Report exception in bands and wrong highest band for magnezation element

aiida_sssp_workflow/protocol/control.yml

@@ -3,7 +3,7 @@ precheck:
     description: run on 150 v.s 200 v.s 300 Ry wavefunction cutoff with fix dual to give sense whether 200 Ry enough
 
     # max_wfc: 0 # Not used if run precision measurement veri with this protocol, just raise exception.
-    wfc_scan: [150, 200, 300] # at fix rho
+    wfc_scan: [150, 200, 300] # at fix dual
     nc_dual_scan: [] # set empty so rho test not run
     nonnc_dual_scan: []
     nonnc_high_dual_scan: []
@@ -12,7 +12,7 @@ standard:
     description: high wavefunction cutoff set and cutoffs dense interval therefore time consuming
 
     max_wfc: 200 # The max wfc cut for precision measurement
-    wfc_scan: [30, 35, 40, 45, 50, 55, 60, 65, 70, 75, 80, 90, 100, 120, 150, 200] # at fix rho
+    wfc_scan: [30, 35, 40, 45, 50, 55, 60, 65, 70, 75, 80, 90, 100, 120, 150, 200] # at fix dual
     nc_dual_scan: [2.0, 2.5, 3.0, 3.5, 4.0] # at fix wfc
     nonnc_dual_scan: [6.0, 6.5, 7.0, 7.5, 8.0]
     nonnc_high_dual_scan: [8.0, 9.0, 10.0, 12.0, 16.0, 18.0]
@@ -21,7 +21,7 @@ quick:
     description: low wavefunction cutoff set and cutoffs sparse interval therefore can run on local
 
     max_wfc: 200 # The max wfc cut for precision measurement
-    wfc_scan: [30, 40, 50, 60, 75, 100, 150, 200] # at fix rho
+    wfc_scan: [30, 40, 50, 60, 75, 100, 150, 200] # at fix dual
     nc_dual_scan: [3.0, 3.5, 4.0] # at fix wfc
     nonnc_dual_scan: [6.0, 7.0, 8.0]
     nonnc_high_dual_scan: [8.0, 10.0, 12.0, 18.0]
@@ -30,7 +30,7 @@ test:
     description: test only
 
     max_wfc: 35 # The max wfc cut for precision measurement
-    wfc_scan: [30, 35] # at fix rho
+    wfc_scan: [30, 35] # at fix dual
     nc_dual_scan: [] # at fix wfc
     nonnc_dual_scan: [] # at fix rho
     nonnc_high_dual_scan: [8.0, 12.0]
@@ -39,7 +39,7 @@ opsp:
     description: To running opsp verification, make the calculations finished fast.
 
     max_wfc: 40 # The max wfc cut for precision measurement
-    wfc_scan: [30, 35] # at fix rho
+    wfc_scan: [30, 35] # at fix dual
     nc_dual_scan: [2.0, 4.0] # at fix wfc
     nonnc_dual_scan: [6.0, 8.0]
     nonnc_high_dual_scan: [8.0, 12.0]

aiida_sssp_workflow/workflows/evaluate/_bands.py

@@ -170,13 +170,17 @@ def inspect_bands(self):
         # -1 colume for the highest eigenvalue of every kpoints
         # which might not be belong to one band if there are degeneracy
         # not enough until eigenvalues of all kpoints are greater than shift value.
-        highest_band = bands[:, -1]
+        if bands.ndim == 2:
+            highest_band = bands[:, -1]
+        elif bands.ndim == 3:
+            # for magnetization structure, the bands are 3d array.
+            highest_band = bands[:, :, -1]
 
         if np.all(highest_band > fermi_energy + self.inputs.fermi_shift.value):
             self.ctx.should_run_bands = False
         else:
             self.report(
-                f"highest band eigenvalue above fermi is {min(highest_band) - fermi_energy}, not enough, you want {self.inputs.fermi_shift.value}."
+                f"highest band eigenvalue above fermi is {highest_band.min() - fermi_energy}, not enough, you want {self.inputs.fermi_shift.value}."
             )
 
         self.ctx.ecutwfc = workchain.inputs.scf.pw.parameters["SYSTEM"]["ecutwfc"]