[Wien] lo coefficients in case.output1

[fatemeh.mirjani]

Dear users;

Would you please explain me why the code has printed lo coefficients in case.output1 for "0 0 0" 3times? (in Carbon.in1 we have 1 local orbital for "s" but the number of local orbitals, nlo = 5 in case.output1)



Carbon.in1
WFPRI        (WFPRI, SUPWF)
  7.00       10    4 (R-MT*K-MAX; MAX L IN WF, V-NMT
  0.30    3  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
 0   -0.78      0.010 CONT 1
 0    0.30      0.000 CONT 1
 1    0.30      0.000 CONT 1
K-VECTORS FROM UNIT:4   -9.0       2.0     4   emin/emax/nband #red


Carbon.output1
number of local orbitals, nlo (hamilt)        5
  1         1         1         1         4  8.0 -7.0  1.5         8 k, div: (  2  2  2)


lo coefficients:
   0   0   0        -0.036453   0.000000   0.000000  -0.049616   0.039927   0.000000   0.000000
   0   0   0          0.008421   0.000000   0.000000  -0.285296   0.071511   0.000000   0.000000
   0   0   0        -0.072429   0.001321   0.001685   0.033494   0.170474   0.017469  -0.047028
   0  -1   0          0.000000   0.006589   0.002648   0.000000   0.000000   0.128165  -0.106109
   0   0  -1          0.000000   0.001001   0.007030   0.000000   0.000000  -0.027811  -0.164049



Carbon.klist:

 1         1         1         1         4  8.0 -7.0  1.5         8 k, div: (  2  2  2)


-- 
Best Regards
Fatemeh Mirjani
Computational Condensed Matter Research Lab.
Affiliated ICTP Center,
Physics Department, Isfahan University of Technology, Iran
Email: f_mirjani at ph.iut.ac.ir 
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