[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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