on top of this existing tutorial:
http://docs.quantumwise.com/tutorials/intro_vnl_atk1/intro_vnl_atk1.htmlI treid to add the PDOS ProjectedDensityOfStates( from the vnl. However, after running in with the atkpython, I got the following error.
1 Traceback (most recent call last):
2 File "SiC.py", line 79, in <module>
3 Traceback (most recent call last):
4 File "SiC.py", line 79, in <module>
5 Traceback (most recent call last):
6 File "SiC.py", line 79, in <module>
7 Traceback (most recent call last):
8 File "SiC.py", line 79, in <module>
9 projected_density_of_states = ProjectedDensityOfStates(
10 projected_density_of_states = ProjectedDensityOfStates(
11 projected_density_of_states = ProjectedDensityOfStates(
12 NameError: name 'ProjectedDensityOfStates' is not defined
13 NameError: application called MPI_Abort(MPI_COMM_WORLD, 1) - process 3
14 name 'ProjectedDensityOfStates' is not defined
15 application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
16 NameError: name 'ProjectedDensityOfStates' is not defined
17 projected_density_of_states = ProjectedDensityOfStates(
18 application called MPI_Abort(MPI_COMM_WORLD, 1) - process 1
19 NameError: name 'ProjectedDensityOfStates' is not defined
20 application called MPI_Abort(MPI_COMM_WORLD, 1) - process 2