<html><body><div style="color:#000; background-color:#fff; font-family:bookman old style, new york, times, serif;font-size:12pt"><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); height: 0px; line-height: 0; font-size: 0px;" class="hr" contentEditable="false" readonly="true"></div> <font size="2" face="Arial"> <b><span style="font-weight: bold;">From:</span></b> Ker Park <kerpark@hotmail.com><br> <b><span style="font-weight:
bold;">To:</span></b> "pw_forum@pwscf.org" <pw_forum@pwscf.org> <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 class="y_msg_container"><br><div id="yiv9499161560">
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<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 'scf.in' 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>http://www.drilube.co.jp/english/product/molybdenum.html</div><div><br></div><div>http://nsfafresh.org/wiki/index.php?title=MoS2</div><div><br></div><div>http://www.machinerylubrication.com/Read/861/solid-film-lubricants</div><div><br></div><div><br></div><div>------------------------------------------------------------------------------------------------------ </div><div> !MoS2 scf.in</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>
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