[Pw_forum] Format problem in projwfc.x?

Reinaldo Pis Diez reinaldo.pisdiez at gmail.com
Wed Aug 2 22:30:24 CEST 2017


Dear folks

I'm running a series of jobs to get the total and partial DOS of 
TiO2-based systems. I'm using QE-6.1 under CentOS 6, compiled with 
gfortran and blas+lapack+atlas+openmpi from rpm files.

Both geometry + lattice relaxation and nscf jobs ends without any 
problem, but when I run projwfc.x I obtain the same message for all 
the systems studied so far:

At line 2187 of file projwfc.f90 (unit = 33, file = 
'casoNi2a_proj.projwfc_up')
Fortran runtime error: Expected INTEGER for item 13 in formatted 
transfer, got REAL
(2i5,1x,a4,1x,a2,1x,3i5)
                                ^
(The ^ accent is below 3i5). The input for projwfc.x is very simple

&projwfc
  prefix  = 'casoNi2a_5x5x5_U6.2'
  outdir  = '/tmp/casoNi2a_5x5x5_U6.2'
  Emin    = 0.0
  Emax    = 30.0
  DeltaE  = 0.01
  lsym    = .true.
  filpdos = 'casoNi2a_pdos'
  filproj = 'casoNi2a_proj'
/

projwfc.x runs with the same number of nodes/processors than pw.x 
during the nscf job. Any hints about the source of the error 
message? Thanks in advance, regards

Reinaldo Pis Diez
Center of Inorganic Chemistry
Department of Chemistry
Natl Univ of La Plata, Argentina



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