[Wien] About in1new option
liyh
lyhua at fudan.edu.cn
Thu Jul 7 10:27:35 CEST 2005
Dear wien users,
I have a problem about in1new option.
This is the initial gaas.in1c file:
WFFIL (WFPRI, SUPWF)
7.00 10 4 (R-MT*K-MAX; MAX L IN WF, V-NMT
0.30 4 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
2 -1.10 0.010 CONT 1 <-----this is APW
2 0.30 0.000 CONT 1 <-----this is LO
0 0.30 0.000 CONT 1
1 0.30 0.000 CONT 1
0.30 5 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
2 -2.67 0.010 CONT 1 <-----this is APW
2 0.30 0.000 CONT 1 <-----this is LO
0 -0.83 0.010 CONT 1 <-----this is APW
0 0.30 0.000 CONT 1 <-----this is LO
1 0.30 0.000 CONT 1
K-VECTORS FROM UNIT:4 -7.0 1.5 emin/emax window
But when we use in1new option in run_lapw, the gaas.in1c is:
WFFIL (WFPRI, SUPWF)
7.00 10 4 (R-MT*K-MAX; MAX L IN WF, V-NMT
.01462 6 0 global e-param with N other choices, napw
0 -0.109 0.000 CONT 1 <-----this is APW
0 -0.535 0.000 CONT 1 <-----this is LO
1 0.121 0.000 CONT 1 <------this is APW
1 -0.515 0.000 CONT 1 <------this is LO
2 0.122 0.000 CONT 1 <-----this is APW, compare with the initial LO
2 -0.777 0.000 CONT 1 <-----this is LO, compare with the initial APW
.01462 5 0 global e-param with N other choices, napw
0 -0.045 0.000 CONT 1 <-----this is APW,but the main part of this band is at -0.513
0 -0.513 0.000 CONT 1 <-----this is LO
1 0.101 0.000 CONT 1
2 0.055 0.000 CONT 1 <-----this is APW, the main part of this band is at -2.279
2 -2.279 0.000 CONT 1 <-----this is LO
K-VECTORS FROM UNIT:4 -7.0 1.5 emin/emax window
Comparing with this:
WFFIL (WFPRI, SUPWF)
7.00 10 4 (R-MT*K-MAX; MAX L IN WF, V-NMT
.01462 6 0 global e-param with N other choices, napw
0 -0.535 0.000 CONT 1
0 -0.109 0.000 CONT 1
1 -0.515 0.000 CONT 1
1 0.121 0.000 CONT 1
2 -0.777 0.000 CONT 1
2 0.122 0.000 CONT 1
.01462 5 0 global e-param with N other choices, napw
0 -0.513 0.000 CONT 1
0 -0.045 0.000 CONT 1
1 0.101 0.000 CONT 1
2 -2.279 0.000 CONT 1
2 0.055 0.000 CONT 1
K-VECTORS FROM UNIT:4 -7.0 1.5 emin/emax window
Does the APW and LO can changed each other?
I also find the difference are very small for these two setting of in1c file.
Best Wish to You!
Yonghua
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