<div dir="auto"><div>I think that stress is not computed when using spin orbit coupling with PAW datasets, it shouldn be stated in output anyway, I recommend you check.</div><div dir="auto"><br></div><div dir="auto">Regards<br><br><div data-smartmail="gmail_signature" dir="auto">-- <br>Lorenzo Paulatto</div><br><div class="gmail_quote" dir="auto"><div dir="ltr" class="gmail_attr">On Tue, 24 Dec 2019, 03:51 Jibiao Li, <<a href="mailto:jibiaoli@foxmail.com">jibiaoli@foxmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div>Dear QE community,</div><div><br></div><div>I am performing vc-relax calculations using QE-6.4.1. However, it seems that vc-relax does not take effect at all; the unit cell is frozen at the size of beginning. Please help me.</div><div> </div><div>OUTPUT:</div><div>CELL_PARAMETERS angstrom <br> 8.525783444 0.000815216 0.000018329 <br> -4.262185569 7.385829154 -0.001218091 <br> 0.000043425 -0.005001079 21.778300000 </div><div>INPUT:</div><div>CELL_PARAMETERS angstrom <br> 8.525783444 0.000815216 0.000018329 <br> -4.262185569 7.385829154 -0.001218091 <br> 0.000043425 -0.005001079 21.778300000 </div><div> </div><div><br></div><div>&CONTROL<br> calculation = 'vc-relax' ,<br> restart_mode = 'from_scratch' ,<br> outdir = './' ,<br> pseudo_dir = '/home/pc/pseudo/' ,<br> prefix = 'bulk' ,<br> nstep = 299 ,<br> /<br> &SYSTEM<br> ibrav = 0,<br> nat = 48,<br> ntyp = 2,<br> ecutwfc = 49 ,<br> ecutrho = 591 ,<br> occupations = 'smearing' ,<br> degauss = 0.02D0 ,<br> smearing = 'gaussian' ,<br> noncolin = .true. ,<br> lspinorb = .true. ,<br> vdw_corr = 'grimme-d2' ,<br> /<br> &ELECTRONS<br> electron_maxstep = 299,<br> mixing_beta = 0.2D0 ,<br> diagonalization = 'david' ,<br> /<br> &IONS<br> ion_dynamics = 'bfgs' ,<br> /<br> &CELL<br> cell_dynamics = 'bfgs' ,<br> /<br>CELL_PARAMETERS angstrom <br> 8.525783444 0.000815216 0.000018329 <br> -4.262185569 7.385829154 -0.001218091 <br> 0.000043425 -0.005001079 21.778300000 <br>ATOMIC_SPECIES<br> Ge 72.59000 Ge.rel-pbe-n-kjpaw_psl.1.0.0.UPF <br> Te 127.60000 Te.rel-pbe-n-kjpaw_psl.1.0.0.UPF <br>ATOMIC_POSITIONS angstrom <br> Ge 0.000000000 -0.000000000 19.963441273 <br> Ge -2.115262828 3.663742689 19.963441273 <br> Ge 4.230525655 -0.000000000 19.963441273 <br> Ge 2.115262828 3.663742689 19.963441273 <br> Te 2.115262828 1.221247563 18.148582975 <br> Te 0.000000000 4.884990252 18.148582975 <br> Te 6.345788483 1.221247563 18.148582975 <br> Te 4.230525655 4.884990252 18.148582975 <br> Ge 0.000000000 2.442495126 16.333724678 <br> Ge -2.115262828 6.106237815 16.333724678 <br> Ge 4.230525655 2.442495126 16.333724678 <br> Ge 2.115262828 6.106237815 16.333724678 <br> Te 0.000000000 0.000000000 14.518866380 <br> Te -2.115262828 3.663742689 14.518866380 <br> Te 4.230525655 0.000000000 14.518866380 <br> Te 2.115262828 3.663742689 14.518866380 <br> Ge 2.115262828 1.221247563 12.704008083 <br> Ge 0.000000000 4.884990252 12.704008083 <br> Ge 6.345788483 1.221247563 12.704008083 <br> Ge 4.230525655 4.884990252 12.704008083 <br> Te 0.000000000 2.442495126 10.889149785 <br> Te -2.115262828 6.106237815 10.889149785 <br> Te 4.230525655 2.442495126 10.889149785 <br> Te 2.115262828 6.106237815 10.889149785 <br> Ge 0.000000000 0.000000000 9.074291488 <br> Ge -2.115262828 3.663742689 9.074291488 <br> Ge 4.230525655 0.000000000 9.074291488 <br> Ge 2.115262828 3.663742689 9.074291488 <br> Te 2.115262828 1.221247563 7.259433190 <br> Te 0.000000000 4.884990252 7.259433190 <br> Te 6.345788483 1.221247563 7.259433190 <br> Te 4.230525655 4.884990252 7.259433190 <br> Ge 0.000000000 2.442495126 5.444574893 <br> Ge -2.115262828 6.106237815 5.444574893 <br> Ge 4.230525655 2.442495126 5.444574893 <br> Ge 2.115262828 6.106237815 5.444574893 <br> Te 0.000000000 0.000000000 3.629716595 <br> Te -2.115262828 3.663742689 3.629716595 <br> Te 4.230525655 0.000000000 3.629716595 <br> Te 2.115262828 3.663742689 3.629716595 <br> Ge 2.115262828 1.221247563 1.814858298 <br> Ge -0.000000000 4.884990252 1.814858298 <br> Ge 6.345788483 1.221247563 1.814858298 <br> Ge 4.230525655 4.884990252 1.814858298 <br> Te 0.000000000 2.442495126 0.000000000 <br> Te -2.115262828 6.106237815 0.000000000 <br> Te 4.230525655 2.442495126 0.000000000 <br> Te 2.115262828 6.106237815 0.000000000 <br>K_POINTS automatic <br> 4 4 1 0 0 0 </div><div><br></div><div><br></div><div><hr align="left" style="margin:0 0 10px 0;border:0;border-bottom:1px solid #e4e5e6;height:0;line-height:0;font-size:0;padding:20px 0 0 0;width:50px"></div><div><div style="font-size:14px;font-family:Verdana;color:#000"><div><i><font color="#0000ff" face="Times New Roman" size="2"><b>Dr. Jibiao Li, </b></font></i></div><div><i><font color="#0000ff" face="Times New Roman" size="2"><b>Department of Material Science and Engineering</b></font></i></div><div><i><font color="#0000ff" face="Times New Roman" size="2"><b>Yangtze Normal University</b></font></i></div><div><i><font face="Times New Roman"><font size="2"><font color="#0000ff"><b><span style="text-align:left;text-transform:none;line-height:21px;text-indent:0px;letter-spacing:normal;font-variant:normal;text-decoration:none;word-spacing:0px;display:inline!important;white-space:normal;float:none;background-color:transparent">Juxian Dadao 16#,</span> Fuling, Chongqing, China</b></font></font></font></i></div><div><i><font color="#0000ff" face="Times New Roman" size="2"><b>Email: <a href="mailto:jibiaoli@yznu.edu.cn" target="_blank" rel="noreferrer">jibiaoli@yznu.edu.cn</a>, <a href="mailto:jibiaoli@foxmail.com" target="_blank" rel="noreferrer">jibiaoli@foxmail.com</a>, <a href="mailto:jibiao.li@hotmail.com" target="_blank" rel="noreferrer">jibiao.li@hotmail.com</a></b></font></i></div><div><i><font color="#0000ff" face="Times New Roman" size="2"><b>Homepage: <a href="https://www.researchgate.net/profile/Jibiao_Li" target="_blank" rel="noreferrer">https://www.researchgate.net/profile/Jibiao_Li</a></b></font></i></div>
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