<html><body><div style="color:#000; background-color:#fff; font-family:bookman old style, new york, times, serif;font-size:14pt"><div><span>Hi,</span></div><div style="color: rgb(0, 0, 0); font-size: 18.6667px; font-family: bookman old style,new york,times,serif; background-color: transparent; font-style: normal;"><span>I need clarification on kinetic energy cutoff. I have a system comprising 32 carbon atoms. Am I to consider total 32 carbon atoms in convergence w.r.t kinetic energy cutoff scf calculation or the two carbon atoms in the unit cell.</span></div><div style="color: rgb(0, 0, 0); font-size: 18.6667px; font-family: bookman old style,new york,times,serif; background-color: transparent; font-style: normal;"><span>Thank you for anticipated reply.</span></div><div style="color: rgb(0, 0, 0); font-size: 18.6667px; font-family: bookman old style,new york,times,serif; background-color: transparent; font-style:
normal;"><span>Yusuf<br></span></div><div style="color: rgb(0, 0, 0); font-size: 18.6667px; font-family: bookman old style,new york,times,serif; background-color: transparent; font-style: normal;"><span></span></div><div><br></div> <div style="font-family: bookman old style, new york, times, serif; font-size: 14pt;"> <div style="font-family: times new roman, new york, times, serif; font-size: 12pt;"> <div dir="ltr"> <font size="2" face="Arial"> <hr size="1"> <b><span style="font-weight:bold;">From:</span></b> Stefano Baroni <baroni@sissa.it><br> <b><span style="font-weight: bold;">To:</span></b> PWSCF Forum <pw_forum@pwscf.org> <br> <b><span style="font-weight: bold;">Sent:</span></b> Tuesday, September 25, 2012 6:47 PM<br> <b><span style="font-weight: bold;">Subject:</span></b> Re: [Pw_forum] Error while parsing atomic positions<br> </font> </div> <br>
<meta http-equiv="x-dns-prefetch-control" content="off"><div id="yiv765699750"><div><br><div><div>On Sep 25, 2012, at 12:37 PM, Kajal Jindal wrote:</div><br class="yiv765699750Apple-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>
<span class="yiv765699750Apple-style-span" style="border-collapse:separate;color:rgb(0, 0, 0);font-family:Helvetica;font-style:normal;font-variant:normal;font-weight:normal;letter-spacing:normal;line-height:normal;orphans:2;text-indent:0px;text-transform:none;white-space:normal;widows:2;word-spacing:0px;font-size:medium;"><span class="yiv765699750Apple-style-span" style="border-collapse:separate;color:rgb(0, 0, 0);font-family:Helvetica;font-style:normal;font-variant:normal;font-weight:normal;letter-spacing:normal;line-height:normal;orphans:2;text-indent:0px;text-transform:none;white-space:normal;widows:2;word-spacing:0px;font-size:medium;"><div style="word-wrap:break-word;"><div><div style="margin-top:0px;margin-right:0px;margin-bottom:0px;margin-left:0px;font-size:14px;"><font class="yiv765699750Apple-style-span" size="3"><span class="yiv765699750Apple-style-span" style="font-size:12px;">---</span></font></div><div
style="margin-top:0px;margin-right:0px;margin-bottom:0px;margin-left:0px;font-size:14px;"><font class="yiv765699750Apple-style-span" size="3"><span class="yiv765699750Apple-style-span" style="font-size:12px;">Stefano Baroni - SISSA</span></font><font class="yiv765699750Apple-style-span" size="3"><span class="yiv765699750Apple-style-span" style="font-size:12px;"> </span></font><font class="yiv765699750Apple-style-span" size="3"><span class="yiv765699750Apple-style-span" style="font-size:12px;">&</span></font><font class="yiv765699750Apple-style-span" size="3"><span class="yiv765699750Apple-style-span" style="font-size:12px;"> </span></font><font class="yiv765699750Apple-style-span" size="3"><span class="yiv765699750Apple-style-span" style="font-size:12px;">DEMOCRITOS National Simulation Center - Trieste</span></font></div><div style="margin-top:0px;margin-right:0px;margin-bottom:0px;margin-left:0px;font-size:14px;"><font
class="yiv765699750Apple-style-span" size="3"><span class="yiv765699750Apple-style-span" style="font-size:12px;">http://stefano.baroni.me/ [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype)</span></font></div><div style="margin-top:0px;margin-right:0px;margin-bottom:0px;margin-left:0px;font:normal normal normal 12px/normal Helvetica;min-height:14px;font-size:12px;"><br style="font-size:12px;"></div><div style="margin-top:0px;margin-right:0px;margin-bottom:0px;margin-left:0px;font:normal normal normal 12px/normal Helvetica;min-height:14px;font-size:12px;"><span class="yiv765699750Apple-style-span" style="font-size:14px;"><div style="margin-top:0px;margin-right:0px;margin-bottom:0px;margin-left:0px;"><font class="yiv765699750Apple-style-span" size="3"><span class="yiv765699750Apple-style-span" style="font-size:12px;">La morale est une logique de l'action comme la logique est une morale de la pensée - Jean
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