thermo_pw
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dE0s is positive which should never happen
Hello. I'm trying to calculate elastic constants of a series of organic crystals and here's what I get. It seems that the vc-relax routine is limited by 20 iterations maximum (which IMHO is unreasonable). What is the way around?
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task # 0
from bfgs : error # 1
dE0s is positive which should never happen
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