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Dear Paolo,
<div class=""><br class="">
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<div class="">I take no responsibility to which unit cell is called what, I can never remember... Maybe my mind is too primitive to recognize the correct convention ;-)</div>
<div class=""><br class="">
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<div class="">I tried using ibrav=2 etc. for the 2-atom UC, but the results were (almost) identical to the ibrav=0 2-atom UC input:</div>
<div class=""><br class="">
</div>
<div class="">
<div style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal;" class="">
(Tensor for ibrav=2)</div>
<div style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal;" class="">
0.882 , 0.0 , 0.0</div>
<div style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal;" class="">
0.0 , 0.294 , -1.47</div>
<div style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal;" class="">
0.0 , -1.47 , 2.352</div>
</div>
<div class=""><br class="">
</div>
<div class="">(Slight difference as I used a slightly different lattice parameter, but the shape of the tensor is identical)</div>
<div class=""><br class="">
</div>
<div class="">Hence not the one I would expect and see in the 8-atom UC. The reason I am using ibrav=0 is simply due to the way I generate my input files. As far as I understood it, it should not make a difference for the calculation, right? </div>
<div class=""><br class="">
</div>
<div class="">Thanks and all the best, </div>
<div class=""><br class="">
</div>
<div class="">Carl-Friedrich<span class="Apple-tab-span" style="white-space:pre">
</span></div>
<div class=""><br class="">
</div>
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<div><br class="">
<blockquote type="cite" class="">
<div class="">Am 21.09.2021 um 15:49 schrieb Paolo Giannozzi <<a href="mailto:p.giannozzi@gmail.com" class="">p.giannozzi@gmail.com</a>>:</div>
<br class="Apple-interchange-newline">
<div class="">
<div dir="ltr" class="">
<div class="">Funny: I have always called "primitive" the 2-atom cell. "conventional" the 8-atom one. Anyway, the 2-atom diamond structure (fcc lattice) is simply<br class="">
</div>
<div class=""> ibrav=2, a=lattice parameter (A)
<div class="">
<div class="">or<br class="">
</div>
</div>
<div class=""> ibrav=2, celldm(1)=lattice parameter (a.u.)</div>
</div>
<div class="">(lattice parameter=side of the cube) plus<br class="">
</div>
<div class="">ATOMIC_POSITIONS (alat)</div>
<div class="">Si 0.00 0.00 0.00 <br class="">
</div>
<div class="">Si 0.25 0.25 0.25 </div>
<div class="">or<br class="">
</div>
<div class="">ATOMIC_POSITIONS (crystal)</div>
<div class="">Si 0.00 0.00 0.00 <br class="">
</div>
<div class="">Si 0.25 0.25 0.25 <br class="">
</div>
<div class="">or any of the various possible ways of specifying atomic positions. If you do things properly you will find that the 2-atom and 8-atom cells give exactly the same results.</div>
<div class=""><br class="">
</div>
<div class="">Paolo<br class="">
</div>
</div>
<br class="">
<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">On Mon, Sep 20, 2021 at 1:28 PM Schön, Carl-Friedrich <<a href="mailto:schoen@physik.rwth-aachen.de" class="">schoen@physik.rwth-aachen.de</a>> wrote:<br class="">
</div>
<blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
<div style="overflow-wrap: break-word;" class="">
<div style="" class="">
<div style="margin:0cm;font-size:11pt;font-family:Calibri,sans-serif" class="">Dear QE users, <u class=""></u><u class=""></u></div>
</div>
<div style="" class="">
<div style="margin:0cm;font-size:11pt;font-family:Calibri,sans-serif" class=""><u class=""></u> <u class=""></u></div>
<div style="margin:0cm;font-size:11pt;font-family:Calibri,sans-serif" class="">I have a question regarding the effective mass tensor, that I cannot seem to find the solution for. One could also rephrase this as a general question regarding the energy eigenvalues
of k-points within different representations of unit-cells.<u class=""></u><u class=""></u></div>
</div>
<div style="" class="">
<div style="margin:0cm;font-size:11pt;font-family:Calibri,sans-serif" class="">I have used QE to calculate the bands/eigenvalues of Silicon. I have done this ones with the conventional unit cell (from materials project):<u class=""></u><u class=""></u></div>
</div>
<div style="" class="">
<div style="margin:0cm;font-size:11pt;font-family:Calibri,sans-serif" class=""><i class=""> </i></div>
<div style="margin:0cm;font-size:11pt;font-family:Calibri,sans-serif" class=""><i class="">Si2</i><u class=""></u><u class=""></u></div>
</div>
<div style="" class="">
<div style="margin:0cm;font-size:11pt;font-family:Calibri,sans-serif" class=""><i class="">1.0</i><u class=""></u><u class=""></u></div>
</div>
<div style="" class="">
<div style="margin:0cm;font-size:11pt;font-family:Calibri,sans-serif" class=""><i class="">3.8681383004362986 0.0 0.0</i><u class=""></u><u class=""></u></div>
</div>
<div style="" class="">
<div style="margin:0cm;font-size:11pt;font-family:Calibri,sans-serif" class=""><i class="">1.9340686210409386 3.349905532609194 0.0</i><u class=""></u><u class=""></u></div>
</div>
<div style="" class="">
<div style="margin:0cm;font-size:11pt;font-family:Calibri,sans-serif" class=""><i class="">1.9340686210409386 1.1166353539288019 3.1583211568194507</i><u class=""></u><u class=""></u></div>
</div>
<div style="" class="">
<div style="margin:0cm;font-size:11pt;font-family:Calibri,sans-serif" class=""><i class="">Si</i><u class=""></u><u class=""></u></div>
</div>
<div style="" class="">
<div style="margin:0cm;font-size:11pt;font-family:Calibri,sans-serif" class=""><i class="">2</i><u class=""></u><u class=""></u></div>
</div>
<div style="" class="">
<div style="margin:0cm;font-size:11pt;font-family:Calibri,sans-serif" class=""><i class="">Direct</i><u class=""></u><u class=""></u></div>
</div>
<div style="" class="">
<div style="margin:0cm;font-size:11pt;font-family:Calibri,sans-serif" class=""><i class="">0.250000000 0.250000000 0.250000000</i><u class=""></u><u class=""></u></div>
</div>
<div style="" class="">
<div style="margin:0cm;font-size:11pt;font-family:Calibri,sans-serif" class=""><i class="">0.000000000 0.000000000 0.000000000<u class=""></u><u class=""></u></i></div>
<div style="margin:0cm;font-size:11pt;font-family:Calibri,sans-serif" class=""><i class=""> </i></div>
<div style="margin:0cm;font-size:11pt;font-family:Calibri,sans-serif" class=""><u class=""></u> <u class=""></u></div>
</div>
<div style="" class="">
<div style="margin:0cm;font-size:11pt;font-family:Calibri,sans-serif" class="">As well as the primitive unitcell:<u class=""></u><u class=""></u></div>
</div>
<div style="" class="">
<div style="margin:0cm;font-size:11pt;font-family:Calibri,sans-serif" class=""><i class="">Si8</i><u class=""></u><u class=""></u></div>
</div>
<div style="" class="">
<div style="margin:0cm;font-size:11pt;font-family:Calibri,sans-serif" class=""><i class="">1.0</i><u class=""></u><u class=""></u></div>
</div>
<div style="" class="">
<div style="margin:0cm;font-size:11pt;font-family:Calibri,sans-serif" class=""><i class="">5.4687280655 0.0000000000 0.0000000000</i><u class=""></u><u class=""></u></div>
</div>
<div style="" class="">
<div style="margin:0cm;font-size:11pt;font-family:Calibri,sans-serif" class=""><i class="">0.0000000000 5.4687280655 0.0000000000</i><u class=""></u><u class=""></u></div>
</div>
<div style="" class="">
<div style="margin:0cm;font-size:11pt;font-family:Calibri,sans-serif" class=""><i class="">0.0000000000 0.0000000000 5.4687280655</i><u class=""></u><u class=""></u></div>
</div>
<div style="" class="">
<div style="margin:0cm;font-size:11pt;font-family:Calibri,sans-serif" class=""><i class="">Si</i><u class=""></u><u class=""></u></div>
</div>
<div style="" class="">
<div style="margin:0cm;font-size:11pt;font-family:Calibri,sans-serif" class=""><i class="">8</i><u class=""></u><u class=""></u></div>
</div>
<div style="" class="">
<div style="margin:0cm;font-size:11pt;font-family:Calibri,sans-serif" class=""><i class="">Direct</i><u class=""></u><u class=""></u></div>
</div>
<div style="" class="">
<div style="margin:0cm;font-size:11pt;font-family:Calibri,sans-serif" class=""><i class="">0.250000000 0.750000044 0.250000000</i><u class=""></u><u class=""></u></div>
</div>
<div style="" class="">
<div style="margin:0cm;font-size:11pt;font-family:Calibri,sans-serif" class=""><i class="">-0.000000000 -0.000000000 0.500000000</i><u class=""></u><u class=""></u></div>
</div>
<div style="" class="">
<div style="margin:0cm;font-size:11pt;font-family:Calibri,sans-serif" class=""><i class="">0.250000000 0.250000000 0.750000044</i><u class=""></u><u class=""></u></div>
</div>
<div style="" class="">
<div style="margin:0cm;font-size:11pt;font-family:Calibri,sans-serif" class=""><i class="">-0.000000000 0.500000000 0.000000000</i><u class=""></u><u class=""></u></div>
</div>
<div style="" class="">
<div style="margin:0cm;font-size:11pt;font-family:Calibri,sans-serif" class=""><i class="">0.750000044 0.750000044 0.750000044</i><u class=""></u><u class=""></u></div>
</div>
<div style="" class="">
<div style="margin:0cm;font-size:11pt;font-family:Calibri,sans-serif" class=""><i class="">0.500000000 0.000000000 0.000000000</i><u class=""></u><u class=""></u></div>
</div>
<div style="" class="">
<div style="margin:0cm;font-size:11pt;font-family:Calibri,sans-serif" class=""><i class="">0.750000044 0.250000000 0.250000000</i><u class=""></u><u class=""></u></div>
</div>
<div style="" class="">
<div style="margin:0cm;font-size:11pt;font-family:Calibri,sans-serif" class=""><i class="">0.500000000 0.500000000 0.500000000<u class=""></u><u class=""></u></i></div>
<div style="margin:0cm;font-size:11pt;font-family:Calibri,sans-serif" class=""><i class=""> </i></div>
<div style="margin:0cm;font-size:11pt;font-family:Calibri,sans-serif" class=""><u class=""></u> <u class=""></u></div>
</div>
<div style="" class="">
<div style="margin:0cm;font-size:11pt;font-family:Calibri,sans-serif" class="">Let's look at the gamma point only at this point: I then constructed (using the emc.py script) a cartesian k-point grid around the Gamma point in order to get the effective mass
tensor for the gamma point for each definition of the unit cell (Conduction Band). For the primitive, 8 atom unit cell, I get something like:<u class=""></u><u class=""></u></div>
<div style="margin:0cm;font-size:11pt;font-family:Calibri,sans-serif" class=""><u class=""></u> <u class=""></u></div>
</div>
<div style="" class="">
<div style="margin:0cm;font-size:11pt;font-family:Calibri,sans-serif" class="">-20.46496343 0.00000000 0.00000000<u class=""></u><u class=""></u></div>
</div>
<div style="" class="">
<div style="margin:0cm;font-size:11pt;font-family:Calibri,sans-serif" class="">0.00000000 -20.46496343 0.00000000<u class=""></u><u class=""></u></div>
</div>
<div style="" class="">
<div style="margin:0cm;font-size:11pt;font-family:Calibri,sans-serif" class="">0.00000000 0.00000000 -20.46496343<u class=""></u><u class=""></u></div>
</div>
<div style="" class="">
<div style="margin:0cm;font-size:11pt;font-family:Calibri,sans-serif" class=""><u class=""></u> <u class=""></u></div>
<div style="margin:0cm;font-size:11pt;font-family:Calibri,sans-serif" class="">with all Eigenvalues being -20.465 (the tensors are given in units of 1/m*). As far as I am aware, this is what it should look like in terms of symmetry/degeneracy (the absolute
values are not of interest at this point).<u class=""></u><u class=""></u></div>
<div style="margin:0cm;font-size:11pt;font-family:Calibri,sans-serif" class=""><u class=""></u> <u class=""></u></div>
</div>
<div style="" class="">
<div style="margin:0cm;font-size:11pt;font-family:Calibri,sans-serif" class="">If I look at the conventional, 2 atom unit cell, I get something like:<u class=""></u><u class=""></u></div>
</div>
<div style="" class="">
<div style="margin:0cm;font-size:11pt;font-family:Calibri,sans-serif" class="">0.88345374 -0.00018375 -0.00018375<u class=""></u><u class=""></u></div>
</div>
<div style="" class="">
<div style="margin:0cm;font-size:11pt;font-family:Calibri,sans-serif" class="">-0.00018375 0.11245293 -1.46684926<u class=""></u><u class=""></u></div>
</div>
<div style="" class="">
<div style="margin:0cm;font-size:11pt;font-family:Calibri,sans-serif" class="">-0.00018375 -1.46684926 2.17115005<u class=""></u><u class=""></u></div>
</div>
<div style="" class="">
<div style="margin:0cm;font-size:11pt;font-family:Calibri,sans-serif" class="">with non-degenerate eigenvalues of -0.65, 0.88, 2.93.<u class=""></u><u class=""></u></div>
<div style="margin:0cm;font-size:11pt;font-family:Calibri,sans-serif" class=""><u class=""></u><u class=""></u></div>
</div>
<div style="" class="">
<div style="margin:0cm;font-size:11pt;font-family:Calibri,sans-serif" class="">I do not understand how this can be. I would understand that the tensors might look different due to different (absolute) orientation in k-space, but the eigenvalues should remain
identical, should they not? Otherwise the physics would have changed. Especially in the example of the Gamma point above, I would have assumed to get the exact same tensor, as the effective masses are equal in all directions. Again, the dense grid around the
Gamma point is constructed as cartesian cube in both cases. <u class=""></u><u class=""></u></div>
<div style="margin:0cm;font-size:11pt;font-family:Calibri,sans-serif" class=""><u class=""></u> <u class=""></u></div>
<div style="margin:0cm;font-size:11pt;font-family:Calibri,sans-serif" class="">I therefore looked at the eigenvalues (energies in the conduction band) of the nscf calculation of said dense grid:<u class=""></u><u class=""></u></div>
<div style="margin:0cm;font-size:11pt;font-family:Calibri,sans-serif" class=""><span class="">Points that should be equivalent (and are indeed identical in the primitive 8 atom case) are not in the 2 atom case, e.g. E(0.01,0,0)!=E(0,0.01,0). I varied the spacing
of the grid, but to no effect. The differences are also too big to be numeric errors:<u class=""></u><u class=""></u></span></div>
<div style="margin:0cm;font-size:11pt;font-family:Calibri,sans-serif" class=""><span class=""> </span></div>
<div style="margin:0cm;font-size:11pt;font-family:Calibri,sans-serif" class=""><span class="">Position:<u class=""></u><u class=""></u></span></div>
<div style="margin:0cm;font-size:11pt;font-family:Calibri,sans-serif" class=""><span class="">5.8000000E-03 0.0000000E+00 0.0000000E+00<u class=""></u><u class=""></u></span></div>
<div style="margin:0cm;font-size:11pt;font-family:Calibri,sans-serif" class=""><span class="">Eigenenergies:<u class=""></u><u class=""></u></span></div>
<div style="margin:0cm;font-size:11pt;font-family:Calibri,sans-serif" class=""><span class=""> 1 -5.811100<u class=""></u><u class=""></u></span></div>
<div style="margin:0cm;font-size:11pt;font-family:Calibri,sans-serif" class=""><span class=""> 2 5.989300<u class=""></u><u class=""></u></span></div>
<div style="margin:0cm;font-size:11pt;font-family:Calibri,sans-serif" class=""><span class=""> 3 5.997400<u class=""></u><u class=""></u></span></div>
<div style="margin:0cm;font-size:11pt;font-family:Calibri,sans-serif" class=""><span class=""> 4 6.001900<u class=""></u><u class=""></u></span></div>
<div style="margin:0cm;font-size:11pt;font-family:Calibri,sans-serif" class=""><span class=""> 5 8.550800 </span><span class=""><span style="font-family:Wingdings" class="">à</span></span><span class=""> Conductino Band<u class=""></u><u class=""></u></span></div>
<div style="margin:0cm;font-size:11pt;font-family:Calibri,sans-serif" class=""><span class=""> 6 8.552000<u class=""></u><u class=""></u></span></div>
<div style="margin:0cm;font-size:11pt;font-family:Calibri,sans-serif" class=""><span class=""> 7 8.556000<u class=""></u><u class=""></u></span></div>
<div style="margin:0cm;font-size:11pt;font-family:Calibri,sans-serif" class=""><span class=""> 8 9.102700<u class=""></u><u class=""></u></span></div>
<div style="margin:0cm;font-size:11pt;font-family:Calibri,sans-serif" class=""><span class=""> 9 13.711000<u class=""></u><u class=""></u></span></div>
<div style="margin:0cm;font-size:11pt;font-family:Calibri,sans-serif" class=""><span class=""> 10 13.716400<u class=""></u><u class=""></u></span></div>
<div style="margin:0cm;font-size:11pt;font-family:Calibri,sans-serif" class=""><span class=""> 11 13.883000<u class=""></u><u class=""></u></span></div>
<div style="margin:0cm;font-size:11pt;font-family:Calibri,sans-serif" class=""><span class=""> 12 17.181200<u class=""></u><u class=""></u></span></div>
<div style="margin:0cm;font-size:11pt;font-family:Calibri,sans-serif" class=""><span class=""> </span></div>
<div style="margin:0cm;font-size:11pt;font-family:Calibri,sans-serif" class=""><span class="">Position:<u class=""></u><u class=""></u></span></div>
<div style="margin:0cm;font-size:11pt;font-family:Calibri,sans-serif" class=""><span class=""> 0.0000000E+00 -5.8500000E-03 -0.0000000E+00<u class=""></u><u class=""></u></span></div>
<div style="margin:0cm;font-size:11pt;font-family:Calibri,sans-serif" class=""><span class="">Eigenenergies<u class=""></u><u class=""></u></span></div>
<div style="margin:0cm;font-size:11pt;font-family:Calibri,sans-serif" class=""><span class=""> 1 -5.811100<u class=""></u><u class=""></u></span></div>
<div style="margin:0cm;font-size:11pt;font-family:Calibri,sans-serif" class=""><span class=""> 2 5.988800<u class=""></u><u class=""></u></span></div>
<div style="margin:0cm;font-size:11pt;font-family:Calibri,sans-serif" class=""><span class=""> 3 5.998800<u class=""></u><u class=""></u></span></div>
<div style="margin:0cm;font-size:11pt;font-family:Calibri,sans-serif" class=""><span class=""> 4 6.000700<u class=""></u><u class=""></u></span></div>
<div style="margin:0cm;font-size:11pt;font-family:Calibri,sans-serif" class=""><span class=""> 5 8.549800 </span><span class=""><span style="font-family:Wingdings" class="">à</span></span><span class="">Conduction Band<u class=""></u><u class=""></u></span></div>
<div style="margin:0cm;font-size:11pt;font-family:Calibri,sans-serif" class=""><span class=""> 6 8.554400<u class=""></u><u class=""></u></span></div>
<div style="margin:0cm;font-size:11pt;font-family:Calibri,sans-serif" class=""><span class=""> 7 8.554800<u class=""></u><u class=""></u></span></div>
<div style="margin:0cm;font-size:11pt;font-family:Calibri,sans-serif" class=""><span class=""> 8 9.102800<u class=""></u><u class=""></u></span></div>
<div style="margin:0cm;font-size:11pt;font-family:Calibri,sans-serif" class=""><span class=""> 9 13.710800<u class=""></u><u class=""></u></span></div>
<div style="margin:0cm;font-size:11pt;font-family:Calibri,sans-serif" class=""><span class=""> 10 13.716400<u class=""></u><u class=""></u></span></div>
<div style="margin:0cm;font-size:11pt;font-family:Calibri,sans-serif" class=""><span class=""> 11 13.883100<u class=""></u><u class=""></u></span></div>
<div style="margin:0cm;font-size:11pt;font-family:Calibri,sans-serif" class=""><span class=""> 12 17.179600</span><u class=""></u><u class=""></u></div>
<div style="margin:0cm;font-size:11pt;font-family:Calibri,sans-serif" class=""><u class=""></u> <u class=""></u></div>
</div>
<div style="" class="">
<div style="margin:0cm;font-size:11pt;font-family:Calibri,sans-serif" class="">Here the input I used for the scf calculation:<u class=""></u><u class=""></u></div>
<div style="margin:0cm;font-size:11pt;font-family:Calibri,sans-serif" class=""><u class=""></u> <u class=""></u></div>
<div style="margin:0cm;font-size:11pt;font-family:Calibri,sans-serif" class="">&control<u class=""></u><u class=""></u></div>
<div style="margin:0cm;font-size:11pt;font-family:Calibri,sans-serif" class="">calculation = 'scf'<u class=""></u><u class=""></u></div>
<div style="margin:0cm;font-size:11pt;font-family:Calibri,sans-serif" class="">prefix='Si_mp-149_computed_Relax_6'<u class=""></u><u class=""></u></div>
<div style="margin:0cm;font-size:11pt;font-family:Calibri,sans-serif" class="">tstress = .true.<u class=""></u><u class=""></u></div>
<div style="margin:0cm;font-size:11pt;font-family:Calibri,sans-serif" class="">tprnfor = .true.<u class=""></u><u class=""></u></div>
<div style="margin:0cm;font-size:11pt;font-family:Calibri,sans-serif" class="">pseudo_dir='/rwthfs/rz/cluster/home/NC'<u class=""></u><u class=""></u></div>
<div style="margin:0cm;font-size:11pt;font-family:Calibri,sans-serif" class="">outdir='tmp'<u class=""></u><u class=""></u></div>
<div style="margin:0cm;font-size:11pt;font-family:Calibri,sans-serif" class="">disk_io='low'<u class=""></u><u class=""></u></div>
<div style="margin:0cm;font-size:11pt;font-family:Calibri,sans-serif" class="">wf_collect=.true.<u class=""></u><u class=""></u></div>
<div style="margin:0cm;font-size:11pt;font-family:Calibri,sans-serif" class="">verbosity= 'high'<u class=""></u><u class=""></u></div>
<div style="margin:0cm;font-size:11pt;font-family:Calibri,sans-serif" class="">/ <u class=""></u><u class=""></u></div>
<div style="margin:0cm;font-size:11pt;font-family:Calibri,sans-serif" class="">&system<u class=""></u><u class=""></u></div>
<div style="margin:0cm;font-size:11pt;font-family:Calibri,sans-serif" class="">ibrav =0,<u class=""></u><u class=""></u></div>
<div style="margin:0cm;font-size:11pt;font-family:Calibri,sans-serif" class="">nat=2<u class=""></u><u class=""></u></div>
<div style="margin:0cm;font-size:11pt;font-family:Calibri,sans-serif" class="">ntyp=1<u class=""></u><u class=""></u></div>
<div style="margin:0cm;font-size:11pt;font-family:Calibri,sans-serif" class="">ecutwfc = 100<u class=""></u><u class=""></u></div>
<div style="margin:0cm;font-size:11pt;font-family:Calibri,sans-serif" class="">ecutrho = 400<u class=""></u><u class=""></u></div>
<div style="margin:0cm;font-size:11pt;font-family:Calibri,sans-serif" class="">occupations = 'fixed'<u class=""></u><u class=""></u></div>
<div style="margin:0cm;font-size:11pt;font-family:Calibri,sans-serif" class="">/ <u class=""></u><u class=""></u></div>
<div style="margin:0cm;font-size:11pt;font-family:Calibri,sans-serif" class="">&electrons<u class=""></u><u class=""></u></div>
<div style="margin:0cm;font-size:11pt;font-family:Calibri,sans-serif" class="">mixing_beta = 0.2<u class=""></u><u class=""></u></div>
<div style="margin:0cm;font-size:11pt;font-family:Calibri,sans-serif" class="">conv_thr = 1.0d-10<u class=""></u><u class=""></u></div>
<div style="margin:0cm;font-size:11pt;font-family:Calibri,sans-serif" class="">/ <u class=""></u><u class=""></u></div>
<div style="margin:0cm;font-size:11pt;font-family:Calibri,sans-serif" class="">ATOMIC_SPECIES<u class=""></u><u class=""></u></div>
<div style="margin:0cm;font-size:11pt;font-family:Calibri,sans-serif" class="">Si 28.086 Si.upf<u class=""></u><u class=""></u></div>
<div style="margin:0cm;font-size:11pt;font-family:Calibri,sans-serif" class="">ATOMIC_POSITIONS {crystal}<u class=""></u><u class=""></u></div>
<div style="margin:0cm;font-size:11pt;font-family:Calibri,sans-serif" class="">Si 0.25 0.25 0.25<u class=""></u><u class=""></u></div>
<div style="margin:0cm;font-size:11pt;font-family:Calibri,sans-serif" class="">Si 0.0 0.0 0.0<u class=""></u><u class=""></u></div>
<div style="margin:0cm;font-size:11pt;font-family:Calibri,sans-serif" class="">CELL_PARAMETERS<u class=""></u><u class=""></u></div>
<div style="margin:0cm;font-size:11pt;font-family:Calibri,sans-serif" class="">7.309722 0.0 0.0<u class=""></u><u class=""></u></div>
<div style="margin:0cm;font-size:11pt;font-family:Calibri,sans-serif" class="">3.65486 6.330404 0.0<u class=""></u><u class=""></u></div>
<div style="margin:0cm;font-size:11pt;font-family:Calibri,sans-serif" class="">3.65486 2.110135 5.968362<u class=""></u><u class=""></u></div>
<div style="margin:0cm;font-size:11pt;font-family:Calibri,sans-serif" class="">K_POINTS {automatic}<u class=""></u><u class=""></u></div>
<div style="margin:0cm;font-size:11pt;font-family:Calibri,sans-serif" class="">24 24 24 0 0 0<u class=""></u><u class=""></u></div>
<div style="margin:0cm;font-size:11pt;font-family:Calibri,sans-serif" class=""><u class=""></u> <u class=""></u></div>
<div style="margin:0cm;font-size:11pt;font-family:Calibri,sans-serif" class="">I am not sure what I am missing… In my understanding the results should be (generelly) independent of the definitino of the used unit-cell…<u class=""></u><u class=""></u></div>
<div style="margin:0cm;font-size:11pt;font-family:Calibri,sans-serif" class=""><u class=""></u> <u class=""></u></div>
<div style="margin:0cm;font-size:11pt;font-family:Calibri,sans-serif" class="">Thank you and all the best, <u class=""></u><u class=""></u></div>
<div style="margin:0cm;font-size:11pt;font-family:Calibri,sans-serif" class=""><u class=""></u> <u class=""></u></div>
<div style="margin:0cm;font-size:11pt;font-family:Calibri,sans-serif" class="">Carl-Friedrich Schön, PhD Student, RWTH Aachen University</div>
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<div class="">Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br class="">
Univ. Udine, via delle Scienze 206, 33100 Udine, Italy<br class="">
Phone +39-0432-558216, fax +39-0432-558222<br class="">
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