Fully relativistic pseudopotentials

Fully relativistic pseudopotentials generated by the MBK (PRB 47, 6728 (1993)) scheme within LDA (CA19) and GGA (PBE19) which contain a partial core correction and fully relativistic effects including spin-orbit coupling.


• Se_CA19.vps
• Se_PBE19.vps

Pseudo-atomic orbitals

The number below the symbol means a cutoff radius (a.u.) of the confinement potential. These file includes fifteen radial parts for each angular momentum quantum number l (=0,1,2,3). The basis functions were generated by variationally optimizing the corresponding primitive basis functions in the single atom, the BCC bulk, and the dimer molecule. The input files used for the orbital optimization can be found at Se_opt.dat , Sebcc_opt.dat , and Se2_opt.dat . Since Se_CA19.vps and Se_PBE19.vps include the 4s and 4p (6 electrons) as the valence states, the minimal basis set is Se*.*-s1p1. Our recommendation for the choice of cutoff radius of basis functions is that Se7.0.pao is enough for bulks, but Se8.0.pao or Se9.0.pao is preferable for molecular systems.


• Se7.0.pao
• Se8.0.pao
• Se9.0.pao

Benchmark calculations by the PBE19 pseudopotential with the various basis functions

(1) Calculation of the total energy as a function of lattice constant in the bcc structure, where the total energy is plotted relative to the minimum energy for each case. a₀ and B₀ are the equilibrium lattice constant and bulk modulus obtained by fitting to the Murnaghan equation of state. The difference between Se7.0-s3p3d2f1 and Se7.0-s4p3d3f2 in the total energy at the minimum point is 0.0063 eV/atom. An input file used for the OpenMX calculations can be found at Sebcc-EvsV.dat . For comparison the result by the Wien2k code is also shown, where the calculation was performed by default setting in the Ver. 10.1 of Wien2k except for the use of R_MT x K_MAX of 12.



(2) Calculations of the band dispersion in the bcc structure, where the non-spin polarized collinear calculation with the lattice constant of 3.443 Ang. was performed using Se_PBE19.vps and Se7.0-s3p3d2f1, and the origin of the energy is taken to be the Fermi level. The input file used for the OpenMX calculations can be found at Sebcc-Band.dat . For comparison the result by the Wien2k code is also shown, where the calculation was performed by default setting in the Ver. 10.1 of Wien2k except for the use of R_MT x K_MAX of 12.





(3) Calculations of the Se2 molecule with S=3, where Se_PBE19.vps and Se9.0-s3p3d2f1 or Se9.0-s4p3d3f2 were used. The input files used for the OpenMX calculations can be found at Se2.dat , Se.dat , and Se_CP.dat .


	Equilibrium bond length (Ang.)	Atomization energy (eV)	Atomization energy (couterpoise corrected) (eV)
Se9.0-s3p3d2f1	2.236	4.073	4.069
Se9.0-s4p3d3f2	2.221	4.173	4.166
Other calc.	2.2 a	3.75 a	-
Expt.	2.17 b	3.410 b	-

^a LDA: Z.Q.Li et al., Phys. Rev. B 52, 1524 (1995).
^b American Institute of Physics Handbook (McGraw-Hill, New York, 1982).

Supplementary information for the GGA (PBE19) pseudopotential