GPUMD-v4.7

[brucefan1983]

GPUMD-v4.7

• Updates for the nep executable:

  • Changed to use a new typewise cutoff scheme, in which one can specify a set of radial and angular cutoffs for each species. New typewise cutoff scheme #1263
  • Changed to use a new ZBL typewise cutoff scheme, in which the inner cutoff is set to 0 instead of half of the outer cutoff, and the default factor is changed from 0.65 to a better value of 0.7. rc_inner=0 for typewise zbl #1265 better usage of use_typewise_cutoff_zbl #1274
    We suggest the following usage for adding the ZBL potential:

      zbl 2.5
      use_typewise_cutoff_zbl 0.7
    

  • Updated a tool to enable the extraction of Born effective charge (BEC) from VASP output. Addition of extraction scripts and example files for BORN EFFECTIVE CHARGES #1272

• Updates for the gpumd executable:

  • Removed the -DUSE_TABLE compliling flag, as this feature does not lead to significant gain of computational performance and has some restrictions. remove USE_TABLE #1258
  • Added the add_spring keyword to support friction simulation. New feature: add_spring for friction #1273
  • Added the kspace keyword to switch between PPPM and Ewald for qNEP in MD simulation. Added minimal description of kspace keyword #1256 allow switching between ewald and pppm #1193

---

This discussion was created from the release GPUMD-v4.7.