[Pw_forum] Format problem in projwfc.x?

Reinaldo Pis Diez reinaldo.pisdiez at gmail.com
Thu Aug 3 15:22:32 CEST 2017


Dear Paolo

Thanks for the quick answer. I add the format id, recompiled and 
projwfc.x works fine.

On 02/08/17 17:53, Paolo Giannozzi wrote:
> There is a bug (fixed yesterday): add %m to the last occurrence of 
> "nlmchi(nwf)". Paolo
>
> Il 02/ago/2017 10:30 PM, "Reinaldo Pis Diez" 
> <reinaldo.pisdiez at gmail.com <mailto:reinaldo.pisdiez at gmail.com>> 
> ha scritto:
>
>     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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