Added a possibility to read EFERMI from LOCPROJ

Noramlly, the Fermi energy is read from DOSCAR. However, this does
not work in case of a self-consistent calculation in which DOSCAR
is not written between iterations. One of the options is
to modify slightly the output to LOCPROJ and add EFERMI to the
first line.

python/converters/__init__.py

@@ -22,7 +22,8 @@
 
 from wien2k_converter import Wien2kConverter
 from hk_converter import HkConverter
+from vasp_converter import VaspConverter
 
-__all__ =['Wien2kConverter','HkConverter']
+__all__ =['Wien2kConverter','HkConverter','VaspConverter']
 
 

python/converters/plovasp/elstruct.py

@@ -47,7 +47,10 @@ class ElectronicStructure:
 # Note that one should not subtract this Fermi level from eigenvalues
 # here because the true Fermi level might be provided by conf-file
 # (for instance, for spaghetti calculations)
-        self.efermi = vasp_data.doscar.efermi
+        try:
+            self.efermi = vasp_data.doscar.efermi
+        except AttributeError:
+            pass
 
 # Note that the number of spin-components of projectors might be different from those
 # of bands in case of non-collinear calculations
@@ -74,6 +77,7 @@ class ElectronicStructure:
             print "eigvals from LOCPROJ"
             self.eigvals = vasp_data.plocar.eigs
             self.ferw = vasp_data.plocar.ferw.transpose((2, 0, 1))
+            self.efermi = vasp_data.plocar.efermi
 
 # For later use it is more convenient to use a different order of indices
 # [see ProjectorGroup.orthogonalization()]

python/converters/plovasp/vaspio.py

@@ -40,7 +40,7 @@ class VaspData:
     """
     Container class for all VASP data.
     """
-    def __init__(self, vasp_dir, read_all=True):
+    def __init__(self, vasp_dir, read_all=True, efermi_required=True):
         self.vasp_dir = vasp_dir
 
         self.plocar = Plocar()
@@ -59,8 +59,16 @@ class VaspData:
                 self.eigenval.eigs = None
                 self.eigenval.ferw = None
                 print "!!! WARNING !!!: Error reading from EIGENVAL, trying LOCPROJ"
-                pass
-            self.doscar.from_file(vasp_dir)
+            try:
+                self.doscar.from_file(vasp_dir)
+            except (IOError, StopIteration):
+                if efermi_required:
+#                    raise Exception("Efermi cannot be read from DOSCAR")
+                    pass
+                else:
+# TODO: This a hack. Find out a way to determine ncdij without DOSCAR
+                    print "!!! WARNING !!!: Error reading from DOSCAR, taking Efermi from config"
+                    self.doscar.ncdij = self.plocar.nspin
 
 ################################################################################
 ################################################################################
@@ -202,7 +210,9 @@ class Plocar:
         with open(locproj_filename, 'rt') as f:
             line = f.readline()
             line = line.split("#")[0]
-            self.nspin, nk, self.nband, nproj = map(int, line.split())
+            sline = line.split()
+            self.nspin, nk, self.nband, nproj = map(int, sline[:4])
+            self.efermi = float(sline[4])
 
             plo = np.zeros((nproj, self.nspin, nk, self.nband), dtype=np.complex128)
             proj_params = [{} for i in xrange(nproj)]