DFT polymorphs PNAS 2022 PBE0 MBD benzene test

Benzene test PBE0-MBD dataset from "Semi-local and hybrid functional DFT data for thermalised snapshots of polymorphs of benzene, succinic acid, and glycine". DFT reference energies and forces were calculated using Quantum Espresso v6.3. The calculations were performed with the semi-local PBE xc functional, Tkatchenko-Scheffler dispersion correction, optimised norm-conserving Vanderbilt pseudopotentials, a Monkhorst-Pack k-point grid with a maximum spacing of 0.06 x 2π A^-1, and a plane-wave energy cut-off of 100 Ry for the wavefunction.

本数据集为苯、琥珀酸和甘氨酸多晶型体的热力学快照的半局部和混合泛函DFT数据集，名为'Benzene test PBE0-MBD'。该数据集的DFT参考能量和力是通过Quantum Espresso v6.3计算得到的。计算过程中采用了半局部PBE泛函、Tkatchenko-Scheffler色散校正、优化后的范德瓦尔斯伪势、Monkhorst-Pack k点网格（最大间距为0.06 x 2π A^-1）以及100 Ry的平面波能量截止值，以用于波函数。