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
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