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Hi,
<div class="">I think both values are correct, depending on which units one is referring to.</div>
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</div>
<div class="">X is (1/2,/1/2,0) (and equivalent) in *scaled* coordinates in the *primitive* cell,</div>
<div class="">But is along {1,0,0} when expressed in cartesian coordinates, or w.r.t. the *conventional* cell.</div>
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</div>
<div class="">The value printed by bands.x is consistent with the units/choices of the code.</div>
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</div>
<div class="">Best,</div>
<div class=""><br class="">
</div>
<div class="">Giovanni</div>
<div class=""><br class="">
</div>
<div class="">P.S.: You can see an interactive 3D visualisation of the BZ at <a href="http://materialscloud.org/tools/seekpath" class="">http://materialscloud.org/tools/seekpath</a></div>
<div class="">(Choose the example "cF2 [with inversion]” for this specific case).</div>
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-- <br class="">
Giovanni Pizzi<br class="">
Theory and Simulation of Materials and MARVEL, EPFL<br class="">
<a href="http://people.epfl.ch/giovanni.pizzi" class="">http://people.epfl.ch/giovanni.pizzi</a><br class="">
http://nccr-marvel.ch/en/people/profile/giovanni-pizzi</div>
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<blockquote type="cite" class="">
<div class="">On 13 Apr 2017, at 10:41, Paolo Giannozzi <<a href="mailto:p.giannozzi@gmail.com" class="">p.giannozzi@gmail.com</a>> wrote:</div>
<br class="Apple-interchange-newline">
<div class=""><span style="font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px; float: none; display: inline !important;" class="">On
Thu, Apr 13, 2017 at 3:11 AM, balabi <</span><a href="mailto:balabi@qq.com" style="font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px;" class="">balabi@qq.com</a><span style="font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px; float: none; display: inline !important;" class="">>
wrote:</span><br style="font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class="">
<br style="font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class="">
<blockquote type="cite" style="font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px;" class="">
I am using QE6.1. I found the high symmetry point in the output of bands.x<br class="">
is not right.<br class="">
</blockquote>
<br style="font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class="">
<span style="font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px; float: none; display: inline !important;" class="">sure?
your system has a FCC lattice (ibrav=2). Find a picture of the</span><br style="font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class="">
<span style="font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px; float: none; display: inline !important;" class="">Brillouin
Zone and of high-symmetry points, for instance this one:</span><br style="font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class="">
<a href="http://www.iue.tuwien.ac.at/phd/dhar/node18.html" style="font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px;" class="">http://www.iue.tuwien.ac.at/phd/dhar/node18.html</a><br style="font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class="">
<span style="font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px; float: none; display: inline !important;" class="">Where
do you see that X is (1/2, 1/2, 0) ?</span><br style="font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class="">
<br style="font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class="">
<span style="font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px; float: none; display: inline !important;" class="">Paolo</span><br style="font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class="">
<br style="font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class="">
<blockquote type="cite" style="font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px;" class="">
Take copper as an example, set k path as below in bands calcuation<br class="">
<br class="">
K_POINTS tpiba_b<br class="">
2<br class="">
gG 20<br class="">
X 1<br class="">
<br class="">
a possible X coordinate should be "0.5 0.5 0". However, the output of<br class="">
bands.x is<br class="">
<br class="">
high-symmetry point: 0.0000 0.0000 0.0000 x coordinate 0.0000<br class="">
high-symmetry point: 0.0000 1.0000 0.0000 x coordinate 1.0000<br class="">
<br class="">
"0 1 0" is definitely not right for X point.<br class="">
<br class="">
The reason I want to use high symmetry point information is that I want to<br class="">
write an automatic k path transformation tool from PW to wannier90 input win<br class="">
file.<br class="">
<br class="">
below are input files for test<br class="">
---------------------------------------<br class="">
copper.scf.in<br class="">
----------------------------------<br class="">
&control<br class="">
calculation='scf'<br class="">
restart_mode='from_scratch',<br class="">
pseudo_dir = '/mnt/e/DFT_code/QE/pseudo',<br class="">
outdir='./'<br class="">
prefix='cu'<br class="">
/<br class="">
&system<br class="">
ibrav = 2, celldm(1) =6.822, nat= 1, ntyp= 1,<br class="">
ecutwfc = 30.0<br class="">
occupations='smearing', smearing='cold', degauss=0.02<br class="">
/<br class="">
&electrons<br class="">
/<br class="">
ATOMIC_SPECIES<br class="">
Cu 63.546 Cu.pz-n-van_ak.UPF<br class="">
ATOMIC_POSITIONS<br class="">
Cu 0.0 0.0 0.0<br class="">
K_POINTS (automatic)<br class="">
8 8 8 0 0 0<br class="">
----------------------------------------------<br class="">
copper.bands.in<br class="">
-------------------------------------------<br class="">
&control<br class="">
calculation='bands'<br class="">
restart_mode='from_scratch',<br class="">
pseudo_dir = '/mnt/e/DFT_code/QE/pseudo',<br class="">
outdir='./'<br class="">
prefix='cu'<br class="">
/<br class="">
&system<br class="">
ibrav = 2, celldm(1) =6.822, nat= 1, ntyp= 1,<br class="">
ecutwfc = 30.0<br class="">
occupations='smearing', smearing='cold', degauss=0.02<br class="">
nbnd=12<br class="">
/<br class="">
&electrons<br class="">
/<br class="">
ATOMIC_SPECIES<br class="">
Cu 55.85 Cu.pz-n-van_ak.UPF<br class="">
ATOMIC_POSITIONS<br class="">
Cu 0.0 0.0 0.0<br class="">
K_POINTS tpiba_b<br class="">
2<br class="">
gG 20<br class="">
X 1<br class="">
----------------------------------<br class="">
bands.x.in<br class="">
--------------------------------<br class="">
&bands<br class="">
outdir='./',<br class="">
prefix='cu',<br class="">
filband='bands.dat',<br class="">
/<br class="">
<br class="">
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http://pwscf.org/mailman/listinfo/pw_forum<br class="">
</blockquote>
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<span style="font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px; float: none; display: inline !important;" class="">--<span class="Apple-converted-space"> </span></span><br style="font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class="">
<span style="font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px; float: none; display: inline !important;" class="">Paolo
Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,</span><br style="font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class="">
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Udine, via delle Scienze 208, 33100 Udine, Italy</span><br style="font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class="">
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