Top Page > Browsing

Optimized norm-conserving Vanderbilt pseudopotentials Date: 2014/07/24 19:52 Name: chrinide   <chrinide@gmail.com> Hi Ozaki san, Recently, D. R. Hamann (PHYSICAL REVIEW B 88, 085117 (2013)) developped a Optimized norm-conserving Vanderbilt pseudopotentials procedue which could be further optimized the MKB norm-conserving pseudopotential implemented in OpenMX & ADPACK. It looks this OV pseudopotential can get very good results. It will be very helpful if this OV pseudopotential could be implement in OpenMX & ADPACK. D. R. Hamann's website: http://mat-simresearch.com/

Page: [1]

Re: Optimized norm-conserving Vanderbilt pseudopotentials ( No.1 ) Date: 2014/10/27 22:26 Name: T. Ozaki Hi, Thank you very much for notifying the study. The meaning of "optimization" in the study is to reduce plane-wave cutoff energy for the convergence. Since OpenMX uses the local basis functions, this kind of optimization may not have a substantial impact for performance of OpenMX. TO

Page: [1]