[Wien] reciprocal lattice vectors in case.output1

Peter Blaha pblaha at theochem.tuwien.ac.at
Tue Mar 11 09:35:00 CET 2008


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
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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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