<html><head></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><br><div><div>On Sep 25, 2012, at 12:37 PM, Kajal Jindal wrote:</div><br class="Apple-interchange-newline"><blockquote type="cite">Hi,<br><br>I am trying to do the scf calculation on unit cell GaAs. But i am continously observing an error "Error while parsing atomic positions" while running it. I have checked the program several times but still not able to troubleshoot. I am attaching my input and output file result along.<br>
<br><font size="4"><b>input file</b></font><br><br>&control
<br> calculation='scf'
<br> restart_mode='from_scratch'
<br> prefix='GaAs'
<br> wf_collect=.true.,
<br> pseudo_dir = '/root/pseudo',
<br> outdir='/root/poonamGaAs/temp',
<br>
<br> /
<br> &system
<br> ibrav=2, nat=10, ntyp= 2,celldm(1) = 10.20,
<br> ecutwfc = 25.0,ecutrho=300, occupations ='fixed',
<br> <br> /
<br> &electrons
<br> mixing_beta = 0.1
<br> mixing_mode = 'plain'
<br> conv_thr = 1.0e-5
<br> diagonalization = 'david'
<br> /
<br> <br>ATOMIC_SPECIES
<br>Ga 69.72 Ga.pbe-n-van.UPF
<br>As 74.92 As.pbe-n-van.UPF
<br>ATOMIC_POSITIONS {crystal}
<br>Ga 0.O 0.0 1.0
<br></blockquote><div><br></div>this is an "O" (like Omar), not a "0" (zero)</div><div><br></div><div>SB</div><div><br></div><div>
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