Hi,
I am trying to do a phase transition at high pressure, but when I am going
some higher pressure, let's say 8 GPa or more, the error comes out as below:
number of scf cycles = 2
number of bfgs steps = 1
enthalpy old = -3747.6422882532 Ry
enthalpy new = -3747.6337433859 Ry
CASE: enthalpy_new > enthalpy_old
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine bfgs (1):
dE0s is positive which should never happen
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
What can be done Please help.
--
Gulshan Kumar
Ph.D. -EH
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