Dielectric ok!

RemiHelleboid · Nov 30, 2023 · 000378d · 000378d
1 parent 203e037
commit 000378d
Show file tree

Hide file tree

Showing 12 changed files with 481 additions and 31 deletions.
diff --git a/apps/epsilon.cpp b/apps/epsilon.cpp
@@ -269,7 +269,7 @@ int main(int argc, char** argv) {
 
     MPI_Barrier(MPI_COMM_WORLD);
     double start = MPI_Wtime();
-    MyDielectricFunc.compute_dielectric_function(eta_smearing);
+    MyDielectricFunc.compute_dielectric_function(eta_smearing, process_rank);
     MyDielectricFunc.clear_eigen_states();
 
     MPI_Barrier(MPI_COMM_WORLD); /* IMPORTANT */

diff --git a/doc/band_structure_Ge_soc.png b/doc/band_structure_Ge_soc.png
diff --git a/parameter_files/materials-cohen.yaml b/parameter_files/materials-cohen.yaml
@@ -0,0 +1,277 @@
+# Materials parameters for the Empirical Pseudopotential Method.
+# All the parameters are from: Chelikowsky, J. R. & Cohen, M. L. Nonlocal pseudopotential calculations for the electronic structure of eleven diamond
+# and zinc-blende semiconductors. Phys. Rev. B 14, 556–582 (1976).
+---
+materials:
+  - name: Silicon
+    symbol: Si
+    lattice-constant: 5.43
+    pseudo-potential-parameters:
+      V3S: -0.210
+      V4S: 0.0
+      V8S: 0.040
+      V11S: 0.080
+      V3A: 0.0
+      V4A: 0.0
+      V8A: 0.0
+      V11A: 0.0
+    non-local-parameters:
+      alpha_0_cation: 0.55
+      beta_0_cation: 0.32
+      A2_cation: 0.0
+      alpha_0_anion: 0.55
+      beta_0_anion: 0.32
+      A2_anion: 0.0
+      R0_cation: 1.06
+      R2_cation: 0.0
+      R0_anion: 1.06
+      R2_anion: 0.0
+      well_type: "square"
+
+  - name: Germanium
+    symbol: Ge
+    lattice-constant: 5.65
+    pseudo-potential-parameters:
+      V3S: -0.221
+      V4S: -0.160
+      V8S: 0.019
+      V11S: 0.056
+      V3A: 0.0
+      V4A: 0.0
+      V8A: 0.0
+      V11A: 0.0
+    non-local-parameters:
+      alpha_0_cation: 0.0
+      beta_0_cation: 0.0
+      A2_cation: 0.275
+      alpha_0_anion: 0.0
+      beta_0_anion: 0.0
+      A2_anion: 0.275
+      R0_cation: 0.0
+      R2_cation: 1.22
+      R0_anion: 0.0
+      R2_anion: 1.22
+      well_type: "gaussian"
+
+  - name: Tin
+    symbol: Sn
+    lattice-constant: 6.49
+    pseudo-potential-parameters:
+      V3S: -0.190
+      V4S: -0.144
+      V8S: -0.008
+      V11S: 0.040
+      V3A: 0.0
+      V4A: 0.0
+      V8A: 0.0
+      V11A: 0.0
+    non-local-parameters:
+      alpha_0_cation: 0.0
+      beta_0_cation: 0.40
+      A2_cation: 0.70
+      alpha_0_anion: 0.0
+      beta_0_anion: 0.40
+      A2_anion: 0.70
+      R0_cation: 1.06
+      R2_cation: 1.41
+      R0_anion: 1.06
+      R2_anion: 1.41
+      well_type: "square"
+
+  - name: GalliumPhosphide
+    symbol: GaP
+    lattice-constant: 5.45
+    pseudo-potential-parameters:
+      V3S: -0.230
+      V4S: 0.0
+      V8S: 0.020
+      V11S: 0.057
+      V3A: 0.100
+      V4A: 0.070
+      V8A: 0.000
+      V11A: 0.025
+    non-local-parameters:
+      alpha_0_cation: 0.0
+      beta_0_cation: 0.30
+      A2_cation: 0.40
+      alpha_0_anion: 0.32
+      beta_0_anion: 0.05
+      A2_anion: 0.045
+      R0_cation: 1.27
+      R2_cation: 1.180
+      R0_anion: 1.06
+      R2_anion: 1.180
+      well_type: "square"
+
+  - name: GalliumArsenide
+    symbol: GaAs
+    lattice-constant: 5.65
+    pseudo-potential-parameters:
+      V3S: -0.214
+      V4S: -0.157
+      V8S: 0.014
+      V11S: 0.067
+      V3A: 0.055
+      V4A: 0.038
+      V8A: 0.008
+      V11A: 0.001
+    non-local-parameters:
+      alpha_0_cation: 0.0
+      beta_0_cation: 0.0
+      A2_cation: 0.125
+      alpha_0_anion: 0.0
+      beta_0_anion: 0.0
+      A2_anion: 0.625
+      R0_cation: 1.27
+      R2_cation: 1.223
+      R0_anion: 1.06
+      R2_anion: 1.223
+      well_type: "gaussian"
+
+  - name: IndiumPhosphide
+    symbol: InP
+    lattice-constant: 5.86
+    pseudo-potential-parameters:
+      V3S: -0.235
+      V4S: 0.0176
+      V8S: 0.000
+      V11S: 0.053
+      V3A: 0.080
+      V4A: 0.060
+      V8A: 0.0033
+      V11A: 0.030
+    non-local-parameters:
+      alpha_0_cation: 0.0
+      beta_0_cation: 0.25
+      A2_cation: 0.55
+      alpha_0_anion: 0.30
+      beta_0_anion: 0.05
+      A2_anion: 0.35
+      R0_cation: 1.27
+      R2_cation: 1.269
+      R0_anion: 1.06
+      R2_anion: 1.269
+      well_type: "square"
+
+  - name: IndiumArsenide
+    symbol: InAs
+    lattice-constant: 6.05
+    pseudo-potential-parameters:
+      V3S: -0.230
+      V4S: -0.172
+      V8S: 0.000
+      V11S: 0.045
+      V3A: 0.055
+      V4A: 0.045
+      V8A: 0.020
+      V11A: 0.010
+    non-local-parameters:
+      alpha_0_cation: 0.0
+      beta_0_cation: 0.35
+      A2_cation: 0.50
+      alpha_0_anion: 0.0
+      beta_0_anion: 0.25
+      A2_anion: 1.0
+      R0_cation: 1.27
+      R2_cation: 1.310
+      R0_anion: 1.06
+      R2_anion: 1.310
+      well_type: "square"
+
+
+  - name: IndiumAntimonide
+    symbol: InSb
+    lattice-constant: 6.47
+    pseudo-potential-parameters:
+      V3S: -0.200
+      V4S: -0.153
+      V8S: 0.010
+      V11S: 0.044
+      V3A: 0.044
+      V4A: 0.030
+      V8A: 0.017
+      V11A: 0.015
+    non-local-parameters:
+      alpha_0_cation: 0.0
+      beta_0_cation: 0.45
+      A2_cation: 0.55
+      alpha_0_anion: 0.0
+      beta_0_anion: 0.48
+      A2_anion: 0.70
+      R0_cation: 1.27
+      R2_cation: 1.40
+      R0_anion: 1.06
+      R2_anion: 1.40
+      well_type: "square"
+
+  - name: ZincSelenide 
+    symbol: ZnSe
+    lattice-constant: 5.65
+    pseudo-potential-parameters:
+      V3S: -0.218
+      V4S: -0.155
+      V8S: 0.029
+      V11S: 0.064
+      V3A: 0.139
+      V4A: 0.062
+      V8A: 0.023
+      V11A: 0.016
+    non-local-parameters:
+      alpha_0_cation: 0.0
+      beta_0_cation: 0.0
+      A2_cation: -0.125
+      alpha_0_anion: 0.0
+      beta_0_anion: 0.0
+      A2_anion: 0.925
+      R0_cation: 0.0
+      R2_cation: 1.223
+      R0_anion: 0.0
+      R2_anion: 1.223
+      well_type: "gaussian"
+
+  - name: CadmiumTelluride 
+    symbol: CdTe
+    lattice-constant: 6.48
+    pseudo-potential-parameters:
+      V3S: -0.220
+      V4S: -0.165
+      V8S: 0.00
+      V11S: 0.062
+      V3A: 0.060
+      V4A: 0.050
+      V8A: 0.029
+      V11A: 0.025
+    non-local-parameters:
+      alpha_0_cation: 0.0
+      beta_0_cation: 0.4
+      A2_cation: 0.00
+      alpha_0_anion: 1.37
+      beta_0_anion: 0.4
+      A2_anion: 2.0
+      R0_cation: 1.37
+      R2_cation: 1.40
+      R2_anion: 1.223
+      R0_anion: 1.40
+      well_type: "square"
+
+  # - name: AluminiumAntimonide
+  #   symbol: AlSb
+  #   lattice-constant: 6.13
+  #   pseudo-potential-parameters:
+  #     V3S: -0.21
+  #     V8S: 0.02
+  #     V11S: 0.06
+  #     V3A: 0.06
+  #     V4A: 0.04
+  #     V11A: 0.02
+
+  # - name: AlAs
+  #   symbol: AluminiumArsenide
+  #   lattice-constant: 5.6605
+  #   pseudo-potential-parameters:
+  #     V3S: -0.221
+  #     V8S: 0.025
+  #     V11S: 0.07
+  #     V3A: 0.08
+  #     V4A: 0.05
+  #     V11A: -0.04
diff --git a/python/EPM/EPM.py b/python/EPM/EPM.py
@@ -496,6 +496,6 @@ def main_band_structure(mat_params: pMat.MaterialParameterEPM, n_points):
     # plot_wave_function_real_space(MyMaterial, k_gamma, rmin, rmax, Nxyz)
 
     Nxyz = 20
-    # main_epsilon(MyMaterial, Nxyz, q_vect, n_valence, n_conduction)
+    main_epsilon(MyMaterial, Nxyz, q_vect, n_valence, n_conduction)
 
 
diff --git a/python/plots/plot_eps_vs_energy.py b/python/plots/plot_eps_vs_energy.py
@@ -9,7 +9,10 @@
 from pathlib import Path
 
 
+import sys
+
 try:
+    import scienceplots
     plt.style.use(['science', 'high-vis'])
 except Exception:
     print('Could not load style sheet')
@@ -19,7 +22,7 @@
 mpl.rcParams['figure.figsize'] = [3.5, 2.8]
 
 
-def plot_dielectric_function_vs_energy(filename: str):
+def plot_dielectric_function_vs_energy(filename: str, ax):
     # energies, eps_r, eps_i = np.loadtxt(filename, unpack=True, skiprows=1, delimiter=',')
     data = np.loadtxt(filename, unpack=True, skiprows=1, delimiter=',')
     energies = data[0]
@@ -28,21 +31,25 @@ def plot_dielectric_function_vs_energy(filename: str):
         eps_i = data[2]
     else:
         eps_i = np.zeros_like(eps_r)
+    label = Path(filename).stem.split('_')[2::]
+    label = ["{:.0f}".format(float(x)) for x in label]
+    s = "$\mathbf{k} = (" + " \ ".join(label) + ")$"
+    ax.plot(energies, eps_r, label=s)
+    # ax.plot(energies, eps_i, "-", label="Imaginary", c='r')
+    abs_eps = np.sqrt(eps_r**2 + eps_i**2)
+    # ax.plot(energies, abs_eps, label=s)
+
+
+if __name__ == '__main__':
+    list_files = sys.argv[1:]
     fig, ax = plt.subplots()
-    ax.plot(energies, eps_r, label="Real", c='b')
-    ax.plot(energies, eps_i, "-", label="Imaginary", c='r')
+    for filename in list_files:
+        plot_dielectric_function_vs_energy(filename, ax)
     ax.set_xlabel('Energy [eV]')
     ax.set_ylabel('$\epsilon$')
     ax.legend()
     # ax.set_title('Eps vs Energy')
     fig.tight_layout()
-    filename =f"{Path(filename).with_suffix('.pdf')}"
-    fig.savefig(filename)
-
-
-if __name__ == '__main__':
-    parser = ArgumentParser()
-    parser.add_argument('-f', '--filename', type=str, help='Filename of the dielectric function.')
-    args = parser.parse_args()
-    plot_dielectric_function_vs_energy(args.filename)
+    filename =f"{Path(list_files[0]).with_suffix('.png')}"
+    fig.savefig(filename, dpi=600)
     plt.show()