[Wien] reciprocal lattice vectors in case.output1

[Peter Blaha]

The list contains the PW coefficients, but at the end also the coefficients for the local orbitals.
(And also the local orbitals have an attached phase factor (described by a reciprocal lattice vector,
which is printed).

fatemeh.mirjani schrieb:
> Dear Users;
> 
> I want to extract PW-expansion coefficients that are written into case.output1
> I don't know why some reciprocal lattice vectors are written twice for 1 k-point with 2 energy like these data:
> 
>  RECIPROCAL LATTICE VECTORS
> 
>                     1.ENERGY   2.ENERGY   3.ENERGY   4.ENERGY   5.ENERGY   6.ENERGY   7.ENERGY
> 
>   -1  -1  -1
>                    0.122365   0.403507   0.009077  -0.303482   0.593421  -0.015253   0.113373
>    0   0   0
>                   -0.122365  -0.403507  -0.009077  -0.303482   0.593421  -0.015253   0.113373
>   -1  -1   0
>                    0.308082   0.047121   0.284146  -0.303482  -0.252181   0.455154   0.307367
>   -1   0  -1
>                   -0.327413   0.243847   0.105891  -0.303482  -0.251284  -0.522296   0.171167
>   -1   0   0
>                   -0.141697  -0.112540   0.380960  -0.303482  -0.089956   0.082395  -0.591907
>    0  -1  -1
>                    0.141697   0.112540  -0.380960  -0.303482  -0.089956   0.082395  -0.591907
>    0  -1   0
>                    0.327413  -0.243847  -0.105891  -0.303482  -0.251284  -0.522296   0.171167
>    0   0  -1
>                   -0.308082  -0.047121  -0.284146  -0.303482  -0.252181   0.455154   0.307367
>   -1  -1  -1
>                    0.000000   0.000000   0.000000   0.019880   0.000000   0.000000   0.000000
>   -1  -1  -1
>                    0.000000   0.000000   0.000000  -0.233643   0.000000   0.000000   0.000000
>   -1  -1  -1
>                   -0.007745  -0.015135   0.010907   0.000000   0.000000   0.000000   0.000000
>   -1  -1   0
>                   -0.004880   0.001919  -0.019507   0.000000   0.000000   0.000000   0.000000
>   -1   0  -1
>                    0.013759  -0.003851  -0.014279   0.000000   0.000000   0.000000   0.000000
> 
>   0.500000  0.500000  0.500000    7   13
>        NUMBER OF K-POINTS:           4
>    ===> TOTAL CPU       TIME:      0.0 (INIT =      0.0 + K-POINTS =      0.0)
>    > SUM OF WALL CLOCK TIMES:      0.1 (INIT =      0.1 + K-POINTS =      0.0)
>       Maximum WALL clock time:   0.110247135162354
>      Maximum CPU time:          8.000000000000000E-002
> 
> Any help is appreciated.
> 
> 

-- 

                                       P.Blaha
--------------------------------------------------------------------------
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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