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Dear <span style="caret-color: rgb(50, 49, 48); color: rgb(50, 49, 48); font-family: "Segoe UI", "Segoe UI Web (West European)", "Segoe UI", -apple-system, BlinkMacSystemFont, Roboto, "Helvetica Neue", sans-serif; font-size: 14.666666984558105px; background-color: rgb(255, 255, 255); display: inline !important">Yue-Wen;</span></div>
<div style="font-family: "Times New Roman", Times, serif; font-size: 12pt; color: rgb(0, 0, 0);">
<span style="caret-color: rgb(50, 49, 48); color: rgb(50, 49, 48); font-family: "Segoe UI", "Segoe UI Web (West European)", "Segoe UI", -apple-system, BlinkMacSystemFont, Roboto, "Helvetica Neue", sans-serif; font-size: 14.666666984558105px; background-color: rgb(255, 255, 255); display: inline !important"><br>
</span></div>
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<span style="caret-color: rgb(50, 49, 48); color: rgb(50, 49, 48); font-family: "Segoe UI", "Segoe UI Web (West European)", "Segoe UI", -apple-system, BlinkMacSystemFont, Roboto, "Helvetica Neue", sans-serif; font-size: 14.666666984558105px; background-color: rgb(255, 255, 255); display: inline !important">I
do not understand what you mean by "method". Could you please clarify?</span></div>
<div style="font-family: "Times New Roman", Times, serif; font-size: 12pt; color: rgb(0, 0, 0);">
<span style="caret-color: rgb(50, 49, 48); color: rgb(50, 49, 48); font-family: "Segoe UI", "Segoe UI Web (West European)", "Segoe UI", -apple-system, BlinkMacSystemFont, Roboto, "Helvetica Neue", sans-serif; font-size: 14.666666984558105px; background-color: rgb(255, 255, 255); display: inline !important">If
you mean the Pseudopotential, I have tried PAW-PBE as well and the results do not improve. </span></div>
<div style="font-family: "Times New Roman", Times, serif; font-size: 12pt; color: rgb(0, 0, 0);">
<span style="caret-color: rgb(50, 49, 48); color: rgb(50, 49, 48); font-family: "Segoe UI", "Segoe UI Web (West European)", "Segoe UI", -apple-system, BlinkMacSystemFont, Roboto, "Helvetica Neue", sans-serif; font-size: 14.666666984558105px; background-color: rgb(255, 255, 255); display: inline !important"><br>
</span></div>
<div style="font-family: "Times New Roman", Times, serif; font-size: 12pt; color: rgb(0, 0, 0);">
<span style="caret-color: rgb(50, 49, 48); color: rgb(50, 49, 48); font-family: "Segoe UI", "Segoe UI Web (West European)", "Segoe UI", -apple-system, BlinkMacSystemFont, Roboto, "Helvetica Neue", sans-serif; font-size: 14.666666984558105px; background-color: rgb(255, 255, 255); display: inline !important">About
the convergence thresholds, I have tested tighter force, total energy and scf thresholds, but the results are exactly the same. </span></div>
<div style="font-family: "Times New Roman", Times, serif; font-size: 12pt; color: rgb(0, 0, 0);">
<span style="caret-color: rgb(50, 49, 48); color: rgb(50, 49, 48); font-family: "Segoe UI", "Segoe UI Web (West European)", "Segoe UI", -apple-system, BlinkMacSystemFont, Roboto, "Helvetica Neue", sans-serif; font-size: 14.666666984558105px; background-color: rgb(255, 255, 255); display: inline !important"><br>
</span></div>
<div style="font-family: "Times New Roman", Times, serif; font-size: 12pt; color: rgb(0, 0, 0);">
<span style="caret-color: rgb(50, 49, 48); color: rgb(50, 49, 48); font-family: "Segoe UI", "Segoe UI Web (West European)", "Segoe UI", -apple-system, BlinkMacSystemFont, Roboto, "Helvetica Neue", sans-serif; font-size: 14.666666984558105px; background-color: rgb(255, 255, 255); display: inline !important">I
have also increased my ecut and points to 70 and 888, respectively, but again no improvement. </span></div>
<div style="font-family: "Times New Roman", Times, serif; font-size: 12pt; color: rgb(0, 0, 0);">
<span style="caret-color: rgb(50, 49, 48); color: rgb(50, 49, 48); font-family: "Segoe UI", "Segoe UI Web (West European)", "Segoe UI", -apple-system, BlinkMacSystemFont, Roboto, "Helvetica Neue", sans-serif; font-size: 14.666666984558105px; background-color: rgb(255, 255, 255); display: inline !important"><br>
</span></div>
<div style="font-family: "Times New Roman", Times, serif; font-size: 12pt; color: rgb(0, 0, 0);">
<span style="caret-color: rgb(50, 49, 48); color: rgb(50, 49, 48); font-family: "Segoe UI", "Segoe UI Web (West European)", "Segoe UI", -apple-system, BlinkMacSystemFont, Roboto, "Helvetica Neue", sans-serif; font-size: 14.666666984558105px; background-color: rgb(255, 255, 255); display: inline !important">Regarding
your comment about smearing, we can not set the initial magnetization without smearing. </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)">mona.a@uga.ed</a>u<a href="mailto:mona.a@uga.edu"></a></span><span style="font-family:"Times New Roman",Times,serif"> </span><span style="font-family: "Times New Roman", Times, serif; background: var(--white);">
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<div class="PlainText"> <br>
Hello, Mona,<br>
<br>
The calculation methods are not as same as the original paper although you<br>
claimed they were the same. The energy convergence criterion you used was<br>
very loose for such a 8-atom cell. Try to improve the convergence accuracy<br>
of the energy and forces. If your convergence criterion is too low, the<br>
structure may be convergence to a seemingly stable phase and it's not<br>
correct. One more comment: because the code in the original paper is not<br>
QE, you may test more, e.g. kmesh, conv_thr. In addition, for an insulator<br>
with a gap, you can consider using smearing='fixed' to reduce the cost of<br>
calculation.<br>
<br>
<br>
Mona Asadinamin <Mona.a@uga.edu> ?2020?7?13??? ??10:15???<br>
<br>
> Dear QE users and developers;<br>
><br>
> I have been trying to relax Tenorite (CuO) with monoclinic structure.<br>
> During relaxation, *the cell parameters change significantly* and *the<br>
> final result is not consistent with the literature*. (Please see TABLE II<br>
> in this paper:<br>
> <a href="https://journals.aps.org/prb/abstract/10.1103/PhysRevB.99.035154">https://journals.aps.org/prb/abstract/10.1103/PhysRevB.99.035154</a>)<br>
><br>
> I am using the same parameters for my calculations as in the paper; here<br>
> is my input:<br>
><br>
><br>
> &CONTROL<br>
><br>
> calculation='vc-relax',<br>
><br>
> outdir='.',<br>
><br>
> prefix='pw-paperlike',<br>
><br>
> pseudo_dir='/home/ma36813/all_pbe_UPF_v1.5',<br>
><br>
> verbosity='high',<br>
><br>
> etot_conv_thr=1d-05<br>
><br>
> /<br>
><br>
><br>
> &SYSTEM<br>
><br>
> ibrav=0,<br>
><br>
> celldm(1)=5.4811209354d0,<br>
><br>
> nat=8,<br>
><br>
> ntyp=3,<br>
><br>
> ecutwfc=50,<br>
><br>
> ecutrho=500,<br>
><br>
> occupations='smearing',<br>
><br>
> smearing='mv',<br>
><br>
> degauss=0.005d0,<br>
><br>
> nspin=2,<br>
><br>
> starting_magnetization(1)=0.5,<br>
><br>
> starting_magnetization(2)=-0.5,<br>
><br>
> vdw_corr='grimme-d3',<br>
><br>
> /<br>
><br>
><br>
> &ELECTRONS<br>
><br>
> conv_thr=1d-08,<br>
><br>
> mixing_beta=0.7d0,<br>
><br>
> /<br>
><br>
> &IONS<br>
><br>
> /<br>
><br>
> &CELL<br>
><br>
> /<br>
><br>
><br>
> ATOMIC_SPECIES<br>
><br>
> Cu1 63.546000d0 cu_pbe_v1.2.uspp.F.UPF<br>
><br>
> Cu2 63.546000d0 cu_pbe_v1.2.uspp.F.UPF<br>
><br>
> O 15.999400d0 o_pbe_v1.2.uspp.F.UPF<br>
><br>
><br>
> ATOMIC_POSITIONS {crystal}<br>
><br>
> Cu1 0.0000000000d0 0.2500000000d0 0.0000000000d0<br>
><br>
> Cu2 0.0000000000d0 0.7500000000d0 0.0000000000d0<br>
><br>
> Cu2 0.5000000000d0 0.0000000000d0 0.5000000000d0<br>
><br>
> Cu1 0.5000000000d0 0.5000000000d0 0.5000000000d0<br>
><br>
> O -0.4184000000d0 0.2092000000d0 0.2500000000d0<br>
><br>
> O -0.4184000000d0 0.7092000000d0 0.2500000000d0<br>
><br>
> O 0.4184000000d0 -0.2092000000d0 0.7500000000d0<br>
><br>
> O 0.4184000000d0 0.2908000000d0 0.7500000000d0<br>
><br>
><br>
> K_POINTS {automatic}<br>
><br>
> 5 5 5 1 1 1<br>
><br>
><br>
> CELL_PARAMETERS {alat}<br>
><br>
> 0.807399649995d0 -0.590004919630d0 0.000000000000d0<br>
><br>
> 1.614799299990d0 1.180009839261d0 0.000000000000d0<br>
><br>
> -0.293063818044d0 0.000000000000d0 1.743801894963d0<br>
><br>
><br>
><br>
> *Please note that CuO is antiferromagnetic so it requires to have a<br>
> supercell twice as large as the unit cell.<br>
><br>
> My cell parameters are:<br>
> ?a=4.2949 Angstrom<br>
> ? b=4.0316 Angstrom<br>
> ?c=5.1650 Angstrom<br>
> ??= 89.744 degrees<br>
> And the other two angles, instead of being 90, are 89.947, 88.396.<br>
><br>
> I appreciate any comments or suggestions.<br>
><br>
><br>
><br>
> Best regards;<br>
><br>
><br>
> Mona Asadi Namin<br>
><br>
> Graduate student<br>
><br>
> Center for simulational physics<br>
><br>
> University of Georgia<br>
><br>
> --------------------------------------<br>
><br>
> Email:mona.a@uga.ed <mona.a@uga.edu>u <mona.a@uga.edu><br>
><br>
> Phone: +1-215-906-23-92<br>
><br>
><br>
> _______________________________________________<br>
> Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu/quantum-espresso">www.max-centre.eu/quantum-espresso</a>)<br>
> users mailing list users@lists.quantum-espresso.org<br>
> <a href="https://lists.quantum-espresso.org/mailman/listinfo/users">https://lists.quantum-espresso.org/mailman/listinfo/users</a><br>
<br>
<br>
<br>
--<br>
------------------------------------------------------------------------------------------------------------<br>
Yue-Wen FANG, PhD<br>
Tokyo Institute of Technology, Japan<br>
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