[Wien] Use of in1new switch for spin orbit coupling

[Ghosh SUDDHASATTWA]

Dear Wien2k users, 

My case.in1 initially looked this 

WFFIL        (WFPRI, SUPWF)

  8.00       10    4 (R-MT*K-MAX; MAX L IN WF, V-NMT

  0.30    6  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)

 0    0.30      0.000 CONT 1

 0   -3.56      0.001 STOP 1

 1   -1.38      0.002 CONT 1

 1    0.30      0.000 CONT 1

 3    0.30      0.005 CONT 1

 2    0.30      0.005 CONT 1

  0.30    4  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)

 1    0.30      0.000 CONT 1

 1   -3.97      0.001 STOP 1

 2    0.30      0.005 CONT 1

 0    0.30      0.000 CONT 1

K-VECTORS FROM UNIT:4   -9.0       2.5   61   emin/emax/nband #red

 

Then I ran the following command "run_lapw -cc 0.0001 -ec 0.0001 -in1new 6 "

 

I got the following case.in1 

WFFIL        (WFPRI, SUPWF)

  8.00       10    4 (R-MT*K-MAX; MAX L IN WF, V-NMT

 .65956   6   0      global e-param with N other choices, napw

 0    0.623     0.000 CONT 1

 0   -2.539     0.000 CONT 1

 1    0.704     0.000 CONT 1

 1   -0.547     0.000 CONT 1

 2    0.703     0.000 CONT 1

 3    0.806     0.000 CONT 1

 .65956   4   0      global e-param with N other choices, napw

 0    0.579     0.000 CONT 1

 1    0.715     0.000 CONT 1

 1   -3.017     0.001 STOP 1

 2    0.745     0.000 CONT 1

K-VECTORS FROM UNIT:4   -9.0       2.0   61   emin/emax/nband #red

 

Now by running the command again run_lapw -cc 0.0001 -ec 0.0001 -so "

Which energy do we have to take in the case.inso file 

If we see from case.in1, -1.38 (which usually we would have taken) for L=1
changes to 0.704 after in1new switch 

Do we have to put 0.704 as the energy for the first element in case.inso 

 

 

Any suggestion would be of great help. 

 

Suddhasattwa Ghosh 

 

 

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