Update Tutorial_PbTe.ipynb

Added the "k_offset = [0, 0, 0]" into the tutorial.
SSCHAcode · May 15, 2023 · edae01c · edae01c
1 parent 1ec3aff
commit edae01c
Showing 1 changed file with 2 additions and 0 deletions.
diff --git a/Tutorials/PbTe/Tutorial_PbTe.ipynb b/Tutorials/PbTe/Tutorial_PbTe.ipynb
@@ -570,6 +570,7 @@
     "# (You can substitute the following two lines with the calculator you prefer)\n",
     "input_params[\"calculation\"] = \"scf\" # Setup the simple DFT calculation\n",
     "\n",
+    "k_offset = [0, 0, 0]\n",
     "espresso_calc = Espresso(pseudopotentials = pseudos, input_data = input_params, kspacing = k_spacing, koffset = k_offset)\n",
     "\n",
     "# Now we use the espresso calculator to compute all the configurations\n",
@@ -927,6 +928,7 @@
     "# We generate the ASE espresso calculator\n",
     "input_params[\"calculation\"] = \"scf\" # Setup the simple DFT calculation\n",
     "\n",
+    "k_offset = [0, 0, 0]\n",
     "espresso_calc = Espresso(pseudopotentials = pseudos, input_data = input_params, kspacing = k_spacing, koffset = k_offset)\n",
     "\n",
     "# Now we use the espresso calculator with the cluster to send the calculation in the remote cluster.\n",