Doctor |
- Date: 2014/11/26 20:26
- Name: Konstantin Khromov
<k.yu.khromov@gmail.com>
- Dear prof. Ozaki,
The DFT_DATA13 set contains C_PBE13.vps and C7.0.pao files for carbon. The value of parameter radial.cutoff.pao is 7.0 in C7.0.pao and 6.0 in C_PBE13.vps. Although openmx runs without errors with C_PBE13.vps and C7.0.pao used together, I wonder does it make any sense using cutoff radius for PAO larger than that for the pseudopotential? Will this result in just harmless increase in running time and memory consumed or will provide totally wrong physical results? Is it a good idea to regenerate this psudopotential using adpack, just changing radial.cutoff.pao from 6.0 to 7.0 and keeping values of all the other parameters intact?
Konstantin Khromov
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PAO and VPS for Carbon