[Q-e-developers] Customized version of QEv6.1

nisihara225 at gmail.com nisihara225 at gmail.com
Sun Mar 26 04:17:02 CEST 2017


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

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