LDA and GGA Investigations of Some Ground-State Properties and the Compton Profile of Copper with the All-Electron MAPW Method

Table 4

Coefficients for seven term fits of the Fermi surface for different exchange-correlation functionals and both choices of the core. 5740 𝑘⃗ points within the irreducible wedge, QMXSQ=15.5 a.u. Notation following Halse [38]. Last column: root mean of sum of squared energy residua.

	𝐶0	𝐶200	𝐶211	𝐶220	𝐶310	𝐶222	𝐶321
[Ar]vwn	5.17291	0.21625	0.30844	0.08518	−0.01063	−0.04044	0.00307	0.00046
[Ne]vwn	5.20912	0.21821	0.31581	0.08599	−0.01007	−0.03993	0.00308	0.00046
[Ar]pbe	5.47841	0.23231	0.36842	0.09068	−0.00397	−0.03133	0.00276	0.00037
[Ne]pbe	5.46965	0.23174	0.36651	0.09022	−0.00391	−0.03073	0.00270	0.00036
[Ar]pw91	5.20168	0.21776	0.31439	0.08597	−0.01026	−0.04019	0.00308	0.00046
[Ne]pw91	5.26010	0.22094	0.32623	0.08729	−0.00934	−0.03940	0.00311	0.00046