[QE-users] Not converging

[Gulshan Kumar]

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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