Calculation Process Summary

This is a summary of the process in generating the ELF plots without any sort of explanations.

Generating ELF data:

Create the CTRL file
Run lmhart.run
Check overlap with lmovl.run
If CTRL file did not converge, insert empty spheres - lmes.run
Check overlap again with lmovl.run
If CTRL still does not converge, change VERBOS = 50, run lmctl.run, increase OMMAX1 and OMMAX2 values in Category SCALE - .18 .20 .22 and .45 .50 .55 in the CTRL file
Check overlap again with lmovl.run
Run lmctl.run (with VERBOS = 50)
If planning on plotting figures in VESTA, be sure the vector grids in Categories SCTRUC and SCELL are set equal to PLOT
Run lmstr.run
If error occurs (file STR does not exist) - increase RMAXS in Category STR (= 5)
Set CHARGE = T in Category OPTIONS, ELF = T in Category CHARGE, and FORMAT = 3 in Category PLOT in the CTRL file. Remember to increase the number of data points to calculate (multiplying by 10 in each direction is probably enough).
Run lm.run This step is the time killer - type nohup before the program name and & at the end so you can log off without stopping the calculations.
ELF file is created.

Creating the structure file:

Start with a new CTRL file without any empty spheres.
Change VERBOS = 50 in the CTRL file
Run lmctl.run
Change IACTIVE = T in Category IO, WRIBAS = T in Category OPTIONS, and FORMAT = 3 in Category PLOT (to produce dx files).
Run lmctl.run again - interactively create the structure
cstruc.dx file is generated.

Producing the ELF figure with structure and ELF isosurface

Copy three files into a new directory: ELF, cstruc.dx, and rhoelf.net
Edit rhoelf.net to include the correct paths for the import files (cstruc.dx and ELF)
Open rhoelf.net in DataExplorer
Change Scalar value to show desired isosurface ELF value
Execute visual program

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