Dear Saswata:
your calculation is not converged.
Reduce DM.MixingWeight; try DM.NumberPulay 2
Moreover check if you'd need more than one k-point,
in order to get convergence of forces.
Good luck,
Andrei Postnikov
+-- Dr. Andrei Postnikov Tel. +33-387315873 - mobile +33-666784053 ---+
dear frnds,
i have got a problem where with the siesta run i have optimized force on the
atoms very easily,but the total energy is not optimized.this should not be the
normal case as force is the derivative of energy..i am attaching both the input
.fdf file and output .out file so that with
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