[Wien] trial energy El in case.in1

Jian-Xin Zhu jxzhu at lanl.gov
Sat Feb 28 17:31:39 CET 2009


Dear Wien2k users and Prof. Blaha,

I am trying to understand better the file case.in1 (or case.in1c) for lapw1.

In the user's guide (page 89), it states "If the same l value is specified
twice, local orbitals are added to the (L)APW basis. The first energy (E1)
is used for the usual LAPW's and the second energy (E2) for the LOs, which
are formed according to (see equ. 2.7): u_E1+ dot{u}_{E1} + u_E2."

I understand this for the LAPW+LO basis by looking the form shown in equ.2.7.
However, for APW+lo, as shown in Equ. 2.9,  the local orbital involves 
only one energy
parameter. So when the same l value is specified twice for the APW+lo in
the case.in1 (or case.in1c), does it mean the first energy (E1) is used in
the usual APW, i.e., Equ. 2.8 for the
same l value, while the second energy (E2) is actually representing the
variable E_1,l in Equ. 2.9?

Thanks for a clarification.

Regards,

Jian-Xin Zhu





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