<div dir="auto"><pre style="margin-top:0px;margin-bottom:0px;padding:12px;border:0px;line-height:1.30769;font-size:13px;vertical-align:baseline;width:auto;max-height:600px;border-radius:5px"><code style="margin:0px;padding:0px;border:0px;font-style:inherit;font-variant:inherit;font-weight:inherit;line-height:inherit;font-family:inherit;vertical-align:baseline;white-space:inherit">&control
calculation=<span style="margin:0px;padding:0px;border:0px;font-style:inherit;font-variant:inherit;font-weight:inherit;line-height:inherit;font-family:inherit;vertical-align:baseline">'relax'</span>
restart_mode=<span style="margin:0px;padding:0px;border:0px;font-style:inherit;font-variant:inherit;font-weight:inherit;line-height:inherit;font-family:inherit;vertical-align:baseline">'from_scratch'</span>,
pseudo_dir =<span style="margin:0px;padding:0px;border:0px;font-style:inherit;font-variant:inherit;font-weight:inherit;line-height:inherit;font-family:inherit;vertical-align:baseline">'.'</span>
outdir=<span style="margin:0px;padding:0px;border:0px;font-style:inherit;font-variant:inherit;font-weight:inherit;line-height:inherit;font-family:inherit;vertical-align:baseline">'./tmp/'</span>,
prefix=<span style="margin:0px;padding:0px;border:0px;font-style:inherit;font-variant:inherit;font-weight:inherit;line-height:inherit;font-family:inherit;vertical-align:baseline">'al'</span>
tprnfor = .<span style="margin:0px;padding:0px;border:0px;font-style:inherit;font-variant:inherit;font-weight:inherit;line-height:inherit;font-family:inherit;vertical-align:baseline">true</span>.
tstress = .<span style="margin:0px;padding:0px;border:0px;font-style:inherit;font-variant:inherit;font-weight:inherit;line-height:inherit;font-family:inherit;vertical-align:baseline">true</span>.
disk_io=<span style="margin:0px;padding:0px;border:0px;font-style:inherit;font-variant:inherit;font-weight:inherit;line-height:inherit;font-family:inherit;vertical-align:baseline">'none'</span>
/
&system
ibrav= <span style="margin:0px;padding:0px;border:0px;font-style:inherit;font-variant:inherit;font-weight:inherit;line-height:inherit;font-family:inherit;vertical-align:baseline">11</span>,A =<span style="margin:0px;padding:0px;border:0px;font-style:inherit;font-variant:inherit;font-weight:inherit;line-height:inherit;font-family:inherit;vertical-align:baseline">4.1715</span>,B=<span style="margin:0px;padding:0px;border:0px;font-style:inherit;font-variant:inherit;font-weight:inherit;line-height:inherit;font-family:inherit;vertical-align:baseline">3.9285</span>,C=<span style="margin:0px;padding:0px;border:0px;font-style:inherit;font-variant:inherit;font-weight:inherit;line-height:inherit;font-family:inherit;vertical-align:baseline">4.05</span>,nat= <span style="margin:0px;padding:0px;border:0px;font-style:inherit;font-variant:inherit;font-weight:inherit;line-height:inherit;font-family:inherit;vertical-align:baseline">1</span>, ntyp= <span style="margin:0px;padding:0px;border:0px;font-style:inherit;font-variant:inherit;font-weight:inherit;line-height:inherit;font-family:inherit;vertical-align:baseline">1</span>, ecutwfc =<span style="margin:0px;padding:0px;border:0px;font-style:inherit;font-variant:inherit;font-weight:inherit;line-height:inherit;font-family:inherit;vertical-align:baseline">60</span>,
occupations=<span style="margin:0px;padding:0px;border:0px;font-style:inherit;font-variant:inherit;font-weight:inherit;line-height:inherit;font-family:inherit;vertical-align:baseline">'smearing'</span>, smearing=<span style="margin:0px;padding:0px;border:0px;font-style:inherit;font-variant:inherit;font-weight:inherit;line-height:inherit;font-family:inherit;vertical-align:baseline">'mv'</span>, degauss=<span style="margin:0px;padding:0px;border:0px;font-style:inherit;font-variant:inherit;font-weight:inherit;line-height:inherit;font-family:inherit;vertical-align:baseline">0.02</span>
/
&electrons
diagonalization=<span style="margin:0px;padding:0px;border:0px;font-style:inherit;font-variant:inherit;font-weight:inherit;line-height:inherit;font-family:inherit;vertical-align:baseline">'cg'</span>
mixing_beta = <span style="margin:0px;padding:0px;border:0px;font-style:inherit;font-variant:inherit;font-weight:inherit;line-height:inherit;font-family:inherit;vertical-align:baseline">0.7</span>
/
&ions
ion_dynamics=<span style="margin:0px;padding:0px;border:0px;font-style:inherit;font-variant:inherit;font-weight:inherit;line-height:inherit;font-family:inherit;vertical-align:baseline">'bfgs'</span>
/
ATOMIC_SPECIES
Al <span style="margin:0px;padding:0px;border:0px;font-style:inherit;font-variant:inherit;font-weight:inherit;line-height:inherit;font-family:inherit;vertical-align:baseline">26.98</span> Al.pbe-n-kjpaw_psl<span style="margin:0px;padding:0px;border:0px;font-style:inherit;font-variant:inherit;font-weight:inherit;line-height:inherit;font-family:inherit;vertical-align:baseline">.1</span><span style="margin:0px;padding:0px;border:0px;font-style:inherit;font-variant:inherit;font-weight:inherit;line-height:inherit;font-family:inherit;vertical-align:baseline">.0</span><span style="margin:0px;padding:0px;border:0px;font-style:inherit;font-variant:inherit;font-weight:inherit;line-height:inherit;font-family:inherit;vertical-align:baseline">.0</span>.UPF
ATOMIC_POSITIONS alat
Al <span style="margin:0px;padding:0px;border:0px;font-style:inherit;font-variant:inherit;font-weight:inherit;line-height:inherit;font-family:inherit;vertical-align:baseline">0.00</span> <span style="margin:0px;padding:0px;border:0px;font-style:inherit;font-variant:inherit;font-weight:inherit;line-height:inherit;font-family:inherit;vertical-align:baseline">0.00</span> <span style="margin:0px;padding:0px;border:0px;font-style:inherit;font-variant:inherit;font-weight:inherit;line-height:inherit;font-family:inherit;vertical-align:baseline">0.00</span>
K_POINTS automatic
<span style="margin:0px;padding:0px;border:0px;font-style:inherit;font-variant:inherit;font-weight:inherit;line-height:inherit;font-family:inherit;vertical-align:baseline">15</span> <span style="margin:0px;padding:0px;border:0px;font-style:inherit;font-variant:inherit;font-weight:inherit;line-height:inherit;font-family:inherit;vertical-align:baseline">15</span> <span style="margin:0px;padding:0px;border:0px;font-style:inherit;font-variant:inherit;font-weight:inherit;line-height:inherit;font-family:inherit;vertical-align:baseline">15</span> <span style="margin:0px;padding:0px;border:0px;font-style:inherit;font-variant:inherit;font-weight:inherit;line-height:inherit;font-family:inherit;vertical-align:baseline">0</span> <span style="margin:0px;padding:0px;border:0px;font-style:inherit;font-variant:inherit;font-weight:inherit;line-height:inherit;font-family:inherit;vertical-align:baseline">0</span> <span style="margin:0px;padding:0px;border:0px;font-style:inherit;font-variant:inherit;font-weight:inherit;line-height:inherit;font-family:inherit;vertical-align:baseline">0</span></code></pre><pre style="margin-top:0px;margin-bottom:0px;padding:12px;border:0px;line-height:1.30769;font-size:13px;vertical-align:baseline;width:auto;max-height:600px;border-radius:5px"><code style="margin:0px;padding:0px;border:0px;font-style:inherit;font-variant:inherit;font-weight:inherit;line-height:inherit;font-family:inherit;vertical-align:baseline;white-space:inherit"><span style="margin:0px;padding:0px;border:0px;font-style:inherit;font-variant:inherit;font-weight:inherit;line-height:inherit;font-family:inherit;vertical-align:baseline"><br></span></code></pre><pre style="margin-top:0px;margin-bottom:0px;padding:12px;border:0px;line-height:1.30769;font-size:13px;vertical-align:baseline;width:auto;max-height:600px;border-radius:5px">This is primitive face centred orthorhombic cell with 8 point symmetry</pre><pre style="margin-top:0px;margin-bottom:0px;padding:12px;border:0px;line-height:1.30769;font-size:13px;vertical-align:baseline;width:auto;max-height:600px;border-radius:5px"><br></pre></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Fri, 5 Nov, 2021, 10:39 pm Paolo Giannozzi, <<a href="mailto:p.giannozzi@gmail.com">p.giannozzi@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Please provide the primitive cell with ibrav=11 as well<div><br></div><div>Paolo</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Fri, Nov 5, 2021 at 8:23 AM pranav kumar <<a href="mailto:prnvkmr4@gmail.com" target="_blank" rel="noreferrer">prnvkmr4@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><div>I am doing test run with face centred orthorhombic structure, I
took 4 atom conventional cell. QE code should have detected 8 symmetric
operations, while it is showing only 2 . Here is my input file</div><div><pre><code>&control
calculation=<span>'relax'</span>
restart_mode=<span>'from_scratch'</span>,
pseudo_dir =<span>'.'</span>
outdir=<span>'./tmp/'</span>,
prefix=<span>'al'</span>
tprnfor = .<span>true</span>.
tstress = .<span>true</span>.
disk_io=<span>'none'</span>
/
&system
ibrav= 0,A =4.05, nat= 4, ntyp= 1, ecutwfc =60,
occupations=<span>'smearing'</span>, smearing=<span>'mv'</span>, degauss=0.02
/
&electrons
diagonalization=<span>'cg'</span>
mixing_beta = 0.7
/
&ions
ion_dynamics=<span>'bfgs'</span>
/
CELL_PARAMETERS alat
1.03 0 0
0 0.97 0
0 0 1
ATOMIC_SPECIES
Al 26.98 Al.pbe-n-kjpaw_psl.1.0.0.UPF
ATOMIC_POSITIONS alat
Al 0.00 0.00 0.00
Al 0.50 0.50 0.00
Al 0.50 0.00 0.50
Al 0.00 0.50 0.50
K_POINTS automatic
15 15 15 0 0 0</code></pre></div><br clear="all"><div>whereas primitive cell with ibrav=11 is detecting correct symmetry. Kindly provide highlights on this issue.<font color="#888888"><br></font></div><br>-- <br><div dir="ltr"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><img src="https://docs.google.com/uc?export=download&id=1_INvSQIZtuw14diRdyuYvVEW7oN_w5Q1&revid=0B8Mrh5Yn7c7Na1pqWndGNzJPT0xEa2pVbkcxK1krVDBMZUhnPQ" width="200" height="75"><br></div><div dir="ltr">PRANAV KUMAR</div><div dir="ltr"> Research Scholar<br><div>IIT MADRAS (AM18D011)</div><br></div></div></div></div></div></div></div>
_______________________________________________<br>
Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu" rel="noreferrer noreferrer" target="_blank">www.max-centre.eu</a>)<br>
users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank" rel="noreferrer">users@lists.quantum-espresso.org</a><br>
<a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a></blockquote></div><br clear="all"><div><br></div>-- <br><div dir="ltr"><div dir="ltr"><div><div dir="ltr"><div>Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>Univ. Udine, via delle Scienze 206, 33100 Udine, Italy<br>Phone +39-0432-558216, fax +39-0432-558222<br><br></div></div></div></div></div>
_______________________________________________<br>
Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu" rel="noreferrer noreferrer" target="_blank">www.max-centre.eu</a>)<br>
users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank" rel="noreferrer">users@lists.quantum-espresso.org</a><br>
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