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<span style="color: rgb(42, 42, 42); font-family: Tahoma, Verdana, Arial, sans-serif; line-height: 17px; background-color: rgb(255, 255, 255); ">Hello all,</span><div style="line-height: 17px; color: rgb(42, 42, 42); font-family: Tahoma, Verdana, Arial, sans-serif; background-color: rgb(255, 255, 255); "><br></div><div style="line-height: 17px; color: rgb(42, 42, 42); font-family: Tahoma, Verdana, Arial, sans-serif; background-color: rgb(255, 255, 255); ">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; background-color: rgb(255, 255, 255); ">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; background-color: rgb(255, 255, 255); ">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; background-color: rgb(255, 255, 255); "><br></div><div style="line-height: 17px; color: rgb(42, 42, 42); font-family: Tahoma, Verdana, Arial, sans-serif; background-color: rgb(255, 255, 255); ">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; background-color: rgb(255, 255, 255); ">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; background-color: rgb(255, 255, 255); ">I executed the simulation with a command "~/pw.x < si.scf.in > si.scf.out"</div><div style="line-height: 17px; color: rgb(42, 42, 42); font-family: Tahoma, Verdana, Arial, sans-serif; background-color: rgb(255, 255, 255); "><br></div><div style="line-height: 17px; color: rgb(42, 42, 42); font-family: Tahoma, Verdana, Arial, sans-serif; background-color: rgb(255, 255, 255); ">--------------------------------------------------------------------------------------------</div><div style="line-height: 17px; color: rgb(42, 42, 42); font-family: Tahoma, Verdana, Arial, sans-serif; background-color: rgb(255, 255, 255); "><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; background-color: rgb(255, 255, 255); ">----------------------------------------------------------------------------------------------</div><div style="line-height: 17px; color: rgb(42, 42, 42); font-family: Tahoma, Verdana, Arial, sans-serif; background-color: rgb(255, 255, 255); "><br></div><div style="line-height: 17px; color: rgb(42, 42, 42); font-family: Tahoma, Verdana, Arial, sans-serif; background-color: rgb(255, 255, 255); ">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; background-color: rgb(255, 255, 255); ">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; background-color: rgb(255, 255, 255); "><br></div><div style="line-height: 17px; color: rgb(42, 42, 42); font-family: Tahoma, Verdana, Arial, sans-serif; background-color: rgb(255, 255, 255); ">Thank you.</div><div style="line-height: 17px; color: rgb(42, 42, 42); font-family: Tahoma, Verdana, Arial, sans-serif; background-color: rgb(255, 255, 255); "><br></div><div style="line-height: 17px; color: rgb(42, 42, 42); font-family: Tahoma, Verdana, Arial, sans-serif; background-color: rgb(255, 255, 255); ">Best,</div><div style="line-height: 17px; color: rgb(42, 42, 42); font-family: Tahoma, Verdana, Arial, sans-serif; background-color: rgb(255, 255, 255); ">Ker</div><div><br></div> </div></body>
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