[Wien] Possible bug in lapwso_mpi?

[Md. Fhokrul Islam]

Hi All,


I am trying to calculate DOS with spin-orbit coupling using MPI version. The job converged without problem

and created all files. But when I tried to run x tetra, it gave me 'input conversion error'. I checked case.qtl files

and have noticed that at the last line for each k-point in each band, it adds a - sign (pointed by arrow below).

I tried removing those - sign manually but that didn't work either. But if I use non-mpi version then there is no

problem. So I think there might be some bug somewhere. I am wondering if anyone else have encountered

this problem. Since I am doing a large supercell calculation, non-mpi version is very very time consuming. So

it would be very useful for me if this problem is fixed.



case.qtl file:


 0.00000 0.00000 0.00000 0.00000 0.00000
  -2.97340135 0.00000    0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
  -2.97340136-0.00000  <------
 BAND    7
  -2.37449  1 0.00000    0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000



  -2.37452135 0.00000    0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
  -2.37452136-0.00000 <-----
 BAND    9
  -2.37347  1 0.00000    0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000


Thanks,

Fhokrul


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