[Pw_forum] SCF convergence test - iteration

[Stefano Baroni]

and it was "bash" ... SB - SISSA

--
Stefano Baroni, Trieste -- swift message written and sent on the go

On 22/ott/2012, at 12:11, Layla Martin-Samos <lmartinsamos at gmail.com> wrote:

> 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
> 
> 
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