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Dear QE developers,
<p><br>
</p>
<p>I am running the following input file and the resulting output has changed the non equivalent scaled atomic coordinates (see highlighted in yellow). I compared with space group 224 with ibrav=1 and these scaled coordinates do match. Is there a reason for
this particular behavior ? <br>
</p>
<p><br>
</p>
<p>Please find attached an input file to reproduce this behavior.<br>
</p>
<p><br>
</p>
<p>Cheers,</p>
<p><br>
</p>
<p>Felix Musil<br>
</p>
<p><br>
</p>
<p>QE INPUT:</p>
<p><br>
</p>
<p>&CONTROL<br>
calculation = "scf"<br>
outdir = "./out/"<br>
prefix = "qe"<br>
pseudo_dir = "/scratch/musil/run_qe/pseudo/SSSP_acc_PBE/"<br>
restart_mode = "from_scratch"<br>
verbosity = "high"<br>
wf_collect = .false.<br>
/<br>
&SYSTEM<br>
ecutrho = 40.00000<br>
ecutwfc = 10.00000<br>
ibrav = 2<br>
nat = 1<br>
nbnd = 57<br>
ntyp = 1<br>
occupations = "smearing"<br>
smearing = "cold"<br>
degauss = 0.010000<br>
space_group = 202<br>
A = 11.740480817708141<br>
/<br>
&ELECTRONS<br>
conv_thr = 0.10000000<br>
/<br>
ATOMIC_SPECIES<br>
Si 28.0855 Si.pbe-n-rrkjus_psl.1.0.0.UPF<br>
ATOMIC_POSITIONS crystal_sg<br>
Si <span style="background-color:rgb(255,255,0)">0.80567873 0.49498614 0.00500792</span></p>
<p><br>
</p>
<p>QE OUTPUT:</p>
<p><br>
</p>
<p> Program PWSCF v.6.1 (svn rev. 13369) starts on 15Sep2017 at 18:33: 4<br>
<br>
This program is part of the open-source Quantum ESPRESSO suite<br>
for quantum simulation of materials; please cite<br>
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);<br>
URL http://www.quantum-espresso.org",<br>
in publications or presentations arising from this work. More details at<br>
http://www.quantum-espresso.org/quote<br>
<br>
Parallel version (MPI), running on 8 processors<br>
R & G space division: proc/nbgrp/npool/nimage = 8<br>
Reading input from /scratch/musil/data/check_input_errors/sg_202-f_0-0/qe.in<br>
.</p>
<p>.</p>
<p>.</p>
<p><br>
</p>
<p> celldm(1)= 22.186293 celldm(2)= 0.000000 celldm(3)= 0.000000<br>
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000<br>
<br>
crystal axes: (cart. coord. in units of alat)<br>
a(1) = ( -0.500000 0.000000 0.500000 )<br>
a(2) = ( 0.000000 0.500000 0.500000 )<br>
a(3) = ( -0.500000 0.500000 0.000000 )<br>
<br>
</p>
<p>.</p>
<p>.</p>
<p>.</p>
<p><br>
</p>
<p> Crystallographic axes<br>
<br>
site n. atom positions (cryst. coord.)<br>
1 Si tau( 1) = ( <span style="background-color:rgb(255,255,0)">
0.7043430 0.3056728 0.6842995</span> )<br>
2 Si tau( 2) = ( 0.3056728 0.7043430 0.3056847 )<br>
3 Si tau( 3) = ( 0.3056847 0.6842995 0.3056728 )<br>
4 Si tau( 4) = ( 0.6842995 0.3056847 0.7043430 )<br>
5 Si tau( 5) = ( 0.6842995 0.3056728 0.3056847 )<br>
6 Si tau( 6) = ( 0.3056847 0.7043431 0.6842995 )<br>
7 Si tau( 7) = ( 0.3056728 0.6842995 0.7043431 )<br>
8 Si tau( 8) = ( 0.7043431 0.3056847 0.3056728 )<br>
9 Si tau( 9) = ( 0.3056847 0.3056728 0.7043430 )<br>
10 Si tau( 10) = ( 0.6842995 0.7043430 0.3056728 )<br>
11 Si tau( 11) = ( 0.7043430 0.6842995 0.3056847 )<br>
12 Si tau( 12) = ( 0.3056728 0.3056847 0.6842995 )<br>
13 Si tau( 13) = ( 0.2956570 0.6943272 0.3157005 )<br>
14 Si tau( 14) = ( 0.6943272 0.2956570 0.6943153 )<br>
15 Si tau( 15) = ( 0.6943153 0.3157005 0.6943272 )<br>
16 Si tau( 16) = ( 0.3157005 0.6943153 0.2956570 )<br>
17 Si tau( 17) = ( 0.3157005 0.6943272 0.6943153 )<br>
18 Si tau( 18) = ( 0.6943153 0.2956569 0.3157005 )<br>
19 Si tau( 19) = ( 0.6943272 0.3157005 0.2956569 )<br>
20 Si tau( 20) = ( 0.2956569 0.6943153 0.6943272 )<br>
21 Si tau( 21) = ( 0.6943153 0.6943272 0.2956570 )<br>
22 Si tau( 22) = ( 0.3157005 0.2956570 0.6943272 )<br>
23 Si tau( 23) = ( 0.2956570 0.3157005 0.6943153 )<br>
24 Si tau( 24) = ( 0.6943272 0.6943153 0.3157005 )<br>
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<font size="3" color="black"><span dir="ltr" style="font-size:12pt; background-color:white"><font size="1"><span style="font-size:13.32px">F</span></font></span></font><font size="3" color="black"><span dir="ltr" style="font-size:12pt; background-color:white"><font size="1"><span style="font-size:13.32px">élix
Musil </span></font><br>
<font size="1"><span style="font-size:13.32px">Doctoral Assistant - Ph.D Student</span></font><br>
<br>
<font size="1"><span style="font-size:13.32px">EPFL STI IMX COSMO</span></font><br>
<font size="1"><span style="font-size:13.32px">LABORATORY OF COMPUTATIONAL SCIENCE AND MODELLING</span></font><br>
<font size="1"><span style="font-size:13.32px">Institute of Materials Science and Engineering</span></font><br>
<font size="1"><span style="font-size:13.32px">MXG 319</span></font><br>
<font size="1"><span style="font-size:13.32px">Station 12</span></font><br>
<font size="1"><span style="font-size:13.32px">CH-1015 Lausanne</span></font><br>
<font size="1"><span style="font-size:13.32px">Switzerland</span></font><br>
<br>
<font size="1"><span style="font-size:13.32px">E-mail: felix.musil@epfl.ch</span></font><br>
<font size="1"><span style="font-size:13.32px">http://cosmo.epfl.ch/</span></font></span></font></div>
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