Dear Prof. Peter and experts
I tried to run DFT(PBE)+U calculation for hexagonal AgAlO2 structure.
1. Initialised without any problem.
2. runsp_lapw -orb -ec 0.0001 -cc 0.0005 -i 2 -fc 2 works fine but
if I run
3. runsp_c_lapw -orb -ec 0.0001 -cc 0.0005 -i 2 -fc 2 gave me two
Hi,
In the past and very recently, we investigated the discontinuity
in the laplacian and ELF function in particular. It is difficult
to give a general conclusion since we considered only two
cases (Li and diamond), but what we observed is that
reasons to have a big discontinuity are:
1) For
Laurence Marks:
Thanks for comments. I use w2web where i click on lcore and dstart. "RMTCheck"
occurs in the script SRC/x_lapw, but i'm unaware of its use.
Observations:
the harmonic vcoul and the radially extended vcoul_asa are perfectly continuous
for C, O, and Ru;
the harmonic clmsum and the
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