<html><head><style type="text/css"><!-- DIV {margin:0px;} --></style></head><body><div style="font-family:'times new roman', 'new york', times, serif;font-size:12pt"><div>Earlier I sent an email where the output directory was different for the two files. The directories where erroneous in only the email, in my calculations the output directories are the same. The problem came from starting the original email a few days ago, and then repurposing it to ask the questions I wrote this morning. Sorry about the confusion. I made the proper changes to the two files.</div><div><br></div><div><span class="Apple-style-span" style="font-family: Helvetica, serif; font-size: medium; "><div>Chad Junkermeier, Ph.D.</div><div>NRC Post-Doctoral Associate</div><div>Naval Research Laboratory</div><div><br></div></span></div><div style="font-family:times new roman, new york, times, serif;font-size:12pt"><br><div style="font-family:times new roman,
new york, times, serif;font-size:12pt"><font size="2" face="Tahoma"><hr size="1"><b><span style="font-weight: bold;">From:</span></b> Chad Junkermeier <junkermeier@yahoo.com><br><b><span style="font-weight: bold;">To:</span></b> pw_forum@pwscf.org<br><b><span style="font-weight: bold;">Sent:</span></b> Mon, April 12, 2010 9:31:28 AM<br><b><span style="font-weight: bold;">Subject:</span></b> graphene workfunction<br></font><br>
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<div style="font-family:times, serif;font-size:12pt;"><div><div>Hi,</div><div><span> I am trying to compute the workfunction of graphene. I saw that someone else has been able to compute it and get reliable numbers (<a target="_blank" href="http://www.democritos.it/pipermail/pw_forum/2009-September/014336.html">http://www.democritos.it/pipermail/pw_forum/2009-September/014336.html</a>). After looking at the examples and what has been written in the forums my best guess as to the general form of the file to run pp.x (before running average.x) is given here.</span></div><div><br></div><div><br></div><div>&inputPP</div><div> outdir='/workspace/junky/WFC_2/tmp',</div><div> plot_num=11</div><div> filplot = 'WFC_2.2.pot'</div><div> prefix='WFC_2'</div><div>/</div><div>&plot</div><div> iflag=3,</div><div> output_format=3,</div><div>
nx=10,</div><div> ny=10,</div><div> nz =5,</div><div>/</div><div><br></div><div>My problem is that this is taking a really long time to run; much, much longer than the
corresponding singlepoint SCF calculation ran using the same number of processors. At this point, the pp.x has been running for 43 hours. I can't believe that this is normal. Here are the last couple of lines from the pp.x output file:</div><div><br></div><div><br></div><div><div> Writing data to file WFC_2.2.pot</div><div> Reading data from file WFC_2.2.pot</div><div><br></div><div><br></div><div>What is a normal length of time for this to run (I am running on 48 processors)? Is my input for pp.x really screwed up? Is pp.x just sitting there eating up computer time and not computing anything?</div><div><br></div><div>Thank you for your help.</div><div><br></div><div><br></div></div></div><div><span class="Apple-style-span" style="font-family:Helvetica;font-size:medium;"><div>Chad Junkermeier, Ph.D.</div><div>NRC Post-Doctoral Associate</div><div>Naval Research
Laboratory</div><div><br></div><div><br></div><div><br></div><div><br></div><div><div>&CONTROL</div><div> calculation = "scf",</div><div> prefix='WFC'</div><div> restart_mode='from_scratch',</div><div> pseudo_dir = "/app/espresso/pseudo",</div><div> outdir = "<span class="Apple-style-span" style="font-family: times, serif; font-size: 16px; ">/workspace/junky/WFC_2/tmp</span>",</div><div>/</div><div>&SYSTEM</div><div> ibrav = 4,</div><div> celldm(1) = 9.300,</div><div> celldm(3) = 5.00000000000000000000,</div><div> nat = 8,</div><div> ntyp = 1,</div><div> ecutwfc = 300.0,</div><div> occupations = "smearing",</div><div> smearing
= "methfessel-paxton",</div><div> degauss = 0.05,</div><div>/</div><div>&ELECTRONS</div><div> conv_thr = 1.D-6,</div><div> mixing_beta = 0.3,</div><div>/</div><div>ATOMIC_SPECIES</div><div>C 6.0 C.pbe-van_ak.UPF</div><div>ATOMIC_POSITIONS crystal</div><div>C 0.0 0.0 0.0</div><div>C 0.1666666666666667 0.3333333333333333 0.0</div><div>C 0.0 0.5 0.0</div><div>C 0.1666666666666667 0.8333333333333333 0.0</div><div>C 0.5 0.0 0.0</div><div>C 0.6666666666666667 0.3333333333333333 0.0</div><div>C 0.5 0.5
0.0</div><div>C 0.6666666666666667 0.8333333333333333 0.0</div><div>K_POINTS automatic</div><div>4 4 1 0 0 0</div><div><br></div></div></span></div><div style=""></div>
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