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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="LPlnk466677">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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/</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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/</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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&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">â= </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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