Enocoutered Error in runing get_cube.py

[suryaphy520]

Respected sir, When I run the get_cube.py file after all necessary steps it shows an error, read as ValueError: max() arg is an empty sequence. How can I reslove this issue. Can you plz help me.

[yohyamamoto]

It's most likely your arguments for the get_cube.py.

First compile the cube_exe by running make cube -f Makefile

With the current code, I had to edit the Makefile where the line starts with CUBEOBJ needs to be:

CUBEOBJ = mod_periodic_table.o new_input_reader.o $(CUBEBASICS) $(FBASICS) $(METAGGA) $(EXTRAFIL) $(POSTACTIVE) $(BASIS) $(DISP) $(WFX) $(DMAT) $(GROUPOBJ) $(EFPOBJ) $(SIC) $(SIC2) $(SIC3) $(LOCALSIC) $(LEVY_PERDEW)

This change is pushed for your convenience.

Once you have cube_exe, you can use the get_cube.py with a syntax as follows,

python3 get_cube.py --cube cubefilename calculation_directory_path cube_exe_directory_path

Say you have the directory tree something like

flosic_dir
├── cube_exe
├── get_cube.py
├── nrlmol_exe
└── test_calculation
    └── generate_cube_here

Then you go to the test_calculation and run
python3 ../get_cube.py --cube cubefilename ./ ../

I suppose you can also copy these files to your working directory. In which case, python3 get_cube.py --cube cubefilename ./ ./