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QuantumATK => General Questions and Answers => Topic started by: beauyy on December 8, 2022, 13:11

Title: error in PDOS calculation
Post by: beauyy on December 8, 2022, 13:11

Dear all,

I built a script to customize the PDOS of a spin-polarized nanoribbon. But an error occurs.
How can I modify the PDOS script to make it run correctly.
The error information is as follows:

Traceback (most recent call last):
  File "/public/home/heyy/ATKJOBS/221208-LGvHMutP/pdos-z-GN-1.py", line 126, in <module>
Traceback (most recent call last):
  File "/public/home/heyy/ATKJOBS/221208-LGvHMutP/pdos-z-GN-1.py", line 126, in <module>
Traceback (most recent call last):
  File "/public/home/heyy/ATKJOBS/221208-LGvHMutP/pdos-z-GN-1.py", line 126, in <module>
    projection_list = Projection(atom=[Carbon], l_quantum_numbers=[1], m_quantum_numbers=[-1, 0, 1], spin=Spin.up)
AttributeError: 'module' object has no attribute 'up'
    projection_list = Projection(atom=[Carbon], l_quantum_numbers=[1], m_quantum_numbers=[-1, 0, 1], spin=Spin.up)
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 2

Title: Re: error in PDOS calculation
Post by: gozde on December 8, 2022, 13:54

Hi,

Have you tried spin=Spin.Up with capital U instead of spin=Spin.up ?

Title: Re: error in PDOS calculation
Post by: beauyy on December 8, 2022, 14:04

Thanks. You are right.