[Wien] C1 space group

Jinjan Ren ren at uni-muenster.de
Fri Mar 14 10:40:38 CET 2014 

Dear Wien2k user:
  When I set the Ry value from -6 to -13.5 in the wien2k
  calculation of Ga(PO3)3, there is always CORE electrons leak out
  of MT-sphere. The .in1_st file is below. And the structure file
  is enclosed. since in the space group of wien2k, there is no C1c1(9), I
  select Bb(9), and exchange all the values of a and c axis (including the a,
  c and the angle alfa, gamma in cell and the atomic parameters),  . Thanks a
  lot!
Best,
Jinjun





 7.00 10 4 (R-MT*K-MAX; MAX L IN WF, V-NMT
  0.30 5 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
 1 0.30 0.000 CONT 1
 1 -6.87 0.001 STOP 1
 2 -1.09 0.002 CONT 1
 2 0.30 0.000 CONT 1
 0 0.30 0.000 CONT 1
  0.30 5 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
 1 0.30 0.000 CONT 1
 1 -6.87 0.001 STOP 1
 2 -1.09 0.002 CONT 1
 2 0.30 0.000 CONT 1
 0 0.30 0.000 CONT 1
  0.30 5 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
 1 0.30 0.000 CONT 1
 1 -6.87 0.001 STOP 1
 2 -1.09 0.002 CONT 1
 2 0.30 0.000 CONT 1
 0 0.30 0.000 CONT 1
  0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
 0 -0.79 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 -0.79 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 -0.79 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 -0.79 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 -0.79 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 -0.79 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 -0.79 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 -0.79 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 -0.79 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 -1.55 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 -1.55 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 -1.55 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 -1.55 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 -1.55 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 -1.55 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 -1.55 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 -1.55 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 -1.55 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 -1.55 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 -1.55 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 -1.55 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 -1.55 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 -1.55 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 -1.55 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 -1.55 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 -1.55 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 -1.55 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 -1.55 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 -1.55 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 -1.55 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 -1.55 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 -1.55 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 -1.55 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 -1.55 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 -1.55 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 -1.55 0.002 CONT 1
 0 0.30 0.000 CONT 1
 1 0.30 0.000 CONT 1
K-VECTORS FROM UNIT:4 -11.0 1.5 1061 emin / de (emax=Ef+de) / nband

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