<div dir="ltr"><div><span style="border-collapse:collapse;font-family:arial, sans-serif">Dear Mohnish,</span></div><div><font face="arial, sans-serif"><span style="border-collapse:collapse"><br>
</span></font></div><div><font face="arial, sans-serif"><span style="border-collapse:collapse"><span class="Apple-style-span" style="font-family: arial; border-collapse: separate; "><div><font face="arial, sans-serif"><span style="border-collapse: collapse; ">Based on the following experimental papers, diborane has 16 atoms in a monoclinic unit cell (c=4.4A, b=5.72A, a=6.5A and g=105.1deg), and as far as I can understand, this is what XcrysDen is showing</span></font></div>
<div><font face="arial, sans-serif"><span style="border-collapse: collapse; "><div><br></div><div>Smith, H. W.; Lipscomb, W. N. J. Chem. Phys. 1965, 43, 1060–1064.</div><div>Jones, D. S.; Lipscomb, W. N. J. Chem. Phys. 1969, 51, 3133–3134</div>
<div><br></div></span></font></div></span></span></font></div><div><font face="arial, sans-serif"><span style="border-collapse:collapse">And p</span></font><span style="border-collapse:collapse;font-family:arial, sans-serif">lease notice that the atomic positions are in "crystal".</span></div>
<div><font class="Apple-style-span" face="arial, sans-serif"><span class="Apple-style-span" style="border-collapse: collapse;"><br></span></font></div><div><font class="Apple-style-span" face="arial, sans-serif"><span class="Apple-style-span" style="border-collapse: collapse;">Now, could you please further explain your comment, because I am afraid I didn't get your point.</span></font></div>
<div><font class="Apple-style-span" face="arial, sans-serif"><span class="Apple-style-span" style="border-collapse: collapse;"><br></span></font></div><div><font class="Apple-style-span" face="arial, sans-serif"><span class="Apple-style-span" style="border-collapse: collapse;">Many thanks</span></font></div>
<div><font class="Apple-style-span" face="arial, sans-serif"><span class="Apple-style-span" style="border-collapse: collapse;">Amin</span></font></div><div><div><br></div><div><br></div><div><br></div>On Mon, Aug 29, 2011 at 3:25 AM, mohnish pandey <span dir="ltr"><<a href="mailto:mohnish.iitk@gmail.com" target="_blank">mohnish.iitk@gmail.com</a>></span> wrote:</div>
<div><div><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Dear Amin!<br><br>Are you trying to calculate the energy of BH3 dimer? If it so then the vacuum space you have used is very less, there will be lot of spurious interaction. Increase the vacuum space such that the minimum distance between the images is greater than 15 angstrom. Please try it.<br>
<br><div class="gmail_quote"><div><div></div><div>On Mon, Aug 29, 2011 at 4:04 AM, Amin Torabi <span dir="ltr"><<a href="mailto:mtorabi@uwo.ca" target="_blank">mtorabi@uwo.ca</a>></span> wrote:<br></div>
</div><blockquote class="gmail_quote" style="margin:0pt 0pt 0pt 0.8ex;border-left:1px solid rgb(204, 204, 204);padding-left:1ex"><div><div></div><div>
<div dir="ltr"><div class="gmail_quote"><div dir="ltr"><div dir="ltr">Dear QE-users,<div><br><br>Will you please take a look at my input file and convergence table below:</div></div><div><div dir="ltr">
<br></div><div dir="ltr">I am using PBE USPP for both hydrogen and boron, but calculating energies using PBEsol. (ecutrho is set to 12* ecutwfc.)<br>
<br></div></div><div dir="ltr">My question is:<br>1. Does it look normal? I was expecting to see 1mRy accuracy at lower ecutwfc values.</div><div><div></div><div><div dir="ltr">2. I didn't use "occupations" or "smearing" and I didn't get any error in output files. Do they affect the convergence?</div>
<div dir="ltr">3. I want to do vc-relax calculation at high pressure. Based on my table, what ecutwfc do you suggest?</div><div dir="ltr"><br></div><div dir="ltr">Thanks in advance.</div>
<div dir="ltr"><br><br><br>ecutwfc energy<br></div>30 -38.28149597<br>35 -38.28437812<br>40 -38.28554856<br>45 -38.28658930<br>
50 -38.28772083<br>55 -38.28883141<br>60 -38.28989311<br>65 -38.29086868<br>70 -38.29167889<br>75 -38.29227767<br>
80 -38.29267847<br>85 -38.29291696<br>90 -38.29302834<br>95 -38.29305836<br>100 -38.29305908<br>105 -38.29307545<br>
110 -38.29313486<br>115 -38.29324982<br><br> &control<br> pseudo_dir = **<br> outdir = **<br> prefix = '$a'<br>
tstress = .true<br> tprnfor = .true<br> verbosity = 'low'<br> /<br>&SYSTEM<br> ibrav = 12<br> celldm(1) = 8.31479435<br> celldm(2) = 1.3<br>
celldm(3) = 1.4772727273<br> celldm(4) = -0.260504508642648<br> nat = 16<br> ntyp = 2<br> ecutwfc = $a<br> ecutrho = `expr 12 \* $a`<br>
input_dft = 'pbesol'<br> /<br>&ELECTRONS<br> /<br>ATOMIC_SPECIES<br> B 10.811 B.pbe-n-van_ak.UPF<br> H 1.00794 H.pbe-van_ak.UPF<br>ATOMIC_POSITIONS crystal <br>B 0.002 0.146 0.042<br>
H -0.194 0.166 0.140<br>H 0.196 0.294 -0.005<br>H 0.104 -0.019 0.112<br>B -0.002 -0.146 -0.042<br>H 0.194 -0.166 -0.140<br>H -0.196 -0.294 0.005<br>H -0.104 0.019 -0.112<br>
B 0.498 0.354 0.542<br>H 0.694 0.334 0.640<br>H 0.304 0.206 0.495<br>H 0.396 0.519 0.612<br>B 0.502 0.646 0.458<br>H 0.306 0.666 0.360<br>H 0.696 0.794 0.505<br>
H 0.604 0.481 0.388<br>K_POINTS automatic<br> 8 8 8 0 0 0<br clear="all"><font color="#888888"><br>-- <br><div dir="ltr">Amin Torabi<br>Ph.D. Student<br>Chemistry Department<br>The University <i>of</i> Western Ontario<br>
London, On Canada, N6A 5B7<br>
<span style="font-family:'Droid Sans',arial,sans-serif;font-size:13px;border-collapse:collapse;color:rgb(32, 32, 32)">Phone: <a value="+15196612111" style="color:rgb(103, 117, 58)">519-661-2111</a> Ext: 87871</span><div>
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</div><div><div></div><div><br><br clear="all"><div><br></div>-- <br><div dir="ltr">Amin Torabi<br>Ph.D. Student<br>Chemistry Department<br>The University <i>of</i> Western Ontario<br>London, On Canada, N6A 5B7<br>
<span style="font-family:'Droid Sans',arial,sans-serif;font-size:13px;border-collapse:collapse;color:rgb(32, 32, 32)">Phone: <a value="+15196612111" style="color:rgb(103, 117, 58)">519-661-2111</a> Ext: 87871</span><div>
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<br></blockquote></div><br><br clear="all"><br>-- <br>Regards,<br>MOHNISH,<br>-----------------------------------------------------------------<br><font color="#888888">Mohnish Pandey<div>BTech-Mtech, IIT Kanpur<br>Senior Project Associate,<br>
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<br></blockquote></div><br><br clear="all"><div><br></div>-- <br><div dir="ltr">Amin Torabi<br>Ph.D. Student<br>Chemistry Department<br>The University <i>of</i> Western Ontario<br>London, On Canada, N6A 5B7<br><span style="font-family:'Droid Sans', arial, sans-serif;font-size:13px;border-collapse:collapse;color:rgb(32, 32, 32)">Phone: <a value="+15196612111" style="color:rgb(103, 117, 58)">519-661-2111</a> Ext: 87871</span><div>
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