Dear colleagues,
siesta-4.1-b* seem to produce erronous *.EIG output (*** instead of kp
integers) if we use too many k-points (100000+, eg.60x60x60 in my case).
In result the *.EIG file cannot be used to obtain DOS with Eig2DOS.
It can be corrected by the following modifications in ioeig.f (Src
subdir), e.g.:
line: write(iu,"(3i6)") no, nspinS, nk
change to: write(iu,"(3i7)") no, nspinS, nk ! or e.g. "(i6,i1,x,i7)"
line: write(iu,"(i5,10f12.5,/,(5x,10f12.5))")
change to: write(iu,"(i6,10f12.5,/,(5x,10f12.5))")
I am also not sure if the format for weights in *KP lines is correct (is
this accuracy sufficient for large nk? Maybe better use exponential
format?
Best wishes,
Tomasz
