<br><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">
<div style="font-family:times new roman,new york,times,serif;font-size:12pt"><span></span><div><div><div style="font-size:12pt;font-family:times new roman,new york,times,serif">
<div style="font-style:normal;font-size:16px;background-color:transparent;font-family:times new roman,new york,times,serif"><span>I am trying Ni(111) surface
relaxation calculations with QE version 5.0.1...</span></div><div style="font-style:normal;font-size:16px;background-color:transparent;font-family:times new roman,new york,times,serif"><span>The calculation runs only when I turn the 'nosym' flag to 'true'.</span></div>
<div style="font-style:normal;font-size:16px;background-color:transparent;font-family:times new roman,new york,times,serif"><span>Otherwise it shows the following error:</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> Error in routine multable (2):<br> Not a group<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</span></div>
<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">
I tried running the same job with version 4.3.2 and it runs fine.</div><div style="font-style:normal;font-size:16px;background-color:transparent;font-family:times new roman,new york,times,serif">Below is my input file:</div>
<div style="font-style:normal;font-size:16px;background-color:transparent;font-family:times new roman,new york,times,serif"><br></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= 7, ntyp= 2,<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></div><div style="font-style:normal;font-size:16px;background-color:transparent;font-family:times new roman,new york,times,serif">
Please tell me where I am doing wrong?<br></div><div style="font-style:normal;font-size:16px;background-color:transparent;font-family:times new roman,new york,times,serif"><br></div><div style="font-style:normal;font-size:16px;background-color:transparent;font-family:times new roman,new york,times,serif">
-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 class="HOEnZb"><font color="#888888"><br clear="all"><br><br>
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