Spinors's Parameter File |
Optional key-block and parameters with default values: [XC]
[XC]
densmode
(string)
LDA, LSDA, GLSDA
default: GLSDA
xcparam
(string)
XC parametrization
default: PZ81
rs_d
(double)
Wigner Seitz radius increments [a.u.]
default: 0.01
rs_max
(double)
maximum Wigner Seitz radius [a.u.]
default: 100.
rs_trouble
(double)
fraction of extrapolated values that are o.k.
default: .1