[Wien] x opticc - so error!!

[Tarik Ouahrani]

dear all
 
I have a big problem in my calculations, I want to calculate the optical properties of my chalcopyrite compound, therefore I tested firstly with a compound of zinc blend type and that walks, but with mine which is tetragonal and of symmetry #122 no that not walk, here are the step of my calculation (I tested that of the UG is it also does not walk) :
 
initso_lapw
run_lapw  - so
genegate a fine k- mesh (x kgen)
x lapw1c - so
x lapwso - c
x lapw2c - fermi - so
edit case.inop
x opticc - so
edit case.injoit
x joint - so
edit case.inkram
x kram - so
 
The error comes after the command  “x opticc - so” :
 
x opticc -so
 
 
Deallocate error 493: Array was not created by ALLOCATE
 
End of diagnostics
 
442.479u 1.344s 7:24.81 99.7%   0+0k 0+0io 0pf+0w
error: command   /root/Wien2K/opticc optic.def   failed  Thanks for suggestions.Best regards,
 
 
 
 
 
 
 
 
 
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