You miss a "done" after the last EOF for closing the for loop. <div><br></div><div>cheers</div><div><br></div><div>Layla<br><br><div class="gmail_quote">2012/10/22 Ker Park <span dir="ltr"><<a href="mailto:kerpark@hotmail.com" target="_blank">kerpark@hotmail.com</a>></span><br>
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<span style="line-height:17px;color:rgb(42,42,42);font-family:Tahoma,Verdana,Arial,sans-serif">Hello all,</span><div style="line-height:17px;color:rgb(42,42,42);font-family:Tahoma,Verdana,Arial,sans-serif"><br></div><div style="line-height:17px;color:rgb(42,42,42);font-family:Tahoma,Verdana,Arial,sans-serif">
I am new to quantum espresso. I am trying to do the scf convergence test (ecutwfc) with silicon.</div><div style="line-height:17px;color:rgb(42,42,42);font-family:Tahoma,Verdana,Arial,sans-serif">I was able to run an scf calculation with a single 'ecutwfc', but I want the calculation with multiple 'ecutwfc's </div>
<div style="line-height:17px;color:rgb(42,42,42);font-family:Tahoma,Verdana,Arial,sans-serif">using iteration method (for-loop) to save me the trouble of running each calculation one by one.</div><div style="line-height:17px;color:rgb(42,42,42);font-family:Tahoma,Verdana,Arial,sans-serif">
<br></div><div style="line-height:17px;color:rgb(42,42,42);font-family:Tahoma,Verdana,Arial,sans-serif">Below is the input file that I used, but I've got an error saying "ecutwfc value is out of range"</div>
<div style="line-height:17px;color:rgb(42,42,42);font-family:Tahoma,Verdana,Arial,sans-serif">I don't think my cutoff energy was out of range but a syntax error.</div><div style="line-height:17px;color:rgb(42,42,42);font-family:Tahoma,Verdana,Arial,sans-serif">
I executed the simulation with a command "~/pw.x < <a href="http://si.scf.in" target="_blank">si.scf.in</a> > si.scf.out"</div><div style="line-height:17px;color:rgb(42,42,42);font-family:Tahoma,Verdana,Arial,sans-serif">
<br></div><div style="line-height:17px;color:rgb(42,42,42);font-family:Tahoma,Verdana,Arial,sans-serif">--------------------------------------------------------------------------------------------</div><div style="line-height:17px;color:rgb(42,42,42);font-family:Tahoma,Verdana,Arial,sans-serif">
<div>! This code does the convergence test</div><div><br></div><div>for CUTOFF in 15 20</div><div>do</div><div>cat >> conv$CUTOFF.in << EOF</div><div><br></div><div> &control</div><div> calculation='scf'</div>
<div> restart_mode='from_scratch',</div><div> !pseudo_dir='directory where pseudopotentials are stored/',</div><div> !outdir='directory where large files are written/'</div><div> pseudo_dir='./',</div>
<div> outdir='./tmp'</div><div> prefix='PH',</div><div> /</div><div> &system </div><div> ibrav=2, celldm(1)=10.20, nat=2, ntyp=1,</div><div> ecutwfc =$CUTOFF</div><div> /</div><div> &electrons</div>
<div> conv_thr = 1.0d-8</div><div> mixing_beta = 0.7</div><div> /</div><div>ATOMIC_SPECIES</div><div> Si 28.0855 Si.pz-vbc.UPF</div><div>ATOMIC_POSITIONS</div><div> Si 0.00 0.00 0.00 </div><div> Si 0.25 0.25 0.25 </div>
<div>K_POINTS</div><div> 10</div><div> 0.1250000 0.1250000 0.1250000 1.00</div><div> 0.1250000 0.1250000 0.3750000 3.00</div><div> 0.1250000 0.1250000 0.6250000 3.00</div><div> 0.1250000 0.1250000 0.8750000 3.00</div>
<div> 0.1250000 0.3750000 0.3750000 3.00</div><div> 0.1250000 0.3750000 0.6250000 6.00</div><div> 0.1250000 0.3750000 0.8750000 6.00</div><div> 0.1250000 0.6250000 0.6250000 3.00</div><div> 0.3750000 0.3750000 0.3750000 1.00</div>
<div> 0.3750000 0.3750000 0.6250000 3.00</div><div><br></div><div>EOF</div><div><br></div><div>pw.x < conv$CUTOFF.in > conv$CUTOFF.out</div></div><div style="line-height:17px;color:rgb(42,42,42);font-family:Tahoma,Verdana,Arial,sans-serif">
----------------------------------------------------------------------------------------------</div><div style="line-height:17px;color:rgb(42,42,42);font-family:Tahoma,Verdana,Arial,sans-serif"><br></div><div style="line-height:17px;color:rgb(42,42,42);font-family:Tahoma,Verdana,Arial,sans-serif">
Any correction or example would be appreciated. </div><div style="line-height:17px;color:rgb(42,42,42);font-family:Tahoma,Verdana,Arial,sans-serif">Also, based on what language has this code been written?</div><div style="line-height:17px;color:rgb(42,42,42);font-family:Tahoma,Verdana,Arial,sans-serif">
<br></div><div style="line-height:17px;color:rgb(42,42,42);font-family:Tahoma,Verdana,Arial,sans-serif">Thank you.</div><div style="line-height:17px;color:rgb(42,42,42);font-family:Tahoma,Verdana,Arial,sans-serif"><br></div>
<div style="line-height:17px;color:rgb(42,42,42);font-family:Tahoma,Verdana,Arial,sans-serif">Best,</div><div style="line-height:17px;color:rgb(42,42,42);font-family:Tahoma,Verdana,Arial,sans-serif">Ker</div><div><br></div>
</div></div>
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