I do a relaxation about titanium oxide clusters with 22 atoms using QE. I found
the number of SCF cycles in the .out file is changed all the time, but the
number of BFGS steps is changed far slower than the number of SCF cycles during
the relaxation process, in fact, the number of SCF cycles is unchanged after a
while since it’s starting during the relaxation process. The energy of new
cycle is larger than the old one. And it can’t converge for 5 hours. Could
someone tell me something about this problem? Thank you for your help!
Total force = 0.012964 Total SCF correction = 0.000239
number of scf cycles = 358
number of bfgs steps = 58
energy old = -1662.9726523325 Ry
energy new = -1662.9726263315 Ry
CASE: energy _new > energy _old
new trust radius = 0.0011710614 bohr
new conv_thr = 0.0000000100 Ry
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