fix: fix the judgement of convergence in abacus/scf (#360)

Author: pxlxingliang

dpdata/abacus/scf.py

@@ -104,15 +104,11 @@ def get_energy(outlines):
             Etot = float(line.split()[1]) # in eV
             break
     if not Etot:
-        not_converge = False
-        for line in outlines:
-            if "convergence has NOT been achieved!" in line:
-                not_converge = True
-                raise RuntimeError("convergence has NOT been achieved in scf!")
-                break
-        if not not_converge:
-            raise RuntimeError("Final total energy cannot be found in output. Unknown problem.")
-    return Etot
+       raise RuntimeError("Final total energy cannot be found in output. Unknown problem.")
+    for line in outlines:
+        if "convergence has NOT been achieved!" in line:
+            return Etot,False
+    return Etot,True
 
 def get_force (outlines, natoms):
     force = []
@@ -156,7 +152,15 @@ def get_frame (fname):
     celldm, cell = get_cell(geometry_inlines) 
     atom_names, natoms, types, coords = get_coords(celldm, cell, geometry_inlines, inlines) 
 
-    energy = get_energy(outlines) 
+    energy,converge = get_energy(outlines) 
+    if not converge:
+        return {'atom_names':atom_names,\
+                'atom_numbs':natoms,\
+                'atom_types':types,\
+                'cells':[],\
+                'coords':[],\
+                'energies':[],\
+                'forces':[]}
     force = get_force (outlines, natoms) 
     stress = get_stress(outlines) 
     if stress is not None:

tests/abacus.scf/INPUT.fail

@@ -0,0 +1,18 @@
+INPUT_PARAMETERS
+#Parameters	(General)
+suffix 			ch4fail
+stru_file 	        STRU.ch4 #the filename of file containing atom positions
+kpoint_file        	KPT.ch4 #the name of file containing k points
+pseudo_dir		./
+ntype			2
+nbands		  	8
+#Parameters (Accuracy)
+ecutwfc			100
+symmetry		1
+scf_nmax		50
+smearing_method		gauss #type of smearing: gauss; fd; fixed; mp; mp2; mv
+smearing_sigma		0.01
+mixing_type 		plain
+mixing_beta 		0.5
+cal_force 		1
+cal_stress 		1