Hi dear wien2k users
I want to simulate the LaNi5H7 compound. To do this, I first found the
optimum RKmax equal to 4.5. Then, For finding the equilibrium volume,
I used "Optimize Prog." (Gmax=18, MT radii of 2.35, 1.79 and 0.9 a.u.
for La, Ni, H atoms respectively.). The variation of volume was set
Why would you change RKmax when a problem occurs in lapw0 ??
Increase the FFT-grid in case.in0 (either the 3 numbers explicitly or the
multiplicative factor).
Most likely you should also rerun the previous volumes (starting from the
converged
results) with the modified case.in0 file.
Am 17.04.2
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