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).