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<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoPlainText"><span lang="EN-US">Curiously, the nonselfconsistent test gives 0.994 V/Ang instead of the intended 0.500 V/Ang (too close to a factor two to be a coincidence?).<o:p></o:p></span></p>
<p class="MsoPlainText"><span lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoPlainText"><span lang="EN-US">The list refused this mail with pictures included, I can send those privately if needed (onedimensional potential plot, selfconsistently and non-selfconsistently).<o:p></o:p></span></p>
<p class="MsoPlainText"><span lang="EN-US"><o:p></o:p></span></p>
<p class="MsoPlainText"><span lang="EN-US">Stefaan<o:p></o:p></span></p>
<p class="MsoPlainText"><span lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoPlainText"><span lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoPlainText">> <span lang="NL" style="mso-fareast-language:NL-BE">-----Oorspronkelijk bericht-----</span><o:p></o:p></p>
<p class="MsoPlainText">> <span lang="NL" style="mso-fareast-language:NL-BE">Van: Wien [<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at">mailto:wien-bounces@zeus.theochem.tuwien.ac.at</a>] Namens</span><o:p></o:p></p>
<p class="MsoPlainText">> <span lang="NL" style="mso-fareast-language:NL-BE">Peter Blaha</span><o:p></o:p></p>
<p class="MsoPlainText">> <span lang="NL" style="mso-fareast-language:NL-BE">Verzonden: vrijdag 5 januari 2018 16:55</span><o:p></o:p></p>
<p class="MsoPlainText">> <span lang="NL" style="mso-fareast-language:NL-BE">Aan:
<a href="mailto:wien@zeus.theochem.tuwien.ac.at">wien@zeus.theochem.tuwien.ac.at</a></span><o:p></o:p></p>
<p class="MsoPlainText">> <span lang="NL" style="mso-fareast-language:NL-BE">Onderwerp: Re: [Wien] zigzag potential (remaining questions)</span><o:p></o:p></p>
<p class="MsoPlainText">> <o:p></o:p></p>
<p class="MsoPlainText">> Hallo Stefan,<o:p></o:p></p>
<p class="MsoPlainText">> <o:p></o:p></p>
<p class="MsoPlainText">> Thanks for the suggestions, I'll take them.<o:p></o:p></p>
<p class="MsoPlainText">> <o:p></o:p></p>
<p class="MsoPlainText">> Please test the plotted potential again, but WITHOUT selfconsistency !!!<o:p></o:p></p>
<p class="MsoPlainText">> <o:p></o:p></p>
<p class="MsoPlainText">> i.e.<o:p></o:p></p>
<p class="MsoPlainText">> Start from a converged calculation WITHOUT field.<o:p></o:p></p>
<p class="MsoPlainText">> Put the field into case.in0 and R2V<o:p></o:p></p>
<p class="MsoPlainText">> x lapw0<o:p></o:p></p>
<p class="MsoPlainText">> cp the potential to case.clmvalup<o:p></o:p></p>
<p class="MsoPlainText">> x lapw5 -up (-c not needed)<o:p></o:p></p>
<p class="MsoPlainText">> <o:p></o:p></p>
<p class="MsoPlainText">> I'd expect there is a counteracting field developing during scf, which reduces<o:p></o:p></p>
<p class="MsoPlainText">> the applied field.<o:p></o:p></p>
<p class="MsoPlainText">> <o:p></o:p></p>
<p class="MsoPlainText">> On 01/05/2018 03:53 PM, Stefaan Cottenier wrote:<o:p></o:p></p>
<p class="MsoPlainText">> > Hello Peter,<o:p></o:p></p>
<p class="MsoPlainText">> ><o:p></o:p></p>
<p class="MsoPlainText">> >> I can only recommend to put R2V in case.in0 and plot the resulting<o:p></o:p></p>
<p class="MsoPlainText">> >> potentials with a field. (Best is a 1D plot along z, preferentially<o:p></o:p></p>
<p class="MsoPlainText">> >> not through any atoms.) You should clearly see where the kinks are,<o:p></o:p></p>
<p class="MsoPlainText">> >> and also how large delta-V / delta-l really is (plot in Ry units in in5).<o:p></o:p></p>
<p class="MsoPlainText">> >><o:p></o:p></p>
<p class="MsoPlainText">> >> In that way you can verify if the statement in the UG is correct or not.<o:p></o:p></p>
<p class="MsoPlainText">> ><o:p></o:p></p>
<p class="MsoPlainText">> > I did that, for the case.struct pasted at the end, in the following way:<o:p></o:p></p>
<p class="MsoPlainText">> ><o:p></o:p></p>
<p class="MsoPlainText">> > runsp -so<o:p></o:p></p>
<p class="MsoPlainText">> > cp case.vtotal case.clmvalup<o:p></o:p></p>
<p class="MsoPlainText">> > x lapw5 -c -up<o:p></o:p></p>
<p class="MsoPlainText">> ><o:p></o:p></p>
<p class="MsoPlainText">> > where this was the content of case.in0 (R2V and electric field):<o:p></o:p></p>
<p class="MsoPlainText">> ><o:p></o:p></p>
<p class="MsoPlainText">> > TOT XC_PBE (XC_LDA,XC_PBESOL,XC_WC,XC_MBJ,XC_REVTPSS)<o:p></o:p></p>
<p class="MsoPlainText">> > R2V IFFT (R2V)<o:p></o:p></p>
<p class="MsoPlainText">> > 30 30 360 2.00 1 min IFFT-parameters, enhancement factor, iprint<o:p></o:p></p>
<p class="MsoPlainText">> > 30 1.266176 1.<o:p></o:p></p>
<p class="MsoPlainText">> ><o:p></o:p></p>
<p class="MsoPlainText">> > and where this was the content of case.in5c (a single line through the<o:p></o:p></p>
<p class="MsoPlainText">> vacuum and through the slab, in a region as far as possible from the nuclei):<o:p></o:p></p>
<p class="MsoPlainText">> ><o:p></o:p></p>
<p class="MsoPlainText">> > 0.50 0.00 0.00 1<o:p></o:p></p>
<p class="MsoPlainText">> > 0.50 0.00 1.00 1<o:p></o:p></p>
<p class="MsoPlainText">> > 0.50 0.00 0.00 1<o:p></o:p></p>
<p class="MsoPlainText">> > 3 3 3<o:p></o:p></p>
<p class="MsoPlainText">> > 100 1<o:p></o:p></p>
<p class="MsoPlainText">> > RHO<o:p></o:p></p>
<p class="MsoPlainText">> > ATU VAL NODEBUG<o:p></o:p></p>
<p class="MsoPlainText">> ><o:p></o:p></p>
<p class="MsoPlainText">> > The result is a graph where I do see the kink halfway the unit cell.<o:p></o:p></p>
<p class="MsoPlainText">> > That confirms that the default zigzag potential is as shown in Fig. 6<o:p></o:p></p>
<p class="MsoPlainText">> > of <a href="http://dx.doi.org/10.1103/PhysRevB.63.165205">
<span style="color:windowtext;text-decoration:none">http://dx.doi.org/10.1103/PhysRevB.63.165205</span></a> . [while writing this,<o:p></o:p></p>
<p class="MsoPlainText">> > Gavin's analysis appeared on the list, which confirms this]<o:p></o:p></p>
<p class="MsoPlainText">> ><o:p></o:p></p>
<p class="MsoPlainText">> > The value of the field is not fully clear, however. In the vacuum region of<o:p></o:p></p>
<p class="MsoPlainText">> the unit cell, there is a section of length 16.4349 bohr where the potential is<o:p></o:p></p>
<p class="MsoPlainText">> nicely linear. The potential change over that interval is 0.270806 Ry. The<o:p></o:p></p>
<p class="MsoPlainText">> absolute value of the constant electric field in that vacuum region is<o:p></o:p></p>
<p class="MsoPlainText">> therefore 0.270806/16.4349 = 0.016477 Ry/bohr. That's 0.423 V/Ang.<o:p></o:p></p>
<p class="MsoPlainText">> ><o:p></o:p></p>
<p class="MsoPlainText">> > However, for the EFIELD value of 1.266176 (see case.in0 above) and c<o:p></o:p></p>
<p class="MsoPlainText">> lattice parameter of 65.082193 bohr, the specified electric field should be<o:p></o:p></p>
<p class="MsoPlainText">> according to the usersguide 1.266176/65.082193 = 0.019455 Ry/bohr = 0.500<o:p></o:p></p>
<p class="MsoPlainText">> V/Ang.<o:p></o:p></p>
<p class="MsoPlainText">> ><o:p></o:p></p>
<p class="MsoPlainText">> > That means there is no issue with a possible factor 2 (the statement in the<o:p></o:p></p>
<p class="MsoPlainText">> usersguide is correct), but now I'm puzzled about the difference between<o:p></o:p></p>
<p class="MsoPlainText">> 0.423 and 0.500 V/Ang. That looks to be too large to be noise...?<o:p></o:p></p>
<p class="MsoPlainText">> ><o:p></o:p></p>
<p class="MsoPlainText">> >> PS: I'll take up any "explicit" suggestion for the UG. (but not just<o:p></o:p></p>
<p class="MsoPlainText">> >> "please improve it").<o:p></o:p></p>
<p class="MsoPlainText">> ><o:p></o:p></p>
<p class="MsoPlainText">> > Point taken, yet I was in need of the hints hereabove before I could make<o:p></o:p></p>
<p class="MsoPlainText">> sense of it. These are the changes I would now propose:<o:p></o:p></p>
<p class="MsoPlainText">> ><o:p></o:p></p>
<p class="MsoPlainText">> > * I suggest to remove the line 317 in eramps.f that Gavin mentions, in order<o:p></o:p></p>
<p class="MsoPlainText">> to print the applied potential in case.output0 by default. It will not hinder<o:p></o:p></p>
<p class="MsoPlainText">> anybody as this option is rarely used, and for those using it it will at least tell<o:p></o:p></p>
<p class="MsoPlainText">> unambiguously which applied potential is present.<o:p></o:p></p>
<p class="MsoPlainText">> ><o:p></o:p></p>
<p class="MsoPlainText">> > * This is a more explicit text for the usersguide, that would have prevented<o:p></o:p></p>
<p class="MsoPlainText">> most of my doubts:<o:p></o:p></p>
<p class="MsoPlainText">> ><o:p></o:p></p>
<p class="MsoPlainText">> > =======<o:p></o:p></p>
<p class="MsoPlainText">> > IFIELD: number of Fourier coefficients to model the zig-zag potential, also<o:p></o:p></p>
<p class="MsoPlainText">> known as the 'analytic triangular ramp' (mode=0, default). Typically use<o:p></o:p></p>
<p class="MsoPlainText">> IFIELD=30 (the maximal value is IEFIELD=999, but you should stay way below<o:p></o:p></p>
<p class="MsoPlainText">> that). This zig-zag potential reaches maxima at z=0 and z=1, and a minimum<o:p></o:p></p>
<p class="MsoPlainText">> at z=0.5 (see fig. 6 of [Stahn et al., 2001]). Using IFIELD=-999 (with a random<o:p></o:p></p>
<p class="MsoPlainText">> value for EFIELD) lists in case.output0 the other available modes (forms) of<o:p></o:p></p>
<p class="MsoPlainText">> electric fields. You can select mode n by specifying IFIELD=n*1000 (e.g.<o:p></o:p></p>
<p class="MsoPlainText">> IFIELD=4000 gives you mode 4). The mode that is being used, is printed at the<o:p></o:p></p>
<p class="MsoPlainText">> top of case.output0.<o:p></o:p></p>
<p class="MsoPlainText">> ><o:p></o:p></p>
<p class="MsoPlainText">> > EFIELD: value (amplitude) of the electric field. The electric field (in Ry/bohr)<o:p></o:p></p>
<p class="MsoPlainText">> corresponds to EFIELD/c, where c is your c lattice parameter. In order to have<o:p></o:p></p>
<p class="MsoPlainText">> the electric field in Volt/Angstrom, multiply EFIELD/c by 13.6/0.529177.<o:p></o:p></p>
<p class="MsoPlainText">> ><o:p></o:p></p>
<p class="MsoPlainText">> > WFIELD: optional value for lambda (see output of IFIELD=-999).<o:p></o:p></p>
<p class="MsoPlainText">> > ==========<o:p></o:p></p>
<p class="MsoPlainText">> ><o:p></o:p></p>
<p class="MsoPlainText">> > Best regards,<o:p></o:p></p>
<p class="MsoPlainText">> > Stefaan<o:p></o:p></p>
<p class="MsoPlainText">> ><o:p></o:p></p>
<p class="MsoPlainText">> ><o:p></o:p></p>
<p class="MsoPlainText">> > blebleble s-o calc. M|| 0.00 0.00 1.00<o:p></o:p></p>
<p class="MsoPlainText">> > P 7 99 P<o:p></o:p></p>
<p class="MsoPlainText">> > RELA<o:p></o:p></p>
<p class="MsoPlainText">> > 5.423516 5.423516 65.082193 90.000000 90.000000 90.000000 ATOM<o:p></o:p></p>
<p class="MsoPlainText">> > -1: X=0.00000000 Y=0.00000000 Z=0.12500000<o:p></o:p></p>
<p class="MsoPlainText">> > MULT= 1 ISPLIT=-2<o:p></o:p></p>
<p class="MsoPlainText">> > Fe1 NPT= 781 R0=.000050000 RMT= 2.22000 Z: 26.00000<o:p></o:p></p>
<p class="MsoPlainText">> > LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<o:p></o:p></p>
<p class="MsoPlainText">> > 0.0000000 1.0000000 0.0000000<o:p></o:p></p>
<p class="MsoPlainText">> > 0.0000000 0.0000000 1.0000000 ATOM -2:<o:p></o:p></p>
<p class="MsoPlainText">> > X=0.00000000 Y=0.00000000 Z=0.37500000<o:p></o:p></p>
<p class="MsoPlainText">> > MULT= 1 ISPLIT=-2<o:p></o:p></p>
<p class="MsoPlainText">> > Fe2 NPT= 781 R0=.000050000 RMT= 2.22000 Z: 26.00000<o:p></o:p></p>
<p class="MsoPlainText">> > LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<o:p></o:p></p>
<p class="MsoPlainText">> > 0.0000000 1.0000000 0.0000000<o:p></o:p></p>
<p class="MsoPlainText">> > 0.0000000 0.0000000 1.0000000 ATOM -3:<o:p></o:p></p>
<p class="MsoPlainText">> > X=0.00000000 Y=0.00000000 Z=0.20833333<o:p></o:p></p>
<p class="MsoPlainText">> > MULT= 1 ISPLIT=-2<o:p></o:p></p>
<p class="MsoPlainText">> > Fe3 NPT= 781 R0=.000050000 RMT= 2.22000 Z: 26.00000<o:p></o:p></p>
<p class="MsoPlainText">> > LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<o:p></o:p></p>
<p class="MsoPlainText">> > 0.0000000 1.0000000 0.0000000<o:p></o:p></p>
<p class="MsoPlainText">> > 0.0000000 0.0000000 1.0000000 ATOM -4:<o:p></o:p></p>
<p class="MsoPlainText">> > X=0.00000000 Y=0.00000000 Z=0.29166667<o:p></o:p></p>
<p class="MsoPlainText">> > MULT= 1 ISPLIT=-2<o:p></o:p></p>
<p class="MsoPlainText">> > Fe4 NPT= 781 R0=.000050000 RMT= 2.22000 Z: 26.00000<o:p></o:p></p>
<p class="MsoPlainText">> > LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<o:p></o:p></p>
<p class="MsoPlainText">> > 0.0000000 1.0000000 0.0000000<o:p></o:p></p>
<p class="MsoPlainText">> > 0.0000000 0.0000000 1.0000000 ATOM -5:<o:p></o:p></p>
<p class="MsoPlainText">> > X=0.50000000 Y=0.50000000 Z=0.16666667<o:p></o:p></p>
<p class="MsoPlainText">> > MULT= 1 ISPLIT=-2<o:p></o:p></p>
<p class="MsoPlainText">> > Fe5 NPT= 781 R0=.000050000 RMT= 2.22000 Z: 26.00000<o:p></o:p></p>
<p class="MsoPlainText">> > LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<o:p></o:p></p>
<p class="MsoPlainText">> > 0.0000000 1.0000000 0.0000000<o:p></o:p></p>
<p class="MsoPlainText">> > 0.0000000 0.0000000 1.0000000 ATOM -6:<o:p></o:p></p>
<p class="MsoPlainText">> > X=0.50000000 Y=0.50000000 Z=0.33333333<o:p></o:p></p>
<p class="MsoPlainText">> > MULT= 1 ISPLIT=-2<o:p></o:p></p>
<p class="MsoPlainText">> > Fe6 NPT= 781 R0=.000050000 RMT= 2.22000 Z: 26.00000<o:p></o:p></p>
<p class="MsoPlainText">> > LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<o:p></o:p></p>
<p class="MsoPlainText">> > 0.0000000 1.0000000 0.0000000<o:p></o:p></p>
<p class="MsoPlainText">> > 0.0000000 0.0000000 1.0000000 ATOM -7:<o:p></o:p></p>
<p class="MsoPlainText">> > X=0.50000000 Y=0.50000000 Z=0.25000000<o:p></o:p></p>
<p class="MsoPlainText">> > MULT= 1 ISPLIT=-2<o:p></o:p></p>
<p class="MsoPlainText">> > Fe7 NPT= 781 R0=.000050000 RMT= 2.22000 Z: 26.00000<o:p></o:p></p>
<p class="MsoPlainText">> > LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<o:p></o:p></p>
<p class="MsoPlainText">> > 0.0000000 1.0000000 0.0000000<o:p></o:p></p>
<p class="MsoPlainText">> > 0.0000000 0.0000000 1.0000000<o:p></o:p></p>
<p class="MsoPlainText">> > 8 NUMBER OF SYMMETRY OPERATIONS<o:p></o:p></p>
<p class="MsoPlainText">> ><o:p></o:p></p>
<p class="MsoPlainText">> ><o:p></o:p></p>
<p class="MsoPlainText">> > _______________________________________________<o:p></o:p></p>
<p class="MsoPlainText">> > Wien mailing list<o:p></o:p></p>
<p class="MsoPlainText">> > <a href="mailto:Wien@zeus.theochem.tuwien.ac.at"><span style="color:windowtext;text-decoration:none">Wien@zeus.theochem.tuwien.ac.at</span></a><o:p></o:p></p>
<p class="MsoPlainText">> > <a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien">
<span style="color:windowtext;text-decoration:none">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</span></a><o:p></o:p></p>
<p class="MsoPlainText">> > SEARCH the MAILING-LIST at:<o:p></o:p></p>
<p class="MsoPlainText">> > <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html">
<span style="color:windowtext;text-decoration:none">http://www.mail-</span></a><o:p></o:p></p>
<p class="MsoPlainText"><a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html"><span style="color:windowtext;text-decoration:none">> archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</span></a><o:p></o:p></p>
<p class="MsoPlainText">> ><o:p></o:p></p>
<p class="MsoPlainText">> <o:p></o:p></p>
<p class="MsoPlainText">> --<o:p></o:p></p>
<p class="MsoPlainText">> <o:p></o:p></p>
<p class="MsoPlainText">> P.Blaha<o:p></o:p></p>
<p class="MsoPlainText">> --------------------------------------------------------------------------<o:p></o:p></p>
<p class="MsoPlainText">> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<o:p></o:p></p>
<p class="MsoPlainText">> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982<o:p></o:p></p>
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