[QE-users] mos2.dyn2honon dispersion using the 'image' method

[Elio Physics]

Dear all

I am trying to to get the phonon dispersion using the image technique. I am running:
1)the scf with 'np' processors and npools=2
2) the phonosn with 2*np processors (2=number of images), nimage=2 and npools=2
3)  the last step with np processors and no images  with the option recover=.true. in the ph file.

The PBS script looks like:



#PBS -l select=16:ncpus=16:mpiprocs=8 (scf)
#PBS -l select=16:ncpus=16:mpiprocs=16 (ph)

#mpirun -hostfile $PBS_NODEFILE pw.x -npool 2 < mos2-bulk.scfeq.in > scfeq-coarse.out
mpirun -hostfile $PBS_NODEFILE ph.x -npool 2 -nimage 2  < mos2-bulk.ph.in > ph-1.out
#mpirun -hostfile $PBS_NODEFILE ph.x -npool 2 < mos2-bulk.ph-recover.in > ph-recover.out

As a test, my dispersion grid has 2 q-points (each having 18 irreducible representations). The second step ran smoothly and an out_1.0 file has been produced. However the last step failed. The 'dyn' file of the second q point whose calculations were divided into two parts was empty. When opening the ph-recover.out file, there was the message:

read_file_new: Wavefunctions not in collected format?!?
     read_file: Wavefunctions in collected format not available
 end of file reached, closing tag not found
warning: file closed at level 1 with tag Root open
 end of file reached, tag Root not found

The error file displayed the message : Fortran runtime error: Sequential READ or WRITE not allowed after EOF marker, possibly use REWIND or BACKSPACE. Can anyone guess what went wrong?

Regards

Elie Moujaes
Federal Unversity of Rondonia
Brasil




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