No subject

:FER Â : F E R M I - ENERGY(TETRAH.M.)= Â  0.61470

So I have attempted to set the energy for this corresponding atom/orbital in case.in1 to a bit closer to the Fermi energy, but this has not solved any problems.

My case.in1 file (unchanged, generated by init_lapw) reads:

WFFIL Â  Â  Â  Â (WFPRI, SUPWF)
 7.00       10    4 (R-MT*K-MAX; MAX L IN WF, V-NMT
 0.30    7  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
 0    0.30      0.000 CONT 1
 0   -4.62      0.001 STOP 1
 1   -2.16      0.002 CONT 1
 1    0.30      0.000 CONT 1
 3    0.30      0.000 CONT 1
 3   -0.87      0.002 CONT 1
 2    0.30      0.005 CONT 1
 0.30    7  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
 0    0.30      0.000 CONT 1
 0   -4.62      0.001 STOP 1
 1   -2.16      0.002 CONT 1
 1    0.30      0.000 CONT 1
 3    0.30      0.000 CONT 1
 3   -0.87      0.002 CONT 1
 2    0.30      0.005 CONT 1
 0.30    3  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
 0   -1.53      0.002 CONT 1
 0    0.30      0.000 CONT 1
 1    0.30      0.000 CONT 1
 0.30    3  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
 0   -1.53      0.002 CONT 1
 0    0.30      0.000 CONT 1
 1    0.30      0.000 CONT 1
 0.30    3  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
 0   -1.53      0.002 CONT 1
 0    0.30      0.000 CONT 1
 1    0.30      0.000 CONT 1
K-VECTORS FROM UNIT:4   -9.0       2.0   149   red   emin/emax/nband


With atoms:
Hf
Hf
O
O
O

Thank you very much for your time!


Matthew Field
Physics Dept.
RMIT University
Melbourne, Australia


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