<div dir="ltr">Dear Peter & Gerhard,<div><br></div><div> Thank you for your replies. We have edited the .inorb file accordingly & the simulation is now running smoothly. Yes, we have a plan to increase Bext in steps and to observe its effect on density of states.</div><div><br></div><div>Thank you once again.</div><div><br></div><div>with regards,</div></div><div class="gmail_extra"><br><div class="gmail_quote">On Fri, Nov 6, 2015 at 2:18 PM, Fecher, Gerhard <span dir="ltr"><<a href="mailto:fecher@uni-mainz.de" target="_blank">fecher@uni-mainz.de</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Nota bene: an vacuum induction field of approximately 0.23 T will give about 10^-6 Ry/mu_B (1 microRydberg per Bohr magneton)<br>
<br>
My guess is, at 0.1 T nothing in the calculation will change at all and from experience I can tell that this is true.<br>
I am not even sure whether this is enough to force a -- say metastable -- "spin polarized" solution when starting from non-polarized densities.<br>
<span class=""><br>
Ciao<br>
Gerhard<br>
<br>
DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:<br>
"I think the problem, to be quite honest with you,<br>
is that you have never actually known what the question is."<br>
<br>
====================================<br>
Dr. Gerhard H. Fecher<br>
Institut of Inorganic and Analytical Chemistry<br>
Johannes Gutenberg - University<br>
55099 Mainz<br>
and<br>
Max Planck Institute for Chemical Physics of Solids<br>
01187 Dresden<br>
________________________________________<br>
</span>Von: <a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at">wien-bounces@zeus.theochem.tuwien.ac.at</a> [<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at">wien-bounces@zeus.theochem.tuwien.ac.at</a>] im Auftrag von Peter Blaha [<a href="mailto:pblaha@theochem.tuwien.ac.at">pblaha@theochem.tuwien.ac.at</a>]<br>
Gesendet: Freitag, 6. November 2015 08:41<br>
<span class="">An: A Mailing list for WIEN2k users<br>
</span>Betreff: Re: [Wien] Heusler alloy in presence of external magnetic field<br>
<div class="HOEnZb"><div class="h5"><br>
> We were trying to simulate the properties of a<br>
> Heusler alloy in presence of external magnetic field. Consequently, we<br>
> have edited the input file case.inorb as shown below:<br>
><br>
> 3 2 0 nmod, natorb, ipr<br>
> PRATT 1.0 BROYD/PRATT, mixing<br>
> 1 1 2 iatom nlorb, lorb<br>
> 2 1 2 iatom nlorb, lorb<br>
> 0.1. Bext in T<br>
<br>
"0.1." is not a valid number (the program does not know what to do<br>
with the 2 dots.)<br>
<br>
PS: I'd recommend a much larger field. And be aware that the action<br>
acting on the orbital moment is only a crude onsite-approximation.<br>
<br>
<br>
<br>
> 0. 0. 1. direction of Bext in terms of<br>
<br>
<br>
> lattice vectors<br>
><br>
> However, after first cycle an error appeared as fllows;<br>
><br>
> forrtl: severe (59): list-directed I/O syntax error, unit 5, file<br>
> /home/akdas/Srimanta/CFG_mag/CFG_mag.inorb<br>
> Image PC Routine Line Source<br>
> orb 00000000004403FA Unknown Unknown Unknown<br>
> orb 000000000043DFF7 Unknown Unknown Unknown<br>
> orb 000000000040D590 init_ 188 init.f<br>
> orb 0000000000403A81 MAIN__ 103 main.f<br>
> orb 00000000004031F6 Unknown Unknown Unknown<br>
> libc.so.6 0000003E0FC1ED1D Unknown Unknown Unknown<br>
> orb 00000000004030E9 Unknown Unknown Unknown<br>
><br>
> > stop error<br>
><br>
> We guess there is some problem in our provided format of the input file!<br>
><br>
<br>
<br>
--<br>
<br>
P.Blaha<br>
--------------------------------------------------------------------------<br>
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
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</div></div></blockquote></div><br><br clear="all"><div><br></div>-- <br><div class="gmail_signature">Shamik Chakrabarti<br>Senior Research Fellow<br>Dept. of Physics & Meteorology<br>Material Processing & Solid State Ionics Lab<br>IIT Kharagpur<br>Kharagpur 721302<br>INDIA</div>
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