<br><br><div class="gmail_quote"><div class="HOEnZb"><div class="h5"><div class="gmail_quote">Hello,<div><div><div style="font-size:12pt;font-family:times new roman,new york,times,serif"><div style="font-family:times new roman,new york,times,serif;font-size:12pt">

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<div style="font-style:normal;font-size:16px;background-color:transparent;font-family:times new roman,new york,times,serif"><span>Sorry about the last mail..<br>Here is the correct input file and the the error message I get with version 5.0.1...<br>
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<div style="font-style:normal;font-size:16px;background-color:transparent;font-family:times new roman,new york,times,serif"><span><br></span></div><div style="font-style:normal;font-size:16px;background-color:transparent;font-family:times new roman,new york,times,serif">



<span></span><span> <br></span></div><div style="font-style:normal;font-size:16px;background-color:transparent;font-family:times new roman,new york,times,serif">


&control<br>    calculation = 'relax'<br>    prefix='Ni',<br>   tprnfor = .true.<br>   pseudo_dir = '.',<br>    outdir='.'<br>   wf_collect=.true.<br>  /<br> &system<br>    ibrav= 0,<br>



    nat= 6, ntyp= 1,<br>    ecutwfc =35<br>    ecutrho =360,<br>    occupations='smearing',<br>    smearing='mv',<br>   degauss=0.01,<br>    nspin=2<br>    starting_magnetization(1)=1.0<br>   /<br> &electrons<br>



   conv_thr = 
 1.0d-8<br>   mixing_beta = 0.2<br>   mixing_mode='local-TF'<br>/<br>&IONS<br>/<br>ATOMIC_SPECIES<br> Ni  58.6931 Ni.pbe-nd-rrkjus.UPF<br>ATOMIC_POSITIONS (angstrom)<br>Ni       0.000000000   0.000000000   0.000000000    0   0   0<br>



Ni       2.779543930  -0.744776550   2.034767380    0   0   0<br>Ni       1.389771960  -0.372388280   4.069534750    0   0   0<br>Ni       0.000000000   0.000000000   6.045464932<br>Ni       2.779543930  -0.744776550   8.022097250<br>



Ni       1.389771889  -0.372388192   9.991374018<br>K_POINTS {automatic}<br>12 12
 1 1 1 1<br>CELL_PARAMETERS {hexagonal}<br>3.330000000   -3.330000000  0.00000000<br>4.54886459   1.218864589  0.00000000<br>0.0000000000    0.0000000000   44.0<br><br><br><br><span>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
     Error in routine multable (2):<br>      Not a group<br>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</span><br></div><div style="font-style:normal;font-size:16px;background-color:transparent;font-family:times new roman,new york,times,serif">
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-Niharika Joshi</div><div style="font-style:normal;font-size:16px;background-color:transparent;font-family:times new roman,new york,times,serif"> Project student,</div><div style="font-style:normal;font-size:16px;background-color:transparent;font-family:times new roman,new york,times,serif">



Indian Institute of Science Education and Research, Pune.</div></div></div></div></div></div></div></div></div><span><font color="#888888"><br clear="all"><br><br>
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</div></div></div><br><br clear="all"><br>-- <br>Niharika Joshi<br><span style="color:rgb(192,192,192)">Project student, </span><br style="color:rgb(192,192,192)"><span style="color:rgb(192,192,192)">IISER,</span><span style="color:rgb(192,192,192)">Pune</span><br>
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