<div dir="ltr">Hello, Mona,<div><br></div>The calculation methods are not as same as the original paper although you claimed they were the same. The energy convergence criterion you used was very loose for such a 8-atom cell. Try to improve the convergence accuracy of the energy and forces. If your convergence criterion is too low, the structure may be convergence to a seemingly stable phase and it's not correct. One more comment: because the code in the original paper is not QE, you may test more, e.g. kmesh, conv_thr.  In addition, for an insulator with a gap, you can consider using smearing='fixed' to reduce the cost of calculation.<div><br></div><div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">Mona  Asadinamin <<a href="mailto:Mona.a@uga.edu" target="_blank">Mona.a@uga.edu</a>> 于2020年7月13日周一 下午10:15写道：<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">




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Dear QE users and developers;</div>
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I have been trying  to relax Tenorite (CuO) with monoclinic structure. During relaxation,<span> </span><u>the cell parameters change significantly</u><span> </span>and<span> </span><u>the final result is not consistent with the literature</u>. (Please see TABLE
 II in this paper: <a href="https://journals.aps.org/prb/abstract/10.1103/PhysRevB.99.035154" id="m_-9115437389000429304m_5969342473590197703gmail-m_-6315374563371331214LPlnk466677" target="_blank">https://journals.aps.org/prb/abstract/10.1103/PhysRevB.99.035154</a>)</div>
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I am using the same parameters for my calculations as in the paper; here is my input: </div>
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&CONTROL</p>
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<span style="margin:0px"> <span> </span></span>calculation='vc-relax',</p>
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<span style="margin:0px"> <span> </span></span>outdir='.',</p>
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<span style="margin:0px"> <span> </span></span>prefix='pw-paperlike',</p>
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<span style="margin:0px"> <span> </span></span>pseudo_dir='/home/ma36813/all_pbe_UPF_v1.5',</p>
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<span style="margin:0px"> <span> </span></span>verbosity='high',</p>
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<span style="margin:0px"> <span> </span></span>etot_conv_thr=1d-05</p>
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&SYSTEM</p>
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<span style="margin:0px"> <span> </span></span>ibrav=0,</p>
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<span style="margin:0px"> <span> </span></span>celldm(1)=5.4811209354d0,</p>
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<span style="margin:0px"> <span> </span></span>nat=8,</p>
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<span style="margin:0px"> <span> </span></span>ntyp=3,</p>
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<span style="margin:0px"> <span> </span></span>ecutwfc=50,</p>
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<span style="margin:0px"> <span> </span></span>ecutrho=500,</p>
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<span style="margin:0px"> <span> </span></span>occupations='smearing',</p>
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<span style="margin:0px"> <span> </span></span>smearing='mv',</p>
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<span style="margin:0px"> <span> </span></span>degauss=0.005d0,</p>
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<span style="margin:0px"> <span> </span></span>nspin=2,</p>
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<span style="margin:0px"> <span> </span></span>starting_magnetization(1)=0.5,</p>
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<span style="margin:0px"> <span> </span></span>starting_magnetization(2)=-0.5,</p>
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<span style="margin:0px"> <span> </span></span>vdw_corr='grimme-d3',</p>
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&ELECTRONS</p>
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<span style="margin:0px"> <span> </span></span>conv_thr=1d-08,</p>
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<span style="margin:0px"> <span> </span></span>mixing_beta=0.7d0,</p>
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&IONS</p>
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/</p>
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&CELL</p>
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ATOMIC_SPECIES</p>
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Cu1 63.546000d0 cu_pbe_v1.2.uspp.F.UPF</p>
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Cu2 63.546000d0 cu_pbe_v1.2.uspp.F.UPF</p>
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O 15.999400d0 o_pbe_v1.2.uspp.F.UPF</p>
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ATOMIC_POSITIONS {crystal}</p>
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<span style="margin:0px"> <span> </span></span>Cu1<span> </span><span style="margin:0px"> <span> </span></span>0.0000000000d0<span> </span><span style="margin:0px"> <span> </span></span>0.2500000000d0<span> </span><span style="margin:0px"> <span> </span></span>0.0000000000d0</p>
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<span style="margin:0px"> <span> </span></span>Cu2<span> </span><span style="margin:0px"> <span> </span></span>0.0000000000d0<span> </span><span style="margin:0px"> <span> </span></span>0.7500000000d0<span> </span><span style="margin:0px"> <span> </span></span>0.0000000000d0</p>
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<span style="margin:0px"> <span> </span></span>Cu2<span> </span><span style="margin:0px"> <span> </span></span>0.5000000000d0<span> </span><span style="margin:0px"> <span> </span></span>0.0000000000d0<span> </span><span style="margin:0px"> <span> </span></span>0.5000000000d0</p>
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<span style="margin:0px"> <span> </span></span>Cu1<span style="margin:0px"> <span> </span></span>0.5000000000d0<span> </span><span style="margin:0px"> <span> </span></span>0.5000000000d0<span> </span><span style="margin:0px"> <span> </span></span>0.5000000000d0</p>
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<span style="margin:0px">  <span> </span></span>O<span style="margin:0px"> <span> </span></span>-0.4184000000d0<span> </span><span style="margin:0px"> <span> </span></span>0.2092000000d0<span> </span><span style="margin:0px"> <span> </span></span>0.2500000000d0</p>
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<span style="margin:0px">  <span> </span></span>O<span style="margin:0px"> <span> </span></span>-0.4184000000d0<span> </span><span style="margin:0px"> <span> </span></span>0.7092000000d0<span> </span><span style="margin:0px"> <span> </span></span>0.2500000000d0</p>
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<span style="margin:0px">  <span> </span></span>O<span> </span><span style="margin:0px"> <span> </span></span>0.4184000000d0<span style="margin:0px"> <span> </span></span>-0.2092000000d0<span> </span><span style="margin:0px"> <span> </span></span>0.7500000000d0</p>
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<span style="margin:0px">  <span> </span></span>O<span> </span><span style="margin:0px"> <span> </span></span>0.4184000000d0<span> </span><span style="margin:0px"> <span> </span></span>0.2908000000d0<span> </span><span style="margin:0px"> <span> </span></span>0.7500000000d0</p>
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K_POINTS {automatic}</p>
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<span style="margin:0px"> <span> </span></span>5 5 5 1 1 1</p>
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CELL_PARAMETERS {alat}</p>
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<span style="margin:0px"> <span> </span></span>0.807399649995d0<span style="margin:0px"> <span> </span></span>-0.590004919630d0<span style="margin:0px"> <span> </span></span>0.000000000000d0</p>
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<span style="margin:0px"> <span> </span></span>1.614799299990d0<span style="margin:0px"> <span> </span></span>1.180009839261d0<span style="margin:0px"> <span> </span></span>0.000000000000d0</p>
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<span style="margin:0px"> <span> </span></span>-0.293063818044d0<span style="margin:0px"> <span> </span></span>0.000000000000d0<span style="margin:0px"> <span> </span></span>1.743801894963d0</p>
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*Please note that CuO is antiferromagnetic so it requires to have a supercell twice as large as the unit cell. </div>
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My cell parameters are: </div>
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<span style="margin:0px;font-size:8pt"><span style="margin:0px;font-family:Arial;font-size:12pt;line-height:normal">•</span></span><span style="margin:0px;font-family:"Times New Roman";line-height:normal">a=4.2949 Angstrom</span></div>
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<span style="margin:0px;font-size:8pt"><span style="margin:0px;font-family:Arial;font-size:12pt;line-height:normal">•</span></span><span style="margin:0px;font-family:"Times New Roman";font-size:8pt;color:rgb(112,48,160)"><span style="margin:0px;font-size:12pt;line-height:normal;color:rgb(0,0,0)"> </span></span><span style="margin:0px;font-family:"Times New Roman";line-height:normal">b=4.0316 <span style="font-family:"Times New Roman",Times,serif"><span style="margin:0px;font-family:"Times New Roman"">Angstrom</span></span></span></div>
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<span style="margin:0px;font-size:8pt"><span style="margin:0px;font-family:Arial;font-size:12pt;line-height:normal">•</span></span><span style="margin:0px;font-family:"Times New Roman";line-height:normal">c=5.1650 <span style="font-family:"Times New Roman",Times,serif"><span style="margin:0px;font-family:"Times New Roman"">Angstrom</span></span></span></div>
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<span style="margin:0px;font-size:8pt"><span style="margin:0px;font-family:Arial;font-size:12pt;line-height:normal">•</span></span><span style="margin:0px;font-family:"Cambria Math";line-height:normal">β= </span><span style="margin:0px;font-family:"Times New Roman";line-height:normal">89.744
 degrees</span></div>
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<span style="margin:0px;font-family:"Times New Roman";line-height:normal">And the other two angles, instead of being 90, are <span style="font-family:"Times New Roman",Times,serif"><span style="margin:0px;font-family:"Times New Roman"">89.947,
 88.396. </span></span></span></div>
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I appreciate any comments or suggestions. </span></div>
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<font face="Times New Roman, Times, serif" size="3">Best regards;  </font></p>
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<span style="font-family:"Times New Roman",Times,serif">Mona Asadi Namin</span></p>
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<span style="font-family:"Times New Roman",Times,serif">Graduate student</span></p>
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<span style="font-family:"Times New Roman",Times,serif">Center for simulational physics</span></p>
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<span style="font-family:"Times New Roman",Times,serif">University of Georgia</span></p>
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<span style="color:rgb(0,0,0)">--------------------------------------</span><br>
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<span style="color:rgb(0,0,0);font-family:"Times New Roman",Times,serif">E</span><span style="font-family:"Times New Roman",Times,serif">mail:</span><span style="font-family:"Times New Roman",Times,serif;color:rgb(149,79,114)"><a href="mailto:mona.a@uga.edu" style="font-family:"Times New Roman",serif;color:rgb(149,79,114)" target="_blank">mona.a@uga.ed</a>u<a href="mailto:mona.a@uga.edu" target="_blank"></a></span><span style="font-family:"Times New Roman",Times,serif">  </span></p>
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<span style="font-family:"Times New Roman",Times,serif">P</span><span style="font-family:"Times New Roman",Times,serif">hone: +1-215-906-23-92</span><span style="font-family:"Times New Roman",Times,serif"> </span><span style="font-family:"Times New Roman",Times,serif"> 
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_______________________________________________<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></div><br clear="all"><div><br></div>-- <br><div dir="ltr"><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr">------------------------------------------------------------------------------------------------------------</div><div dir="ltr"><font face="georgia, serif">Yue-Wen FANG, PhD</font></div><div><font face="georgia, serif">Tokyo Institute of Technology, Japan</font></div><div dir="ltr"><div><div style="color:rgb(80,0,80);font-family:georgia,serif;font-size:12.8px"></div><div><div style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:14px;background-color:rgb(255,255,255)"><br></div></div><div><br></div><div><br></div></div></div></div></div></div></div></div></div></div>