[Wien] lo coefficients in case.output1

[Peter Blaha]

You are using APW+lo, thus ....

fatemeh.mirjani schrieb:
> 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)
> 
> 

-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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