[Wien] trial energy El in case.in1

[Jian-Xin Zhu]

Dear Prof. Blaha,

Thanks for the explanation.

When we prepare the input file for LAPWSO, i.e., case.inso,
I should use always the first energy parameter E_1 and de (corresponding
to l=1),  rather than E_2 and de, in the case.in1 (or case.in1c) to set
the values of  E-param and de (in the line for atom-number, E-param for a
p_1/2 LO). Is it correct?

Best regards,

Jianxin


On Sun, March 1, 2009 3:56 am, Peter Blaha wrote:
>> 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?
>
> Your interpretation for LAPW and LOs is correct.
>
> For APW we use "small" lo (not LO) and the energy parameter for the lo
> is the same as for the APWs (i.e. the first line). Of course, even for
> APW+lo we may have additional LOs (specified in the 2nd line).
> --
> -----------------------------------------
> Peter Blaha
> Inst. Materials Chemistry, TU Vienna
> Getreidemarkt 9, A-1060 Vienna, Austria
> Tel: +43-1-5880115671
> Fax: +43-1-5880115698
> email: pblaha at theochem.tuwien.ac.at
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