<div dir="auto"><div>With apologies to Peter, I would not say that the options are experimental.<div dir="auto"><br></div><div dir="auto">If you are OK with handling Fortran, I suggest that you copy eramps.F then comment out "subroutine tester" and uncomment "program tester". Then compile run it.</div><div dir="auto"><br></div><div dir="auto">Be careful that, due to truncation of the Fourier series, the actual potential used is not, for instance, a true zig-zag but can have ripples. Some of the other modes (taken from the literature) try to compensate for this. You can use one of the potential output modes of lapw0 to see what you really have; best to look at lapw0.F.</div><div dir="auto"><br></div><div dir="auto">N.B., if you are using option 30 I would use atoms at z=0.25 and -0.25, and a mirror along z. You will need to add slight distortions to avoid Wien2k reducing the cell. This should be stable to translations along z which could occur when doing MSR1a (-min) - fixed in the next release.<br><br><div data-smartmail="gmail_signature" dir="auto">--<br>Professor Laurence Marks<br>Department of Materials Science and Engineering, Northwestern University<br><a href="http://www.numis.northwestern.edu">www.numis.northwestern.edu</a><br>"Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Györgyi</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Thu, Jan 5, 2023, 03:55 Peter Blaha <<a href="mailto:peter.blaha@tuwien.ac.at">peter.blaha@tuwien.ac.at</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div>
<p>I suggest you stay with the default mode (the other options are
more experimental) and put IFIELD=30.</p>
<p>This produces for EFELD=1.0 Ry a zig-zag potential along z of 0.5
(for z=0), -0.5 (for z=0.5) and again 0.5 for z=1.0.</p>
<p>Thus you need to setup a slab with your atoms centered around
z=0.25 and a vacuum thick enough so that you do not have atoms
close to the kinks at Z=0 or z=0.5. Also make sure that you do not
have inversion symmetry.</p>
<p>PS: As you noticed, there is a small bug in WIEN2k_21 for the
E-field option and it must be specified in the 5th line ! (Will be
fixed in the new release).<br>
</p>
<p> <br>
</p>
<div>Am 04.01.2023 um 11:54 schrieb Zohreh
Alsadat Nourbakhsh:<br>
</div>
<blockquote type="cite">
<div id="m_5612355436117642067v1forwardbody1">
<div style="font-size:10pt;font-family:Tahoma,Arial,Helvetica,sans-serif">
<p>Dear Wien2k admins and users</p>
<p>I am using WIEN2k_21.1 on linux mint 21 (MATE 64-bit) mint
code for apply external electric field to a two dimensional
semimetal system. Unfortunatly, after following the
userguide instructions, it seems that external electric has
almost no effect on my electronic band structure.</p>
<p>I have tried various values of IFIELD paramater (30, 8000,
10000, 11000, 12000), but the expected splitting in the band
crossing did not happen. I also tried a lot to reproduce the
calculations in the results of the article (<a href="https://doi.org/10.1016/j.physe.2012.04.017" rel="noopener noreferrer noreferrer" target="_blank">https://doi.org/10.1016/j.physe.2012.04.017</a>)
on bilayer graphene, but I failed to observe the reported
spliiting after applying electric field.</p>
<p>my case.in0 input file for electric filed application:</p>
<p>TOT XC_PBE (XC_LDA,XC_PBESOL,XC_WC,XC_MBJ,XC_SCAN)
<br>
NR2V IFFT (R2V)<br>
18 18 216 2.00 1 NCON 9 # min IFFT-parameters,
enhancement factor, iprint, NCON n<br>
8000 0.3<br>
8000 0.3</p>
<p>Your kind help is highly appreciarted.</p>
<p> Best Regards</p>
<p> Z.Nourbakhsh</p>
<p><br>
</p>
</div>
</div>
<br>
<fieldset></fieldset>
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<pre cols="72">--
-----------------------------------------------------------------------
Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
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