[Wien] Larger basis at higher energy scales

[Peter Blaha]

Hi,

I don't know which system it is, but definitely the case.in1 file cannot 
work.
Also a couple of other statements are definitely wrong, see below.

> I am interested in the constraint excited states calculation a few eV 
> about the Fermi level, so I have to add a few local orbitals at those 
> higher energies (see my case.in1 below). I also use LAPW basis instead 
> of APW (which is not flexible for delocalized states). But since wien2k 
> is restricted to one local basis for each atom, I can not increase 
> anymore. 

Why do you think that APW is not flexible for delocalized states ????
I don't think this is true.

If you just want states "a few eV" above EF, probably nothing is 
necessary, but eventually you could add a HDLO.

Why do you think WIEN2k is restricted to one local basis function/atom 
???  Since a couple of years one can add multiple LOs (see eg. the NMR 
code), but they have to be sufficiently separated in energy .

As a result, WIEN2k gave me
> FERMI - Error. The program stops at LAPW2, with uplapw2.error as
> Error in LAPW2
>   'FERMI' - EFERMI OUT OF ENERGY RANGE
>   'FERMI' - STOP IN EFI
>   'FERMI' - ENERGY OF LOWER BOUND                 :   0.59917
>   'FERMI' - NUMBER OF STATES AT THE LOWER BOUND   :  70.04360
>   'FERMI' - ENERGY OF UPPER BOUND                 :   0.59917
>   'FERMI' - NUMBER OF STATES AT THE UPPER BOUND   :  70.04377
>   'FERMI' - ADD   69.72319
>   'FERMI' - SOS 0.0000.0000.0000.0000.0000.0000.0000.0000.0000.000
>   'FERMI' - NOS **************************************************
> **  testerror: Error in Parallel LAPW2

This definitely comes because of a wrong in1 file.
> 
> The following is my case.in1
> 
> WFFIL  EF=.599146891400   (WFFIL, WFPRI, ENFIL, SUPWF)
>    9.00       10    4 (R-MT*K-MAX; MAX L IN WF, V-NMT
>    0.30    6  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global 
> APW/LAPW)
>   0    0.30      0.000 CONT 0
>   0   -6.50      0.001 STOP 0
>   1    0.30      0.000 CONT 0
>   1   -3.97      0.001 STOP 0
>   2    0.30      0.005 CONT 0
>   2    1.00      0.000 CONT 0   --> this cannot work. Put a HDLO
>    0.30    6  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global 
> APW/LAPW)
>   0    0.30      0.000 CONT 0
>   0   -7.93      0.001 STOP 0
>   1    0.30      0.000 CONT 0
>   1   -4.96      0.001 STOP 0
>   2    0.30      0.005 CONT 0
>   2    1.20      0.000 CONT 0  --> HDLO
>    0.30    6  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global 
> APW/LAPW)
>   0    0.30      0.000 CONT 0
>   0   -7.93      0.001 STOP 0
>   1    0.30      0.000 CONT 0
>   1   -4.96      0.001 STOP 0
>   2    0.30      0.005 CONT 0
>   2    1.20      0.000 CONT 0 --> HDLO
> K-VECTORS FROM UNIT:4  -12.0       5.0   145   emin / de (emax=Ef+de) / 
> nband

You cannot put a d-LO so close to the normal APW d-energy parameter, but 
if you think that the linearization of the d-states may be insufficient, 
you can add a HDLO.

-- 
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
WWW: 
http://www.imc.tuwien.ac.at/tc_blaha-------------------------------------------------------------------------