0.000     -0.266
Diagonalized effective mass:     -0.266     -0.266     -0.266

Effective mass of electron (/Results/effective_mass_hole_GGA.log)

electron
    0.287      0.000      0.000
    0.000      0.287      0.000
    0.000      0.000      0.287
Diagonalized effective mass:      0.287      0.287      0.287

Ge¶

Ge is a well-known semiconductor with metallic band structure in conventional DFT schemes like LDA and PBE. In AMP², however, we can obtain the reliable band gap and band structure due to the band gap correction scheme. In this example, we calculate corrected band structure.

Band gap (/Results/band_gap_GGA.log)
This system is metallic.
! If it is not hybrid calculation, additional search is required for hybrid calculation.
Band structure (/Results/band_GGA.png and /Results/band_GGA.pdf)

Band gap from HSE@PBE (/Results/band_hybrid_GGA.log)
Band gap:      0.161 eV (Direct)

VBM: 0.0  0.0  0.0   :      2.875 eV
CBM: 0.0  0.0  0.0   :      3.036 eV

nVBM: 4  spin: 1
nCBM: 5  spin: 1
Corrected band structure (/Results/band_GGA_corrected.png and /Results/band_GGA_corrected.pdf)

NiO¶

NiO is one of the antiferromagnetic materials. In this example, we show the most stable magnetic spin ordering for NiO and its electronic configurations (band strucrue and density of states).