[Pw_forum] SCF convergence test - iteration

[Layla Martin-Samos]

You miss a "done" after the last EOF for closing the for loop.

cheers

Layla

2012/10/22 Ker Park <kerpark at hotmail.com>

>  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 20
> do
> cat >> 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.UPF
> ATOMIC_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
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20121022/7aeef735/attachment.html>