Hi all, I was able to generate the pseudopotential for Chromium from the input file below:
pg Cr
tm2 3.00
Cr car
0
5 3
4 0 1.00
4 1 0.00
3 2 5.00
2.55 2.55 2.55 0.0 0.0
12345678901234567890123456789012345678901234567890 Ruler
However when I tried to run a Siesta simulation, the following
error caused an abort of the program
prinput: ----------------------------------------------------------------------
CH_OVERLAP: THE NUMBER OF INTEGRATION POINTS MUST BE INCREASED
ch_overlap: rmx,rmax = 114.644678 32.169909
========================================================
- what is the reason
for that? What is CH_OVERLAP?
Thanks,
Andrey Semichaevsky
in2o3Cr.out
Description: in2o3Cr.out
