Merge pull request #151 from AnguseZhang/fixvasp6

Fix TITEL bugs when reading VASP6's OUTCAR

Author: amcadmus

dpdata/vasp/outcar.py

@@ -5,17 +5,17 @@ def system_info (lines, type_idx_zero = False) :
     atom_numbs = None
     nelm = None
     for ii in lines: 
-        if 'TITEL  =' in ii : 
+        if 'TITEL' in ii : 
             # get atom names from POTCAR info, tested only for PAW_PBE ...
             _ii=ii.split()[3]
             if '_' in _ii:
                 # for case like : TITEL  = PAW_PBE Sn_d 06Sep2000
                 atom_names.append(_ii.split('_')[0])
             else:
                 atom_names.append(_ii)
-        elif 'NELM' in ii :
-            nelm = int(ii.split()[2][:-1])
-            break;
+        elif 'NELM' in ii and nelm == None:
+            # will read only first nelm
+            nelm = int(ii.split()[2].rstrip(";"))
         elif 'ions per type' in ii :
             atom_numbs_ = [int(s) for s in ii.split()[4:]]
             if atom_numbs is None :