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

[Axel Kohlmeyer]

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>       
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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.