<div dir="ltr"><div>Dear Park,<br></div>In Your structure some S and Mn atoms are overlapp to each other. After setting right atomic position verify the structure with xcrysden and chech your convergence. If still it fluctuate provide some small seamiring (degauss=0.001) for convergence purpose.<br>
</div><div class="gmail_extra"><br><br><div class="gmail_quote">On Sun, Apr 28, 2013 at 3:28 PM, somayeh fotohi <span dir="ltr"><<a href="mailto:somayehfotohi@yahoo.com" target="_blank">somayehfotohi@yahoo.com</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><div style="font-size:12pt;font-family:bookman old style,new york,times,serif"><div><span>Dear Ker</span></div><div>
<span>do you check your struture by xcrysden? </span><span>and is the structure correct when repeat in direction x,y,z?</span></div><div><span></span> </div><div><span>Best Regards </span></div><div><span>somayeh fotoohi</span></div>
<div><br></div> <div style="font-family:bookman old style,new york,times,serif;font-size:12pt"> <div style="font-family:times new roman,new york,times,serif;font-size:12pt"> <div dir="ltr"> <div style="margin:5px 0px;padding:0px;border:1px solid rgb(204,204,204);min-height:0px;line-height:0;font-size:0px" readonly>
</div> <font face="Arial"> <b><span style="font-weight:bold">From:</span></b> Ker Park <<a href="mailto:kerpark@hotmail.com" target="_blank">kerpark@hotmail.com</a>><br> <b><span style="font-weight:bold">To:</span></b> "<a href="mailto:pw_forum@pwscf.org" target="_blank">pw_forum@pwscf.org</a>" <<a href="mailto:pw_forum@pwscf.org" target="_blank">pw_forum@pwscf.org</a>> <br>
<b><span style="font-weight:bold">Sent:</span></b> Sunday, April 28, 2013 2:01 AM<br> <b><span style="font-weight:bold">Subject:</span></b> [Pw_forum] Not converging scf calculation<br> </font> </div> <div><div><div class="h5">
<br><div>
<div><div dir="ltr"><div>Hello all,</div><div><br></div><div>I am doing scf calculation for bulk MoS2, but it never reaches convergence.</div><div>I tried up to 300 Ry for 'ecut' though, the total energies were around 250 Ry and fluctuated randomly (energies were even positive). I am copying my '<a href="http://scf.in" target="_blank">scf.in</a>' file below. Please generously provide any suggestions. The crystal structure is Hexagonal structure with a basis of 6 atoms (I think). I checked a lot of times, but my structure setup could be wrong. I am also copying the addresses where the crystal structure is shown. Please let me know if my structure could be simpler.</div>
<div><br></div><div>Many
thanks,</div><div>Kerr</div><div><br></div><div><a href="http://www.drilube.co.jp/english/product/molybdenum.html" target="_blank">http://www.drilube.co.jp/english/product/molybdenum.html</a></div><div><br></div><div><a href="http://nsfafresh.org/wiki/index.php?title=MoS2" target="_blank">http://nsfafresh.org/wiki/index.php?title=MoS2</a></div>
<div><br></div><div><a href="http://www.machinerylubrication.com/Read/861/solid-film-lubricants" target="_blank">http://www.machinerylubrication.com/Read/861/solid-film-lubricants</a></div><div><br></div><div><br></div><div>
------------------------------------------------------------------------------------------------------ </div><div> !MoS2 <a href="http://scf.in" target="_blank">scf.in</a></div><div> &control</div><div> calculation='scf'</div>
<div> restart_mode='from_scratch',</div><div> !pseudo_dir='directory where pseudopotentials are stored/',</div><div> !outdir='directory where large files are written/'</div><div> pseudo_dir='../../pseudo',</div>
<div> outdir='./output100'</div><div> prefix='PH',</div><div> /</div><div> &system </div><div> ibrav=4,
celldm(1)=5.9715, celldm(3)=3.8905,</div><div> nat=6, ntyp=2, ecutwfc =300</div><div> /</div><div> &electrons</div><div> conv_thr = 1.0d-8</div><div> mixing_beta = 0.7</div><div> /</div><div>ATOMIC_SPECIES</div>
<div> Mo 95.94 Mo.pw-mt_fhi.UPF</div><div> S 32.065 S.pw-mt_fhi.UPF</div><div>ATOMIC_POSITIONS alat</div><div> Mo 0 0 0</div><div> S 2.9858 1.7238 2.9971 </div><div> S 0 0 8.6190</div><div> Mo 2.9858 1.7238 11.6161 </div>
<div> S 0 0 14.6133</div><div> S 1.5800 0.9122 20.2352</div><div>K_POINTS automatic</div><div> 4 4 4 0 0 0</div><div>------------------------------------------------------------------------------------------------------------</div>
</div></div>
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<a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br></blockquote></div><br><br clear="all"><br>-- <br>Thanks and Regards<br>Bramha Prasad Pandey<br>Indian School of Mines(ISM)<br>
Dhanbad, INDIA.<br>
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