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 <[email protected]> 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 _______________________________________________ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
_______________________________________________ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
