Delta gauge of OpenMX with the database (2019)

The website shows the delta gauge of the OpenMX code, where the version 3.9 of OpenMX and the database (2019) of VPS and PAO were used for the calculations. In order to evaluate the delta gauge, we followed the procedure proposed in Ref. [1], and used 'calcDelta.py' and 'eosfit.py' provided by the Center for Molecular Modeling: (the input file for 'calcDelta.py' and the output file). The number under each atomic symbol with underline represents the delta gauge (meV) for the element. The mean delta gauge of 71 elements is 1.774 meV/atom with the standard deviation of 1.702 meV/atom. The input files used for the OpenMX calculations are found by clicking elements with underline.

		H 0.128																																																			He 0.297
		Li 0.836			Be 1.550																																	B 0.328			C 0.883			N 0.787			O 3.356			F 1.116			Ne 0.068
		Na 0.433			Mg 1.322																																	Al 2.167			Si 1.400			P 0.465			S 0.906			Cl 1.328			Ar 1.195
		K 0.156			Ca 0.032			Sc 0.160			Ti 1.441			V 0.830			Cr 5.467			Mn 7.404			Fe 2.517			Co 3.137			Ni 3.049			Cu 3.058			Zn 1.620			Ga 2.035			Ge 2.195			As 3.507			Se 3.407			Br 1.097			Kr 0.051
		Rb 0.215			Sr 0.597			Y 0.412			Zr 0.801			Nb 1.149			Mo 2.046			Tc 1.358			Ru 6.615			Rh 5.697			Pd 4.575			Ag 2.925			Cd 2.919			In 0.698			Sn 0.216			Sb 2.995			Te 1.944			I 2.629			Xe 0.259
		Cs 0.799			Ba 1.042			L			Hf 3.036			Ta 1.873			W 0.951			Re 1.285			Os 1.354			Ir 6.024			Pt 5.610			Au 2.770			Hg 0.303			Tl 0.527			Pb 0.338			Bi 1.394			Po 0.161			At			Rn 0.185
		Fr			Ra			A
					L			La			Ce			Pr			Nd			Pm			Sm			Eu			Gd			Tb			Dy			Ho			Er			Tm			Yb			Lu 0.557
					A			Ac			Th			Pa			U			Np			Pu			Am			Cm			Bk			Cf			Es			Fm			Md			No			Lr

Copyright of the database (2019)

The distribution of these data follows the constitution of the GNU General Public Licence. Moreover, the authors possess the copyright of the database. However, we cannot offer any warranty on these data.

Contributors

T. Ozaki (ISSP, Univ. of Tokyo)

References

1. K. Lejaeghere, V. Van Speybroeck, G. Van Oost, and S. Cottenier, "Error estimates for solid-state density-functional theory predictions: an overview by means of the ground-state elemental crystals"
2. DeltaCodesDFT by the Center for Molecular Modeling, "Comparing Solid State DFT Codes, Basis Sets and Potentials"