Delta factor of OpenMX with the database (2013)

The website shows the delta factor of the OpenMX code, where the version 3.7 of OpenMX and the database (2013) of VPS and PAO were used for the calculations. In order to evaluate the delta factor, 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 factor (meV) for the element. The mean delta factor of 71 elements is 1.602 meV/atom with the standard deviation of 1.573 meV/atom. The input files used for the OpenMX calculations are found by clicking elements with underline.

		H 0.129																																																			He 0.430
		Li 0.864			Be 1.715																																	B 0.559			C 0.086			N 7.820			O 4.526			F 0.311			Ne 0.068
		Na 0.266			Mg 1.362																																	Al 2.486			Si 0.544			P 2.597			S 2.183			Cl 0.152			Ar 2.022
		K 0.160			Ca 0.072			Sc 0.139			Ti 1.883			V 2.611			Cr 0.980			Mn 3.061			Fe 1.252			Co 0.981			Ni 1.171			Cu 1.72			Zn 0.370			Ga 1.295			Ge 0.364			As 3.887			Se 5.706			Br 0.561			Kr 0.045
		Rb 0.324			Sr 0.486			Y 0.593			Zr 0.455			Nb 1.053			Mo 0.344			Tc 3.693			Ru 3.309			Rh 3.273			Pd 4.000			Ag 2.814			Cd 3.535			In 0.537			Sn 0.464			Sb 2.390			Te 1.641			I 2.253			Xe 0.220
		Cs 0.496			Ba 1.026			L			Hf 3.451			Ta 2.634			W 1.514			Re 3.546			Os 4.364			Ir 3.176			Pt 3.699			Au 2.219			Hg 0.339			Tl 0.212			Pb 0.217			Bi 1.100			Po 0.112			At			Rn 0.185
		Fr			Ra			A
					L			La			Ce			Pr			Nd			Pm			Sm			Eu			Gd			Tb			Dy			Ho			Er			Tm			Yb			Lu 0.406
					A			Ac			Th			Pa			U			Np			Pu			Am			Cm			Bk			Cf			Es			Fm			Md			No			Lr

Copyright of the database (2013)

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 (JAIST)

References

1. K. Lejaeghere, V. Van Speybroeck, G. Van Oost, 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"