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<body class='hmmessage'><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><br></div><div>I tried up to 300 Ry for 'ecut' though, the total energies were around 250 Ry and fluctuated </div><div><br></div><div>randomly (energies were even positive). I am copying my 'scf.in' file below. Please generously </div><div><br></div><div>provide any suggestions. The crystal structure is Hexagonal structure with a basis of 6 atoms</div><div><br></div><div>(I think). I checked a lot of times, but my structure setup could be wrong. I am also copying the </div><div><br></div><div>addresses where the crystal structure is shown. Please let me know if my structure could be </div><div><br></div><div>simpler.</div><div><br></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><br></div><div> !MoS2 scf.in</div><div> &control</div><div> calculation='scf'</div><div><br></div><div> restart_mode='from_scratch',</div><div><br></div><div> !pseudo_dir='directory where pseudopotentials are stored/',</div><div><br></div><div> !outdir='directory where large files are written/'</div><div><br></div><div> pseudo_dir='../../pseudo',</div><div><br></div><div> outdir='./output100'</div><div><br></div><div> prefix='PH',</div><div><br></div><div> /</div><div> &system </div><div> ibrav=4, celldm(1)=5.9715, celldm(3)=3.8905,</div><div><br></div><div> nat=6, ntyp=2, ecutwfc =300</div><div><br></div><div> /</div><div> &electrons</div><div><br></div><div> conv_thr = 1.0d-8</div><div> mixing_beta = 0.7</div><div><br></div><div> /</div><div>ATOMIC_SPECIES</div><div><br></div><div> Mo 95.94 Mo.pw-mt_fhi.UPF</div><div> S 32.065 S.pw-mt_fhi.UPF</div><div><br></div><div>ATOMIC_POSITIONS alat</div><div><br></div><div> Mo 0 0 0</div><div><br></div><div> S 2.9858 1.7238 2.9971 </div><div><br></div><div> S 0 0 8.6190</div><div><br></div><div> Mo 2.9858 1.7238 11.6161 </div><div><br></div><div> S 0 0 14.6133</div><div><br></div><div> S 1.5800 0.9122 20.2352</div><div><br></div><div>K_POINTS automatic</div><div><br></div><div> 4 4 4 0 0 0</div><div>------------------------------------------------------------------------------------------------------------</div> </div></body>
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