[Wien] Larger basis at higher energy scales

[Guoping Zhang]

Dear Dr. Blaha and Wien2k Users,

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. 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

I can see that the number of states are not counted correctly. My question is whether there are other ways to eliminate Fermi errors. Would using TEMP instead of Tetra in in2 work?

Any help is greatly appreciate!

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
  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
  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
K-VECTORS FROM UNIT:4  -12.0       5.0   145   emin / de (emax=Ef+de) / nband


Thank you so much!

Best regards,

Guoping

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