Alexandr Fonari
Alexandr Fonari
Your EIGENVAL contains only 4 k-points: 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2500000E+00 0.0000000E+00 0.0000000E+00 0.5000000E+00 0.0000000E+00 0.0000000E+00 0.2500000E+00 0.2500000E+00 0.0000000E+00 These seems to be form an SCF calculation. You will need to...
eigval[i] is zero. Can you attach EIGENVAL file? and input command.
Can you also attach the INPCAR?
Step size is the second line in the INPCAR, in your case is 0.01. The error appears because one of the eigenvalues is zero, try to increase the step size.
I would suggest making it work with at least one step first.
This is expected.
Sorry, I don't know.
Linkers fails to link LAPACK. Try fixing PATH / LD_LIBRARY_PATH. But really, switch to python version - emc.py
Try this http://icl.cs.utk.edu/lapack-forum/viewtopic.php?f=12&t=3336 Or python version.
You can't get the effective mass in a fixed direction using this method. Since directions are the eigenvectors of the matrix. You can use parabola method to compute eff mass...