[Pw_forum] from readin : error # 182, in reading input file

[Eyvaz Isaev]

Dear Wylliam,

For this one you mentioned 30 atoms, but just 29 of
them are included. So you lost 1 atom.

Are you sure that your system is insulator, i.e.
valence and conduction bands are separated by band
gap?
Otherwise you should include some information about
gausssian width and number of gaussians. 
It looks like degauss=0.02, ngauss=1

restart=.true. option is for interrupted or not
converged runs. I am not sure that it is a good idea
to include it directly from the start.

"upscale" is for ionic dynamics and meaningless for
self-consistent calculations. I advice you to carry
out self-consistence calculations first and then go to
relax you atoms. In this case you should include also
iswitch=1 option.

niter=100 and nstep=1000 are not a good idea, too.
Defaults seem to be good choice (50 and 50). Probably
you should also use more "dual" ank k-points, but it
depends on computer you are using.

Regards, 
Eyvaz

 
--- Wyllian <fisicabiomolecular at yahoo.com.br> wrote:
> 
> BioPhysics
> 
> Grupo de Pesquisa em Biofísica 
> Instituto de Física 
> Universidade Federal de Uberlândia
> 
> 
> 
>
--------------------------------------------------------------------------------
> 
> 
> Greetings! 
> I am with another problem when I am calculating way
> PWSCF the nucleotídeos Citosina-Guanina. The
> following error in output appears: 
> 
> Program PWSCF 1.1.2 starts ...
> Today is 9Jun2003 at 22:57:35 
> Ultrasoft (Vanderbilt) Pseudopotentials
> Complex Hamiltonian
> current dimensions of program pwscf are:
> ntypx= 6 npsx = 6 lmax = 3 npk =40000
> nbrx = 6 lqx = 5 nqfm = 8
> Lattice vectors read from STDIN
> 
>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> from readin : error # 182
> in reading input file
>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> stopping ...
> 
>  It could help me. Click in following links to see
> the archives generated: 
>  c-g.out                 09-Jun-2003 23:05     1k  
>  c-g.in                  09-Jun-2003 23:05     2k  
>  run_c-g                 09-Jun-2003 23:04     4k  
> 
> 
> 
> Thanks!
> 
> 
> Wyllian.
> 
> 
> 
>
--------------------------------------------------------------------------------
> 
> 
> 
> W B S
> 
> Wyllian Bezerra da Silva
> 
> http://www.biophysics.hpg.com.br/ 
> 
> 
> ---
> 
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