Stepwise geometry relaxation.
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资源简介：
The abbreviations stand for: DZ: double zeta (double-ζ) basis, s-DZP: short double-ζ plus polarization, DZP: longer DZP basis; CG: conjugate gradient relaxation; PQ: power-quench [46] dissipative molecular dynamics for relaxation; GGA: Semi-local exchange-correlation functional (XC) in the PBE generalized gradient aproximation [47]; VDW: non-local XC approximation including Van der Waals interactions [48]. Ftol: force tolerance to stop the relaxation, in meV/Å.
创建时间：
2020-06-16
