Hello users,
i have a question about using optic calculation with VCA methode, is there special input variables. For me, i use just this for A1-x Bx C alloys with Zinc blend structure 'for this (X=0.5) :
natom 2
ntypat 2
rprim 0.0 0.5 0.5
0.5 0.0 0.5
0.5 0.5 0.0
xred
0.0 0.0 0.0
1/4 1/4 1/4
typat 1 2 3
npsp 3
ntypalch 2
mixalch 0.5 0.5 0.00
0.00 0.00 1.00
the calculation work successfully, but it stopped in dataset 4 by this in end of log:
initwf : disk file gives npw= 10015 nband= 20 for kpt number= 49
initwf : 20 bands have been initialized from disk
initwf : disk file gives npw= 10030 nband= 20 for kpt number= 50
initwf : 20 bands have been initialized from disk
initwf : the number of similar message is sufficient... stop printing them
optic by using VCA
Moderator: bguster