[ase-users] socket I/O calculators for VASP

[huangx8 at sustech.edu.cn]

Dear ASE developers, 

I am trying to do constrained minima-hopping using ASE coupled with VASP calculator. In this calculations, ASE and VASP do ionic and electronic relaxation, respectively. It is found that, however, this separate relaxation severely limits the overall efficiency, especially for molecular dynamics simulation. In the online manual, I find that ASE can be set to communicate with several external codes using sockets, while it does not contain VASP.  Because minima-hopping is a powful tool to search for golabl minima and VASP is one of the highest efficent DFT codes, I really hope that the developer could further develop this feature for VASP or give me some advices to solve this issue. Thank you very much!

Best Regards,
Xiang Hang



huangx8 at sustech.edu.cn
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