[Pw_forum] non-existed variables

[Ruibin Liu]

The input file of Nitrogen scf calculation is like this:
&CONTROL
  prefix       = "N",
  pseudo_dir   = "/home/degironc/QE/espresso/pseudo",
  outdir       = "/home/degironc/tmp",
/
&SYSTEM
  ibrav     = 1,
  celldm(1) = 24.0
  nat       = 1,
  ntyp      = 1,
  ecutwfc   = 30.D0,
  ecutrho   = 120.D0,
  do_ee     = .true.
  nspin = 2, nelec = 5, nelup = 4, neldw = 1
/
&ELECTRONS
  conv_thr    = 1.D-7,
  mixing_beta = 0.7D0,
/
&EE
  which_compensation='martyna-tuckerman'
/
ATOMIC_SPECIES
N  1.00  N.pbe-paw_kj.UPF
ATOMIC_POSITIONS {bohr}
N  0.000  0.0  0.0  0 0 0
K_POINTS Gamma

How to alter the variables in SYSTEM card to get right input file?

Ruibin

On Thu, Aug 16, 2012 at 3:42 PM, Paolo Giannozzi <giannozz at democritos.it>wrote:

>
> On Aug 7, 2012, at 21:02 , Ruibin Liu wrote:
>
> > There are three examples, H2O, NH4+ and N2 in the dipole example of
> > qe-4.3.2,
> > and their input files include several variables like do_ee, nelec,
> > nelup and neldw
> > in the SYSTEM nalists. What do those variables mean?
>
> whatever they mean, it is no longer important: they have been
> removed. Apparently
> an obsolete example was left
>
> P.
> ---
> Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
>
>
>
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-- 
*Liu, Ruibin*
Department of Chemistry
Duke University
Durham, NC, 27708
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