[Pw_forum] charge is wrong and system is non-metallic

[Jonas Baltrusaitis]

I deduce it from the error output (in fact it explicitly says that)

Below is an output from the .cif file, obviously NH2 group is symmetrical to one another. this somewhat brings me to another question I asked earlier about how to use data in .cif files to setup an pwscf input. I looked at the lecture notes on QE website how to use Wyckoff coordinates to setup an input but in this case it wasn't useful

_chemical_formula_sum 'C O N2 H4'
_cell_length_a 5.576
_cell_length_b 5.576
_cell_length_c 4.692
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 145.883
_symmetry_space_group_name_H-M 'P -4 21 m'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2-y,1/2-x,z'
  'y,-x,-z'
  '1/2-x,1/2+y,-z'
  '-x,-y,z'
  '1/2+y,1/2+x,z'
  '-y,x,-z'
  '1/2+x,1/2-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C   0.00000   0.50000   0.32900
O   0.00000   0.50000   0.59700
N   0.14550   0.64550   0.17910
H1   0.25610   0.75610   0.28550
H2   0.14290   0.64290  -0.03700



--- On Tue, 1/27/09, Axel Kohlmeyer <akohlmey at cmm.chem.upenn.edu> wrote:

> From: Axel Kohlmeyer <akohlmey at cmm.chem.upenn.edu>
> Subject: Re: [Pw_forum] charge is wrong and system is non-metallic
> To: "Jonas Baltrusaitis" <jasius_1 at yahoo.com>
> Cc: pw_forum at pwscf.org
> Date: Tuesday, January 27, 2009, 8:28 PM
> On Tue, 27 Jan 2009, Jonas Baltrusaitis wrote:
> 
> JB> My crystal get's recognized as metallic even
> though it's a pure 
> 
> how do you deduce that?
> 
> JB> insulator (urea) and calculations abort with charge
> is wrong 
> 
> this is the correct answer for your input. 
> you request a close shell calculation with 
> an odd number of electons.
> 
> JB> message. I want to use this simple molecule as a
> compound containing 
> JB> O,N,H,C for threshold and pseudopotential testing
> 
> this is _not_ urea! you are an NH2 group short.
> 
> know thy chemistry!
> 
> cheers,
>    axel.
> 
> 
> JB> 
> JB>  &control
> JB>     calculation='scf',
> JB>     prefix='urea_test1',
> JB>    
> pseudo_dir='/share/apps/espresso-4.0.4/pseudo/',
> JB>     outdir='/home/jbaltrus/urea_test1/',
> JB>     nstep=200
> JB>  /
> JB>  &system
> JB>    ibrav=6,
> JB>    nat=5,
> JB>    ntyp=4,
> JB>    a=5.5760, c=4.6920,
> JB>    ecutwfc=30.0
> JB>    /
> JB>  &electrons
> JB>    mixing_beta=0.7D0,
> JB>    conv_thr = 1.D-8
> JB>  /
> JB> ATOMIC_SPECIES
> JB> O     15.9994    O.pbe-van_ak.UPF
> JB> H      1.00794   H.pbe-van_ak.UPF
> JB> N     14.00674   N.pbe-van_ak.UPF
> JB> C     12.0107    C.pbe-van_ak.UPF
> JB> ATOMIC_POSITIONS
> JB> C   0.00000   0.50000   0.32900
> JB> O   0.00000   0.50000   0.59700
> JB> N   0.14550   0.64550   0.17910
> JB> H   0.25610   0.75610   0.28550
> JB> H   0.14290   0.64290  -0.03700
> JB> K_POINTS {automatic}
> JB> 2 2 2 0 0 0
> JB> 
> JB> 
> JB> 
> JB>       
> JB> _______________________________________________
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> JB> 
> 
> -- 
> =======================================================================
> 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
> =======================================================================
> If you make something idiot-proof, the universe creates a
> better idiot.