No subject
Wed Jun 15 10:52:01 CEST 2016
:FER : F E R M I - ENERGY(TETRAH.M.)=3D 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 (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
--=__PartA08B6FB3.0__=
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