[Pw_forum] structure of graphite

[潘登]

Dear All,

    I was going to calculate the band of  graphite with the  input at the
last I got a error like this.
Warning: card ATOMIC_POSITIONS{CRYSTAL} ignored
Warning: card C     0    0   0 ignored
Warning: card C     0.3333 0.6667 0 ignored

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from read_cards : error #         1
     atomic position info missing
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

My question why the atomic_position was ignored.Or I am appreciated for any
comment to my input.


input
 &control
     calculation = 'scf'
     restart_mode='from_scratch'
     prefix='C',
     pseudo_dir = 'home/Quantum-Espresso/espresso-4.0.3/pseudo/',
     outdir='/disk2/xgwan/tmp/'
 /
 &system
     ibrav=4,
     celldm(1)=2.4434,
     celldm(3)=8.1853,
     nat=2,
     ntyp=1,
     ecutwfc = 40.0,
     ecutrho = 400.0,
     occupations= 'smearing',
     degauss= 0.02,
     smearing= 'cold',
 /
 &electrons
     mixing_beta = 0.7
     conv_thr =  1.0d-10
 /
ATOMIC_SPECIES
C 12.0  C.pbe-van_ak.UPF
ATOMIC_POSITIONS {crystal}
C     0    0   0
C     0.3333 0.6667 0
K_POINTS {automatic}
8 8 2 0 0 0
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090615/f544f526/attachment.htm