Dear Quantum ESPRESSO’s users and developers, I have released Customized version of QEv6.1: https://github.com/nisihara1/q-e/releases/tag/v6.1-nisihara .
Some algorithms are implemented in this release: * New geometry optimization (SR1-BFGS) * New NEB optimization (L-BFGS, L-SR1) * RMM-DIIS diagonalization to solve KS-equation SCF and relaxation calculations may be faster. I hope that this version will be used by everyone. If it will have earned a good reputation, I will pull-request onto the official repository. Best regards, Satomichi Nishihara
_______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
