在计算phonon时,在输入文件中添加命令:epsi=.true.即可计算dielectric constant值,但在scf准确收敛,晶格无应力作用后,计算phonon时,发现dielectric constant的计算结果偏大,严重偏离正确值。请问需要注意哪些细节调参,查阅多遍说明文档尚未找到,所以来吧中寻求帮助,劳烦知道的朋友指点一下,谢谢谢谢!@yyyu200,非常期待吧主...
outdir='./tmp'是输出电荷、波函数等文件所在目录,之后的nscf等计算要读入这些文件,所以要保持一致。prefix='pwscf'表示outdir目录下文件前缀,后续计算也要保持一致。 将输入文件保存成relax.inp,和两个赝势文件放在同一目录,运行pw.x < relax.inp > relax.out开始计算。(并行计算,安装了openmpi则运行mpirun -n...
Dielectric properties of the hydrogen-bonded ferroelectric crystal KH2PO4 (KDP) differ significantly from those of KD2PO4 (DKDP). It is well established that deuteration affects the interplay of hydrogen-bond switches and heavy ion displacements that und
Static dielectric constant Optical properties, such as refractive indices, extinction coefficients, reflectivity in the THz regime Infrared spectrum Includes both, electronic and ionic contributions, i.e., coupling with vibrations for low frequency Phonon contributions to the results Vibrational spectra for...
In particular, open-source software projects such as "quantum espresso" (Giannozzi et al. 2009) have been instrumental for spreading the use of DFT methods in the field of materials physics. For an overview of density functional theory in solid-state plasmas, see, e.g., Ref. (Hasnip et ...
Quantum–continuum calculations are carried out using the pwscf code of the open-source quantum-espresso software with the newly released environ module.31,38 We adopt a slab model to represent the electrode surfaces, whereby the adlayer is included symmetrically at the top and bottom layers to mi...
QuantumVITAS (Quantum Visualization Interacting Toolkit for Ab-initio Simulations) is a graphical user interface designed for ab-initio simulation software Quantum ESPRESSO, aiming at making ab-initio simulations easily accessible and intuitively controllable in various operating systems. It integrates input ...
8.5 (poly-crystalline)69 Table 3. Computed electronic and structural properties of w-AlN using PBE and PBE0 compared to the experimental values, including the lattice constant, the direct band gap (Eg), the crystal field splitting (ΔCF ) and the electronic and static dielectric constants....
This work uses the DFT + Uapproach with an effective Hubbard repulsion (Ueff = U − J)56,57with the fully localized limit (FLL) double counting scheme57,58,59,60as implemented in QUANTUM ESPRESSO code61,62,63. We explored two types of DFT + Ucalculations. In one ...
Dense, thick, but fast-ion-conductive electrodes are critical yet challenging components of ultrafast electrochemical capacitors with high volumetric power/energy densities1–4. Here we report an exfoliation–fragmentation–restacking strategy towards th