[Pw_forum] Problem in pp.x

[Axel Kohlmeyer]

On Tue, 23 Jan 2007, Marcos Verissimo Alves wrote:

hi marcos,

greetings from snowy philly!

MVA> Sorry for repeating the e-mail, but the subject was not correct...
MVA> 
MVA> I have performed a parallel calculation for relaxing a dithiol, and the
MVA> results came out fine. Now I want to plot |psi|^2 of the band immediately
MVA> above the Fermi level (the LUMO). I am running pp.x with the following
MVA> input:
MVA> 
MVA>  &inputpp
MVA>     prefix  = 'dithiol_relax'
MVA>     outdir = './'
MVA>     filplot = 'dithiol_relax_pp'
MVA>     plot_num = 7

MVA>     kpoint = 0.000   0.000   0.000

this kind of input does not make sense in a namelist.
i suppose the kpoint value refers to the 'index'
number of the k-point in your previous calculation.

ciao,
  axel.

ps: our group just got a (new) post doc from bazil... ;-)

MVA>     kband = 14
MVA>     lsign=.false.
MVA>  /
MVA>  &plot
MVA>     iflag = 3
MVA>     output_format = 5
MVA>     fileout = 'dithiol.lumo.xsf'
MVA>  /
MVA> 
MVA> I suspect the problem is in the "kpoint" entry. I have already tried
MVA> setting it to "Gamma", "1", and last as shown above, but with no success.
MVA> I am obtaining the following error:
MVA> 
MVA>      Program POST-PROC v.3.0    starts ...
MVA>      Today is 23Jan2007 at 19:33:29
MVA> 
MVA>      Parallel version (MPI)
MVA> 
MVA>      Number of processors in use:       4
MVA>      R & G space division:  proc/pool =    4
MVA> 
MVA>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
MVA>      from postproc : error #        18
MVA>      reading inputpp namelist
MVA>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
MVA> 
MVA>      stopping ...
MVA> 
MVA> What is wrong in the inputpp section?
MVA> 
MVA> Marcos
MVA> 
MVA> 

-- 
=======================================================================
Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
   Center for Molecular Modeling   --   University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
tel: 1-215-898-1582,  fax: 1-215-573-6233,  office-tel: 1-215-898-5425
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