here is the problem! you told QE to only do 80 iterations in a scf step.
After the 80 iterations there was no convergence and the calculation
stopped. If you want it to continue to the next step and let QE move the
atoms even if the first scf iteration did not converge you should use
the following flag together with the electron_maxstep:
scf_must_converge = .false.
--
*Dr. Lucian Dragos Filip*
National Institute of Materials Physics
Atomistilor str. 405A, PO Box MG. 7
Magurele, 077125
Bucharest, Romania
E-mail: [email protected]
Website: https://lucianfilip.wordpress.com/
_______________________________________________
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
