<div dir="ltr"><div>Dear Anuja,</div><div><br></div><div>I don't have experience with this system and don't know how big the total energy is. however, your convergence threshold for electrons (1.d-6) looks a bit loose. that might result in not so accurate forces and, as a result, ionic/cell steps are taken in the wrong direction. Try to tighten this threshold. Also you may want to try to reduce the trust radius of the ionic steps so the initial updates of ionic positions are not too big.</div><div>I assume you have studied the convergence wrt all the other parameters. Are you sure, though, that a 888 k-point mesh is enough with such a small Fermi-Dirac smearing of the distribution function? is the system metallic in this phase?<br></div><div><br></div><div>Best regards,</div><div><br></div><div>Matteo</div><div><br></div><div><br></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">Il giorno dom 28 lug 2019 alle ore 18:08 Anuja Chanana <<a href="mailto:anujachanana26@gmail.com">anujachanana26@gmail.com</a>> ha scritto:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr">Dear users,<div>I am trying to relax the bulk structure of alpha-Fe2O3 in the rhombohedral crystal structure. The ground state is +--+. However, the crystal lattice doesn't relax and the total energy values keep fluctuating rather than showing any convergence. The following is the input file</div><div><br>&CONTROL<br> calculation = 'vc-relax',<br> restart_mode = 'from_scratch',<br> title = 'Fe2O3',<br> prefix = 'Fe2O3',<br> outdir = './tmp_Fe2O3_rhom_scf_1',<br> pseudo_dir = '.',<br> forc_conv_thr = 1.0D-5,<br> tprnfor = .true.,<br> tstress = .true.<br> verbosity = 'high'<br> wf_collect = .true.,<br> nstep = 1000,<br>/<br><br>&SYSTEM<br> ibrav=5,<br> celldm(1)=10.2528224724d0, celldm(4)=0.5694631780d0,<br> nat=10,<br> ntyp=5,<br> ecutwfc = 80,<br> ecutrho = 640,<br> occupations='smearing'<br> smearing='fd'<br> degauss= 0.005,<br> nspin=2,<br> starting_magnetization(1)= 0.0,<br> starting_magnetization(2) = 1.0,<br> starting_magnetization(3) = -1.0,<br> starting_magnetization(4) = -1.0,<br> starting_magnetization(5) = 1.0,<br> lda_plus_u = .true.<br> Hubbard_U(2) = 3.8<br> Hubbard_U(3) = 3.8<br> Hubbard_U(4) = 3.8<br> Hubbard_U(5) = 3.8<br>/<br><br>&ELECTRONS<br> mixing_beta = 0.2,<br> conv_thr = 1.0D-6,<br>electron_maxstep=1000,<br>/<br> &ions<br> /<br> <br> &cell<br>/<br><br>ATOMIC_SPECIES<br> O 15.999400d0 O.pw91-n-rrkjus_psl.1.0.0.UPF<br> Fe1 55.845000d0 Fe.pw91-spn-rrkjus_psl.1.0.0.UPF<br> Fe2 55.845000d0 Fe.pw91-spn-rrkjus_psl.1.0.0.UPF<br> Fe3 55.845000d0 Fe.pw91-spn-rrkjus_psl.1.0.0.UPF<br> Fe4 55.845000d0 Fe.pw91-spn-rrkjus_psl.1.0.0.UPF<br><br>ATOMIC_POSITIONS {crystal}<br> O 0.9444650930d0 0.5556659533d0 0.2500659533d0<br> O 0.2500650930d0 0.9444659533d0 0.5556659533d0<br> O 0.0557952789d0 0.4445978598d0 0.7501978598d0<br> O 0.4445952789d0 0.7501978598d0 0.0557978598d0<br> O 0.5556650930d0 0.2500659533d0 0.9444659533d0<br> O 0.7501952789d0 0.0557978598d0 0.4445978598d0<br> Fe1 0.1446976654d0 0.1446981632d0 0.1446981632d0<br> Fe2 0.6448278513d0 0.6448300697d0 0.6448300697d0<br> Fe3 0.3554325205d0 0.3554337433d0 0.3554337433d0<br> Fe4 0.8555627065d0 0.8555656499d0 0.8555656499d0<br><br>K_POINTS {automatic}<br> 8 8 8 0 0 0<br><br><br></div><div>Has anyone ever tried relaxing the structure before and faced a similar situation?</div><div>What is the best possible solution if the system doesn't show a smooth convergence.</div><div>Looking forward to a reply.</div><div><span style="font-family:arial,helvetica,sans-serif"><br></span></div><div><span style="font-family:arial,helvetica,sans-serif">Thanks and Regards</span><br></div><div><div><div><div dir="ltr" class="gmail-m_7519709328088647434gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><span style="background-color:rgb(51,204,255)"><font size="2" face="arial, helvetica, sans-serif"><span style="background-color:rgb(255,255,255)">Anuja Chanana</span></font></span><div><br></div></div></div></div></div></div></div></div></div></div></div><br></div></div><br><div class="gmail-m_7519709328088647434mt-signature">
<table cellspacing="0" cellpadding="8" border="0">
<tbody><tr>
<td>
<a href="https://mailtrack.io?utm_source=gmail&utm_medium=signature&utm_campaign=signaturevirality5&" style="text-decoration:none" target="_blank">
<img src="https://s3.amazonaws.com/mailtrack-signature/sender_notified.gif" alt="Mailtrack" width="32" height="32">
</a>
</td>
<td>
<span style="color:rgb(119,119,119)">Sender notified by</span> <br>
<a href="https://mailtrack.io?utm_source=gmail&utm_medium=signature&utm_campaign=signaturevirality5&" class="gmail-m_7519709328088647434mt-install" style="color:rgb(67,116,247)" target="_blank">Mailtrack</a>
<span style="color:transparent;font-size:0px">07/28/19, 09:35:20 PM</span>
</td>
<td>
</td>
</tr>
</tbody></table>
</div><img class="gmail-m_7519709328088647434mailtrack-img" alt="" style="display: flex;" src="https://mailtrack.io/trace/mail/4034005b12ccae08b915a6ca46d618206bf5a090.png?u=1839753" width="0" height="0"></div>
_______________________________________________<br>
Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu/quantum-espresso" rel="noreferrer" target="_blank">www.max-centre.eu/quantum-espresso</a>)<br>
users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
<a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a></blockquote></div></div>