Data to "Anisotropic phonon bands in H-bonded molecular crystals: the instructive case of alpha-quinacridone"

Simulation data to the article "Anisotropic phonon bands in H-bonded molecular crystals: the instructive case of alpha-quinacridone"
The data comprises structure relaxations and atomic force calculations from first principle within dispersion-corrected density-functional theory.
1-molecular_vibrations.zip contains:

structure relaxation of the isolated quinacridone molecule. For the structure used in the periodic Finite Difference Scheme calculations we simply added the three lattice vector lines at the top.
periodic force calculations to deduce the molecular vibrations with Phonopy
analogous non-periodic calculations to verify the periodic approach.
2-phonons.zip

Gamma-point phonons deduced from a primitive cell of alpha-quinacridone, a crystalline phase of the quinacridone molecule.
Calculated force constants to access the phonon properties in the entire Brillouin zone, including calculating the phonon band structure.
Supporting_Information.zip contains:

Structure relaxations for three quinacridone polymorphs for comparison with experimental O...H-N bonding distances with the Generalized Gradient Approximation functional PBE and in part the hybrid functional PBE0
Convergence test for the employed k-space sampling (k-grid) and number of basis function for the structure code FHI-aims, comparing both total energies and Gamma-point phonons for alpha-quinacridone.
Phonon band structure calculation of alpha-quinacridone with the structure code VASP, using the Grimme D3BJ van der Waals correction (which is not available in standard FHI-aims).
Phonon calculations for different super cell sizes for the sake of convergence tests.
Several calculations to estimate the influence of anharmonicity on the phonon properties. This includes i.) varying Phonopy's displacement amplitude until leaving the linear response regime, ii.) comparing Gamma-point phonons for the structure with experimental and fully-relaxed unit cells, and iii.) energies of structures displaced along vibrational eigenmodes.

本数据集对应论文《氢键分子晶体中的各向异性声子能带：α-喹吖啶酮的典型案例》（Anisotropic phonon bands in H-bonded molecular crystals: the instructive case of alpha-quinacridone）的模拟数据。
本数据集包含基于色散校正密度泛函理论（dispersion-corrected density-functional theory）的第一性原理结构弛豫与原子力计算结果。

1-molecular_vibrations.zip 内含：
- 孤立喹吖啶酮分子的结构弛豫结果。若需将其用于周期性有限差分法计算，仅需在文件顶部添加三条晶格矢量行即可。
- 利用Phonopy推导分子振动的周期性力场计算结果。
- 用于验证周期性计算方法的等效非周期性计算结果。

2-phonons.zip 内含：
- 源自α-喹吖啶酮（喹吖啶酮分子的一种晶相）原胞的Γ点声子数据。
- 用于获取整个布里渊区声子特性的计算力常数数据，包含声子能带结构计算结果。

Supporting_Information.zip 内含：
- 三种喹吖啶酮晶型的结构弛豫结果，用于与实验观测的O…H-N键长进行对比，计算采用了广义梯度近似（Generalized Gradient Approximation）泛函PBE，以及部分杂化泛函PBE0。
- 针对所采用的k空间采样（k网格）参数与基函数数目开展的收敛性测试：以α-喹吖啶酮为研究对象，对比了总能量与Γ点声子结果，计算代码为FHI-aims。
- 采用结构代码VASP完成的α-喹吖啶酮声子能带结构计算，使用了Grimme D3BJ范德华修正（该修正在标准FHI-aims中未内置）。
- 针对不同超胞尺寸开展的声子计算，用于收敛性验证。
- 多项用于评估非简谐性对声子特性影响的计算，具体包括：i.) 调整Phonopy的位移振幅直至偏离线性响应区间；ii.) 对比采用实验晶胞与完全弛豫晶胞的Γ点声子结果；iii.) 沿振动本征模位移后的结构能量。