[Wien] quation about case.in1_st and case.scf

[Peter Blaha]

This is the normal and expected behavior. In recent versions of WIEN2k
we adopt the default E-parameter according to the Fermi-energy.

Am 22.11.2010 01:30, schrieb kimia abedi:
> Dear Professor Blaha and wien2k users
>
> I had initialized a Case with P3121 spacegroup using wien2k10.1 ,
> compiler 11.1 ,XC potential PBE .
> then checked  Case.in1_st:
> …………………………………………………………………………………
> Case.in1_st
>
> WFFIL  EF= 0.50000       (WFFIL, WFPRI, ENFIL, SUPWF)
>    7.00       10    4 (R-MT*K-MAX; MAX L IN WF, V-NMT
>    0.30    5  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
>   1    0.30      0.000 CONT 1
>   1   -6.87      0.001 STOP 1
>   2   -1.09      0.002 CONT 1
>   2    0.30      0.000 CONT 1
>   0    0.30      0.000 CONT 1
……………………………………………………
>
> And did not change anything in this file.
> Then, run scf (kpoint:60) : run_lapw -cc 0.001
> And checked Case.scf:
> ………………………………………………………………………………………
>
> Case.csf
>
> ITERATION 1  :
> .
> .
> .
>   ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  1
> :e__0001: OVERALL ENERGY PARAMETER IS    0.3000
>            OVERALL BASIS SET ON ATOM IS LAPW
> :E1_0001: E( 1)=    0.3000
>               APW+lo
> :E1_0001: E( 1)=   -6.5685   E(BOTTOM)=   -6.701   E(TOP)=   -6.436
>               LOCAL ORBITAL
> :E2_0001: E( 2)=   -0.7630   E(BOTTOM)=   -1.196   E(TOP)=   -0.330
>               APW+lo
> :E2_0001: E( 2)=    0.3000
>               LOCAL ORBITAL
> :E0_0001: E( 0)=    0.3000
>               APW+lo

> ……………………………….
>
> ITERATION 2:
>
>           ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  1
> :e__0001: OVERALL ENERGY PARAMETER IS   -0.2771
>            OVERALL BASIS SET ON ATOM IS LAPW
> :E1_0001: E( 1)=   -0.2771
>               APW+lo
> :E1_0001: E( 1)=   -6.5755   E(BOTTOM)=   -6.708   E(TOP)=   -6.443
>               LOCAL ORBITAL
> :E2_0001: E( 2)=   -0.7690   E(BOTTOM)=   -1.202   E(TOP)=   -0.336
>               APW+lo
> :E2_0001: E( 2)=   -0.2771
>               LOCAL ORBITAL
> :E0_0001: E( 0)=   -0.2771
>               APW+lo
>
>
> OVERALL ENERGY PARAMETER is changing.
>   My question:anything wrong in my calculation?
>
> Best regurd
>
> Kimia abedi
> Iran
>
> Kimiaabedi25 at gmail.com
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-- 

                                       P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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