<html><head><style id="axi-htmleditor-style" type="text/css">p { margin: 0px; }</style></head><body dir="" style="font-size: 10pt; font-family: "Source Sans Pro", sans-serif; background-image: none; background-repeat: repeat; background-attachment: fixed;">Hi,<div>What a bout the Cell Parameters?</div><div>Regards</div><div>Fariba</div><div>IASBS</div><div><!--axi-signature_placeholder--><br>On Sat, 22/09/2018 10:35 AM, Mohammad Alidoosti <m.alidoosti@gmail.com> wrote:<br><blockquote style="margin-left: 10px; padding-left: 10px; border-left: 1px solid #ccc;"><div dir="ltr">Dear all<br clear="all"><div><p class="MsoNormal" dir="LTR" style="margin:0cm 0cm 8pt;direction:ltr;unicode-bidi:embed;line-height:15.6933px;font-size:11pt;font-family:Calibri,sans-serif"><br></p><p class="MsoNormal" dir="LTR" style="margin:0cm 0cm 8pt;direction:ltr;unicode-bidi:embed;line-height:15.6933px;font-size:11pt;font-family:Calibri,sans-serif">I am doing the SCF calculations of hexagonal InSe using QE 6.2.1, which consist of four atoms (2In+2Se). When I changed the order of introducing atoms in the atomic position block in my input file, <span style="font-size:11pt">I saw that the number of selected k-points in the output changed from 52 to 14. That is, the code can find </span>the symmetry<span style="font-size:11pt"> group in one case but no </span>symmetry<span style="font-size:11pt"> in the </span>other case<span style="font-size:11pt">. Is it important the order of introducing atoms!!!!!</span><span style="font-size:11pt"> while I have done the same calculations for both of them. It should be noted that I got the same problem in other versions of QE such as 5.4 and 6.3. </span><span style="font-size:11pt">In the following, you can find the input files.</span></p><p class="MsoNormal" style="margin:0cm 0cm 8pt;unicode-bidi:embed;line-height:15.6933px;font-size:11pt;font-family:Calibri,sans-serif"><span style="font-size:11pt">The first case :</span></p><div><div>&control</div><div> calculation="scf"</div><div> restart_mode="from_scratch",</div><div> prefix='Inse',</div><div> pseudo_dir = '/home/pseudo',</div><div> outdir='./tmp'</div><div> /</div><div> &system</div><div> ibrav= 0, nat= 4, ntyp= 2,</div><div> ecutwfc =80,</div><div> /</div><div> &electrons</div><div> conv_thr = 1.0d-6 </div><div> mixing_beta = 0.6</div><div>/</div><div>ATOMIC_SPECIES</div><div>In 114.818 In.pbe-hgh.UPF </div><div>Se 78.96 Se.pbe-hgh.UPF</div><div>ATOMIC_POSITIONS (crystal)</div><div> Se 0.33332800000000 0.66666100000000 0.06148300000000 </div><div> Se 0.33332800000000 0.66666100000000 0.27424600000000 </div><div> In 0.66666200000000 0.33332900000000 0.11202500000000 </div><div> In 0.66666200000000 0.33332900000000 0.22371100000000 </div><div>CELL_PARAMETERS (angstrom)</div><div> 2.04502258622038 -3.54208302195961 0.00000000000000</div><div> 2.04502258622038 3.54208302195961 0.00000000000000</div><div> 0.00000000000000 0.00000000000000 25.00000000076542</div><div>K_POINTS {automatic} </div><div> 10 10 1 0 0 0</div></div><div><br></div><div>###############################################</div><div><br></div><div>In the second case, ATOMIC_POSITIONS<font face="Calibri, sans-serif"><span style="font-size:14.6667px"> </span></font>should be changed to :</div><div><div>ATOMIC_POSITIONS (crystal)</div><div> In 0.66666200000000 0.33332900000000 0.11202500000000 </div><div> In 0.66666200000000 0.33332900000000 0.22371100000000 </div><div> Se 0.33332800000000 0.66666100000000 0.06148300000000 </div><div> Se 0.33332800000000 0.66666100000000 0.27424600000000 </div></div><div><br></div><div><br></div><div><div>Thanks in advance.</div></div></div>-- <br><div dir="ltr" class="m_-8279883946524581194m_-2860797408242789200m_-8911933105770343208gmail_signature" data="data" smartmail="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div style="margin-bottom:0px;margin-left:0px;padding-bottom:5px"><div><div dir="ltr"><div><div dir="ltr"><font><span style="font-family:arial,helvetica,sans-serif"><font color="#888888" style="font-size:12.8px">Institute for Research in Fundamental Sciences (IPM)</font><br><font color="#888888" style="font-size:12.8px">School of Nano-Science</font><br><font color="#888888" style="font-size:12.8px">Shahid Farbin Alley</font><br><font color="#888888" style="font-size:12.8px">Shahid Lavasani st</font></span></font></div><div dir="ltr"><font><span style="font-family:arial,helvetica,sans-serif"><font color="#888888">P.Code: 19538-33511</font></span></font></div><div dir="ltr"><font><span style="font-size:12.8px;color:rgb(136,136,136);font-family:arial,helvetica,sans-serif">Tehran, Iran</span><span style="font-family:arial,helvetica,sans-serif"><font color="#888888"><br></font></span></font></div><div dir="ltr"><font><span style="font-family:arial,helvetica,sans-serif"><font color="#888888" style="font-size:12.8px">Tel: </font><font size="2" color="#999999">+98 21 2310 -3070</font><br></span></font></div><div style="font-size:12.8px;color:rgb(136,136,136)"><font color="#888888"><span style="font-family:arial,helvetica,sans-serif"><br></span></font></div></div></div><div style="font-size:12.8px"></div></div></div><div style="font-size:12.8px"></div></div></div></div></div></div></div></div></div></div></div></div></div></div>
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