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<div style="font-size: 16px; font-family: Tahoma; color: rgb(0, 0, 0); font-weight: 400; font-style: normal;">Maybe it is not a good transferable one for your system.</div>
<div style="font-size: 16px; font-family: Tahoma; color: rgb(0, 0, 0); font-weight: 400; font-style: normal;">M. Payami</div>
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Thanks Lorenzo for the suggestion. I have tried with Ecut=120 Ry and Ecutrho=1200 Ry. I get a slightly better result (but c is still very bad):
<div>3.2168 x 3.2168 x 5.3095</div>
<div> </div>
<div>as compared with:</div>
<div>exp.: 3.2449 x 3.2449 x 4.9420 angström<br />
previous calc.: 3.2715 x 3.2715 x 5.4541 angström</div>
<div> </div>
<div> </div>
<div>Best,</div>
<div>
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<div>Le 6 déc. 2017 à 18:54, Lorenzo Paulatto <<a href="mailto:paulatz@gmail.com">paulatz@gmail.com</a>> a écrit :</div>
<blockquote type="cite">
<div dir="auto">Hello,
<div dir="auto">can you try with a much higher cutoff (100 Ry or more) and see if the lattice parameter improves? I've noticed that sometimes pslibrary pseudos are much a harder than they look, especially when converging stress </div>
<div dir="auto"> </div>
<div dir="auto">Cheers <br />
<div data-smartmail="gmail_signature" dir="auto">--<br />
Lorenzo Paulatto<br />
Written on a virtual keyboard with real fingers</div>
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<div class="gmail_extra">
<div class="gmail_quote">On Dec 6, 2017 18:32, "Pascal Boulet" <<a href="mailto:pascal.boulet@univ-amu.fr">pascal.boulet@univ-amu.fr</a>> wrote:
<blockquote class="quote" style="margin: 0px 0px 0px 0.8ex; border-left-width: 1px; border-left-color: rgb(204, 204, 204); border-left-style: solid; padding-left: 1ex; position: static; z-index: auto;">
<div style="word-wrap:break-word">Dear all,
<div> </div>
<div>We are working on some In-containing semiconductors M(1-x)In(x)L. M is supposed to be a smaller atom than In. We are facing the problem that when we vary x from 0 to 1 the cell parameters is decreasing instead of increasing. Although this may happen, it should not be the case here since ‘pure’ ML has a smaller cell parameter than ‘pure’ InL.</div>
<div> </div>
<div>We have run some calculations on crystal indium using the PSL library pseudo potentials (both PAW and USPP). one of the calculated cell parameters are miles away from the experimental ones:</div>
<div>exp.: 3.2449 x 3.2449 x 4.9420 angström</div>
<div>calc.: 3.2715 x 3.2715 x 5.4541 angström</div>
<div> </div>
<div>Does anyone have tested the In pseudo potentials of the PSL library or faced this problem with indium?</div>
<div> </div>
<div>Thank you for your help and time.</div>
<div> </div>
<div>Best regards</div>
<div> </div>
<div>PS1. here are some information from the input file:</div>
<div> </div>
<div> calculation = 'vc-relax’,</div>
<div>
<div> etot_conv_thr = 1d-7,</div>
<div> forc_conv_thr = 5d-5,</div>
</div>
<div>
<div> ibrav = 0,</div>
<div> nat = 2,</div>
<div> ntyp = 1,</div>
<div> ecutwfc = 45.d0,</div>
<div> ecutrho = 450.d0,</div>
</div>
<div> nbnd = 18</div>
<div>
<div>&ELECTRONS</div>
<div> conv_thr = 1d-8,</div>
</div>
<div>
<div>&CELL</div>
<div> press_conv_thr = 0.01d0,</div>
<div> cell_factor = 1.5,</div>
</div>
<div>
<div>ATOMIC_SPECIES</div>
<div>In 49.0 In.pbe-dn-kjpaw_psl.1.0.0.UPF</div>
<div>K_POINTS automatic</div>
<div>8 8 4 1 1 1</div>
</div>
<div>
<div>CELL_PARAMETERS angstroms</div>
<div>3.2449 0. 0.</div>
<div>0. 3.2449 0.</div>
<div>0. 0. 4.9420</div>
<div>ATOMIC_POSITIONS crystal</div>
<div> In 0.00000000 0.00000000 0.00000000</div>
<div> In 0.50000000 0.50000000 0.50000000</div>
</div>
<div> </div>
<div>PS2. And some from the output:</div>
<div> </div>
<div>
<div> bfgs converged in 18 scf cycles and 15 bfgs steps</div>
<div> (criteria: energy < 1.0E-07 Ry, force < 5.0E-05Ry/Bohr, cell < 1.0E-02kbar)</div>
</div>
<div>
<div>CELL_PARAMETERS (angstrom)</div>
<div> 3.271466870 0.000000000 0.000000000</div>
<div> 0.000000000 3.271466870 0.000000000</div>
<div> 0.000000000 0.000000000 5.454067219</div>
</div>
<div>! total energy = -821.46750731 Ry</div>
<div>total stress (Ry/bohr**3) (kbar) P= 0.30</div>
<div> </div>
<div>
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