[QE-users] Not converging

[Chiara Cignarella]

Dear Gulshan,

In relax and vc-relax calculations the error:

 Error in routine bfgs (1):
 dE0s is positive which should never happen

in most of the cases tells that  you already reached the relaxed structure.

Hope this helps

Best regards
Chiara Cignarella

—————————————
PhD student
EDMX, EPFL
Lausanne

On 18 Jun 2024, at 16:35, Gulshan Kumar via users <users at lists.quantum-espresso.org> wrote:


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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