[Wien] multiple windows for energy in sample.in1

[Mojtaba Alaei]

Dear All

Why dosn't wien2k use multiple windows for energy?

for example I've tested three diffrent raneg of energy for Si:
my in1_orig for two diffrent test are:
 
=====================================================================
1-   (-7.0-1.5)

WFFIL        (WFPRI, SUPWF)
  7.00       10    4 (R-MT*K-MAX; MAX L IN WF, V-NMT
  0.30    2  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
 0    0.30      0.000 CONT 1
 1    0.30      0.000 CONT 1
K-VECTORS FROM UNIT:4   -7.0       1.5      emin/emax window

========================================================================

2-   (-7.0-2.5)

  WFFIL        (WFPRI, SUPWF)
  7.00       10    4 (R-MT*K-MAX; MAX L IN WF, V-NMT
  0.30    2  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
 0    0.30      0.000 CONT 1
 1    0.30      0.000 CONT 1
K-VECTORS FROM UNIT:4   -7.0       2.5      emin/emax window


========================================================================


then I run "run_lapw -ec 0.00001 -in1new 3"

but the final in1 files are :

===============================================================
1- (-7.0-1.5)

WFFIL        (WFPRI, SUPWF)
  7.00       10    4 (R-MT*K-MAX; MAX L IN WF, V-NMT
 .03537   3   0      global e-param with N other choices, napw
 0   -0.219     0.000 CONT 1
 1    0.118     0.000 CONT 1
 2    0.102     0.000 CONT 1
K-VECTORS FROM UNIT:4   -7.0       1.5      emin/emax window

==============================================================

2- (-7.0-2.5)


WFFIL        (WFPRI, SUPWF)
  7.00       10    4 (R-MT*K-MAX; MAX L IN WF, V-NMT
 .03537   3   0      global e-param with N other choices, napw
 0   -0.219     0.000 CONT 1
 1    0.118     0.000 CONT 1
 2    0.102     0.000 CONT 1
K-VECTORS FROM UNIT:4   -7.0       2.5      emin/emax window

================================================================


and there isn't any changes in the final files but when I use 1.5-2.5 range of
energy I see the enisial energy will change:

in1_orig:
====================================================================
3- (1.5-2.5)

WFFIL        (WFPRI, SUPWF)
  7.00       10    4 (R-MT*K-MAX; MAX L IN WF, V-NMT
  0.30    2  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
 0    0.30      0.000 CONT 1
 1    0.30      0.000 CONT 1
K-VECTORS FROM UNIT:4    1.5       2.5      emin/emax window
========================================================================
in1:

3- (1.5-2.5)

WFFIL        (WFPRI, SUPWF)
  7.00       10    4 (R-MT*K-MAX; MAX L IN WF, V-NMT
 1.54669   4   0      global e-param with N other choices, napw
 0    1.661     0.000 CONT 1
 1    1.657     0.000 CONT 1
 2    1.683     0.000 CONT 1
 3    1.686     0.000 CONT 1
K-VECTORS FROM UNIT:4    1.5       2.5      emin/emax window
========================================================================

WHY?

Good luck

Mojtaba Alaei





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