[QE-users] Parallelization and Input/Output of wfc in QE

[Riccardo Piombo uniroma1]

Dear Prof. Giannozzi,

As far as I know, QE doesn't allow downloading the wavefunctions on a 
.dat file, only their modulus squared. My implementation in the 
local_dos.f90 code roughly fills this gap by saving the coefficients of the

plane waves expansion in k-space.

Whenever I run pp.x on multiple nodes, what happens is that the same 
file (say wfc_g.dat or g_vectors.dat) is overwritten.

For example, when I run a job on one node, my wfc_g.dat file is made of 
500k rows. When I run the same job on two nodes, the file gets halved 
(250k rows), and so on, as the number of nodes increases.

This problem concerns the parallelization of the job on multiple nodes 
since the file on which the wfc is written is always the same.

Therefore, since I'm not into MPI and stuff like that, what syntax is to 
implement to avoid such a misprint?


Regards,

Riccardo Piombo

Post doc researcher in Condensed Matter Physics at Sapienza University 
of Rome