[Pw_forum] neb calculation

[Paolo Giannozzi]

On Wed, 2011-12-07 at 09:46 +0530, Prasenjit Ghosh wrote:

> I am using neb.x in QE-4.3.2 to do neb calculations. However, unlike
> the older versions, I do not see the PW.out (containing the outputs of
> the scf calculations for each image) file for each of the images in
> the directories containing the wavefunction files for the images of
> the path.
> 
> Do I need to set some parameters in the input file ?

no, this is something done directly by the code. I think, however, that 
all images are supposed to print a PW.out file into the working
directory of each image. Look into NEB/compute_scf.f90, line 267 and
following:
      !
      ! ... unit stdout is connected to the appropriate file
      !
      IF ( ionode ) THEN
         !
         INQUIRE( UNIT = stdout, OPENED = opnd )
         IF ( opnd ) CLOSE( UNIT = stdout )
         OPEN( UNIT = stdout, FILE = TRIM( tmp_dir ) // 'PW.out', &
               STATUS = 'UNKNOWN', POSITION = 'APPEND' )
         !
      END IF

"ionode" should be set to "true" for each root processor of each
image

P.
-- 
Paolo Giannozzi, IOM-Democritos and University of Udine, Italy