[Pw_forum] SCF convergence test - iteration

[Ker Park]

Hello all,
I am new to quantum espresso. I am trying to do the scf convergence test (ecutwfc) with silicon.I was able to run an scf calculation with a single 'ecutwfc', but I want the calculation with multiple 'ecutwfc's using iteration method (for-loop) to save me the trouble of running each calculation one by one.
Below is the input file that I used, but I've got an error saying "ecutwfc value is out of range"I don't think my cutoff energy was out of range but a syntax error.I executed the simulation with a command "~/pw.x < si.scf.in > si.scf.out"
--------------------------------------------------------------------------------------------! This code does the convergence test
for CUTOFF in 15 20docat >> conv$CUTOFF.in << EOF
 &control    calculation='scf'    restart_mode='from_scratch',    !pseudo_dir='directory where pseudopotentials are stored/',    !outdir='directory where large files are written/'    pseudo_dir='./',    outdir='./tmp'    prefix='PH', / &system        ibrav=2, celldm(1)=10.20, nat=2, ntyp=1,    ecutwfc =$CUTOFF / &electrons    conv_thr =  1.0d-8    mixing_beta = 0.7 /ATOMIC_SPECIES Si  28.0855 Si.pz-vbc.UPFATOMIC_POSITIONS Si 0.00 0.00 0.00  Si 0.25 0.25 0.25 K_POINTS   10    0.1250000  0.1250000  0.1250000   1.00    0.1250000  0.1250000  0.3750000   3.00    0.1250000  0.1250000  0.6250000   3.00    0.1250000  0.1250000  0.8750000   3.00    0.1250000  0.3750000  0.3750000   3.00    0.1250000  0.3750000  0.6250000   6.00    0.1250000  0.3750000  0.8750000   6.00    0.1250000  0.6250000  0.6250000   3.00    0.3750000  0.3750000  0.3750000   1.00    0.3750000  0.3750000  0.6250000   3.00
EOF
pw.x < conv$CUTOFF.in > conv$CUTOFF.out----------------------------------------------------------------------------------------------
Any correction or example would be appreciated. Also, based on what language has this code been written?
Thank you.
Best,Ker
 		 	   		  
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20121021/7d3e6407/attachment.html>