Casey Brock

Thanks for the help, Kay. I used the first input file you suggested and didn't see...

I am using Elk 2.3.22 to calculate the lattice constant of lithium fluoride. I have...

Also, here's the input file for the point on the plot with the highest energy. The...

I am using Elk 2.3.22 to calculate the lattice constant of lithium fluoride. I have...

Here is the calculated energy plotted against lattice constant. You can see that...

I am using Elk 2.3.22 to calculate the lattice constant of lithium fluoride. I have...

Thanks, Kay. It's working fine now.