Dear All,<br><br>    I was going to calculate the band of  graphite with the  input at the last I got a error like this.<br>Warning: card ATOMIC_POSITIONS{CRYSTAL} ignored<br>Warning: card C     0    0   0 ignored<br>Warning: card C     0.3333 0.6667 0 ignored<br>
 <br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>     from read_cards : error #         1<br>     atomic position info missing<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
 <br>     stopping ...<br> <br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br><br>My question why the atomic_position was ignored.Or I am appreciated for any comment to my input.<br><br>
<br>input<br> &amp;control <br>     calculation = &#39;scf&#39;<br>     restart_mode=&#39;from_scratch&#39;<br>     prefix=&#39;C&#39;,<br>     pseudo_dir = &#39;home/Quantum-Espresso/espresso-4.0.3/pseudo/&#39;,<br>     outdir=&#39;/disk2/xgwan/tmp/&#39;<br>
 /<br> &amp;system<br>     ibrav=4, <br>     celldm(1)=2.4434, <br>     celldm(3)=8.1853,<br>     nat=2, <br>     ntyp=1,<br>     ecutwfc = 40.0,<br>     ecutrho = 400.0,<br>     occupations= &#39;smearing&#39;,<br>     degauss= 0.02,<br>
     smearing= &#39;cold&#39;,<br> /<br> &amp;electrons<br>     mixing_beta = 0.7<br>     conv_thr =  1.0d-10<br> /<br>ATOMIC_SPECIES<br>C 12.0  C.pbe-van_ak.UPF<br>ATOMIC_POSITIONS {crystal} <br>C     0    0   0<br>C     0.3333 0.6667 0<br>
K_POINTS {automatic}<br>8 8 2 0 0 0<br><br>