[Pw_forum] How to understand filplot output file?
akohlmey at cmm.chem.upenn.edu
Mon Dec 18 17:29:27 CET 2006
On 12/18/06, Nguyen Ngoc Ha <nguyenhalvt at yahoo.com> wrote:
> Dear PWscf Users!
> I calculated Local Density of State at E_Fermi for CO,
> (not for plot). I received a filplot ouput file, but I
> can't understand what in this file (I'm sorry).
it is a temporary file with an 'internal' format.
please check with the documentation (Doc/INPUT_PP):
! The two steps can be performed independently. In order to perform
! only step 2), leave namelist &inputpp blank. In order to perform
! only step 1), do not specify namelist &plot
! Intermediate results from step 1 can be saved to disk (see
! (variable "filplot" in &inputpp) and later read in step 2.
! Since the file with intermediate results is formatted, it
! can be safely transferred to a different machine. This
! also allows plotting of a linear combination (for instance,
! charge differences) by saving two intermediate files and
! combining them (see variables "weight" and "filepp" in &plot)
if you need even more details about the contents of this file,
you have to read the sourcecode. there have been plenty suggestions
of how to locate the corresponding file for a specific feature posted
here recently, so i'll skip that. note, that the format of intermediate
files may be changed between different versions of the code
(in order to accomodate new features).
> Here is input:
> '/home/hthp/Desktop/TMP/TMP2/' ,
> filplot = LDOS_Ef ,
> plot_num = 3,
> nfile = 0 ,
> Here is output:
> 36 36 72 36 36 72 2 2
> 14 10.486 1.000 2.1556 0.000 0.000 0.0000
> 278.547393 4.000 25.000 3
> 1 O 6.00
> 2 C 4.00
> 1 0.501441847 0.724188345 0.633062794 2
> 2 0.503410729 0.635483111 0.818920961 1
> 1.50E-26 3.67E-27 -1.46E-26 -1.83E-27 1.19E-26
> 5.43E-27 2.02E-27 -6.94E-27 -7.88E-27 1.05E-28
> Please help me this problem.
> Best Regards!
> Nguyen, Ngoc Ha
> Hanoi University of Education
> Faculty of Chemistry
> Department of Physical Chemistry
> Tel: Office: 04/8330842
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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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