2020-02-01 crushed a bug preventing to use same different spd on same…

… atoms, updated readme.

README.md

@@ -79,7 +79,7 @@ where in the arguments of `--spd`:
 
 More command line arguments can be found by `pyband -h`.
 
-For Mac users, [iterm2](https://iterm2.com/) combined with [imgcat](https://iterm2.com/documentation-shell-integration.html) can be used to show inline image. Just modify the last line from:
+For Mac users, [iterm2](https://iterm2.com/) combined with [imgcat](https://iterm2.com/documentation-shell-integration.html) can be used to show inline images. Just modify the last line from:
 ```
         call(['feh', '-xdF', opts.bandimage])
 ```
@@ -88,6 +88,14 @@ to
         call(['~/.iterm2/imgcat',  opts.bandimage])
 ```
 
+more example:
+
+`pyband --occ '3 4' --spd '1' --occMc 'red' --occ '3-4' --spd '2-3' --occMc 'blue'`
+
+![band_example_1](examples/band_example.png)
+
+
+
 ## pydos
 
 This script is used to plot partial density of states (pDOS) from VASP `PROCAR`

pyband

@@ -482,7 +482,7 @@ def command_line_arg():
 
     par.add_option('--spd',
             action='append', type="string", dest='spdProjections',
-            default=None,
+            default=[],
             help='Spd-projected wavefunction character of each KS orbital.')
 
     par.add_option('--lsorbit',
@@ -517,6 +517,7 @@ if __name__ == '__main__':
         opts.occMarkerSize = occMs
 
         whts = []
+        iterater = 0
         for occ in opts.occ:
             # CCX 2020-01-31 prase input range of atoms
             occTmp = praseAtoms(occ)
@@ -540,7 +541,7 @@ if __name__ == '__main__':
                     print "number of projections does not match number of occupations"
                     sys.exit(0)
                 # set angall to corresponding item of spdProjections
-                angall = opts.spdProjections[opts.occ.index(occ)]
+                angall = opts.spdProjections[iterater]
                 # praser input spd information
                 angTmp = prasespds(angall)
                 angularM = list(set(angTmp))
@@ -552,6 +553,8 @@ if __name__ == '__main__':
             else:
                 whts.append(WeightFromPro(opts.procar, whichAtom=occAtom,
                     lsorbit=opts.lsorbit))
+            iterater += 1
+
     else:
         # if opts.spdProjections:
         #     angularM = [int(x) for x in opts.spdProjections.split()]