Uranium_test_3_codes

Here we saved the input files used for ABINIT, VASP, and WIEN2k calculations of orthorhombic, bcc, bct and hcp uranium. Also, we provided data for the charge-density distributions in the form proposed by the VASP developers. We have tried to publish input files for all points with different lattice parameters. In rare cases, we have few examples of input files used for a calculation of a fixed lattice by one of three calculation packages. The list of the VASP input files contains INCAR, KPOINTS and POSCAR. We do not provide POTCAR which is also need to reproduce our data due to the license restrictions. As for the input files used for our ABINIT calculations, we include here *.in and *.files files. Again, we have no opportunity to publish the GTH pseudopotential which is designated in *.files as "U-q14". We carried out calculations with the use of this pseudopotential thanks to kind permission of Vladimir Stegailov and Grigory Smirnov. You may ask them if you interested in investigations based on the use of this pseudopotential. In the case of the data for WIEN2k calculations, we have no such limitations. Here, we present structural file (*.struct), k-points grid file (*.klist) and both files (*.in1 and *.in2) used to implement an initial guess for electronic levels and some important parameters as Rmt*Kmax. Some general parameters used for all lattice structures in our WIEN2k calculations you can find in the file "d" (see the folder 'WIEN2k scripts'). Another part of this database is the data for charge-density distributions. All data are given here in the form accepted by the VASP developers (CHARGCAR). Initial data of WIEN2k (*.rho3d) and ABINIT (*.xf obtained by the use of cut3d utility) calculations were translated using the Python scripts written by the authors. We have provided these scripts too. The supercells we used for heated uranium were obtained previously as discussed in the article referenced below (DOI:10.1134/S0018151X17050121).

本数据集收录了用于正交晶系、体心立方（bcc）、体心四方（bct）以及密排六方（hcp）铀的ABINIT、VASP与WIEN2k计算的输入文件。此外，本数据集还提供了由VASP开发者提出的格式的电荷密度分布数据。我们已尽可能收录所有不同晶格参数计算点对应的输入文件。仅在极少数情况下，我们仅提供了三种计算软件中某一种用于固定晶格计算的少量输入文件示例。VASP输入文件列表包含INCAR、KPOINTS与POSCAR文件。由于许可证限制，我们无法提供用于复现本数据集所需的POTCAR文件。至于ABINIT计算所用的输入文件，本数据集收录了*.in与*.files格式的文件。同样，由于相关限制，我们无法发布在*.files文件中标记为"U-q14"的GTH赝势（GTH pseudopotential）。本次计算使用该赝势，承蒙Vladimir Stegailov与Grigory Smirnov两位学者惠允。若您需基于该赝势开展相关研究，可向二位咨询相关事宜。对于WIEN2k计算所用的数据，我们无此类发布限制。本数据集提供了结构文件（*.struct）、k点网格文件（*.klist）以及用于设置电子能级初始猜测与Rmt*Kmax等关键参数的*.in1与*.in2文件。所有晶格结构在WIEN2k计算中使用的通用参数，可在"d"文件中查看（详见"WIEN2k scripts"文件夹）。本数据集的另一部分为电荷密度分布数据，所有此类数据均采用VASP开发者指定的CHARGCAR格式存储。WIEN2k计算得到的原始数据（*.rho3d）与ABINIT计算得到的原始数据（通过cut3d工具生成的*.xf文件），均由本文作者编写的Python脚本转换为上述格式。本数据集同时附带了这些转换脚本。本研究用于加热态铀的超胞，已在下文引用的文献（DOI:10.1134/S0018151X17050121）中进行过讨论并获取。