<html><head></head><body><div class="ydpe009ab30yahoo-style-wrap" style="font-family: Helvetica Neue, Helvetica, Arial, sans-serif; font-size: 13px;"><div><div>Hi</div><div>I think it is good enough with nearly 1% error.<br></div><div><br></div><div class="ydpe009ab30signature">Regards<br> <br> David</div></div>
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On Tuesday, December 25, 2018, 7:06:01 AM GMT+3:30, Gui Wei <201707021019@cqu.edu.cn> wrote:
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<div><div id="ydp521e1cd5yiv5075222034"><div><font face="Times New Roman">Hi,</font></div><div><font face="Times New Roman"><span style="white-space: pre-wrap;"> </span>When optimizing the lattice constant of bcc Fe,the result is a=2.830A， which is in disagreement with experimentally derived structural parameter a=2.863A.Could someone give me some advice?</font></div><div><font face="Times New Roman"><br></font></div><div><font face="Times New Roman">&CONTROL</font></div><div><font face="Times New Roman"> calculation = 'vc-relax'</font></div><div><font face="Times New Roman"> prefix='Fe1',</font></div><div><font face="Times New Roman"> pseudo_dir = '/public/home/duan1/gw2/pseudo/',</font></div><div><font face="Times New Roman"> outdir='/public/home/duan1/gw2/tempdir/'</font></div><div><font face="Times New Roman"> tprnfor = .true.</font></div><div><font face="Times New Roman"> tstress = .true.</font></div><div><font face="Times New Roman">/</font></div><div><font face="Times New Roman">&SYSTEM</font></div><div><font face="Times New Roman"> ibrav= 1, </font></div><div><font face="Times New Roman"> A=2.8664</font></div><div><font face="Times New Roman"> nat= 2 </font></div><div><font face="Times New Roman"> ntyp= 1</font></div><div><font face="Times New Roman"> occupations='smearing',</font></div><div><font face="Times New Roman"> smearing='mp',</font></div><div><font face="Times New Roman"> degauss=0.02,</font></div><div><font face="Times New Roman"> ecutwfc =37</font></div><div><font face="Times New Roman"> ecutrho =240</font></div><div><font face="Times New Roman"> nspin = 2</font></div><div><font face="Times New Roman"> starting_magnetization(1) = 0.4</font></div><div><font face="Times New Roman">/</font></div><div><font face="Times New Roman">&ELECTRONS</font></div><div><font face="Times New Roman"> conv_thr = 1.0d-8</font></div><div><font face="Times New Roman"> mixing_beta = 0.7</font></div><div><font face="Times New Roman">/</font></div><div><font face="Times New Roman">&IONS</font></div><div><font face="Times New Roman"> ion_dynamics = 'bfgs'</font></div><div><font face="Times New Roman">/</font></div><div><font face="Times New Roman">&CELL</font></div><div><font face="Times New Roman"> cell_dynamics = 'bfgs' </font></div><div><font face="Times New Roman">/ </font></div><div><font face="Times New Roman">ATOMIC_SPECIES</font></div><div><font face="Times New Roman">Fe 55.847 Fe.pbe-n-kjpaw_psl.0.2.4.UPF</font></div><div><font face="Times New Roman">ATOMIC_POSITIONS crystal</font></div><div><font face="Times New Roman"> Fe 0.0000000000000000 0.0000000000000000 0.0000000000000000</font></div><div><font face="Times New Roman"> Fe 0.5000000000000001 0.5000000000000001 0.5000000000000001</font></div><div><font face="Times New Roman">K_POINTS automatic</font></div><div><font face="Times New Roman">8 8 8 0 0 0</font></div><div><br></div><div><font face="Times New Roman">The result:</font></div><div><font face="Times New Roman"><div> CELL_PARAMETERS (alat= 5.41671099)</div></font><div><font face="Times New Roman"> 0.987418499 0.000000000 0.000000000</font></div><div><font face="Times New Roman"> 0.000000000 0.987418499 0.000000000</font></div><div><font face="Times New Roman"> 0.000000000 0.000000000 0.987418499</font></div></div><div><br></div><div><font face="Times New Roman"><br></font></div><div><font face="Times New Roman"><br></font></div><div><div><font size="3" face="Times New Roman">Gui Wei</font></div><div><font size="3" face="Times New Roman">School of Mechanical Engineering，Chongqing University, China</font></div></div><div><br></div></div>_______________________________________________<br>users mailing list<br><a href="mailto:users@lists.quantum-espresso.org" rel="nofollow" target="_blank">users@lists.quantum-espresso.org</a><br><a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="nofollow" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a></div>
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