<div dir="ltr"><div><div>Thank you Sir,<br></div>I want to calculate band structure of the ferromagnetic case and for that, I did grep :FER on the terminal and got below :FER to put it in test.insp file: <br></div><br><div>test.scf::FER : F E R M I - ENERGY(TETRAH.M.)= 0.3350273603 >> TETRAH.M. should be tetrahedron method as far as I know.</div><div>test.scf2dn::FER : F E R M I - ENERGY(TETRAH.M.)= 0.3350273603<br>test.scf2up::FER : F E R M I - ENERGY = 0.3352399683<br><br></div><div>On w2web, I am getting only two :FER (on first and last two rows) and there is no :FER for -dn (middle row) whether I do it is for -up or -dn spin on w2web.</div><div><br></div><div>So this made me curious (to verify terminal :FER and :FER from w2web) for a confirmation from the forum whether I need to use both :FER of only :FER from the 1st row is enough?.</div><div><br></div><div><br></div><div>I changed RKMAX from 8 to 6.5 for a test purpose after 1st cycle and changed nothing else.<br></div><div><br></div><div>Is it now clear for understanding?</div><div><br></div><div><br></div><div><br></div></div><div class="gmail_extra"><br><div class="gmail_quote">On Wed, Jan 3, 2018 at 4:45 PM, Peter Blaha <span dir="ltr"><<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">What does it have to do with case.insp ?????<br>
<br>
case.inst only provides a definition of a "starting density".<br>
<br>
Then you do your scf cycle.<br>
<br>
Did you change case.in2 during the scf cycles ? I'm not sure I understand why you have (TETRAH.M.) not in all cases ?<br>
<br>
In any case, look into the files, if something is unclear, not just doing a grep. There might be additional information and such situations may occur for a half-magnetic ferromagnet.<div><div class="h5"><br>
<br>
On 01/03/2018 11:11 AM, fatima DFT wrote:<br>
</div></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><div class="h5">
<br>
Dear Users,<br>
<br>
I have a small doubt about the creation of case.insp.<br>
<br>
on the terminal, I am getting below three :FER<br>
<br>
test.scf::FER : F E R M I - ENERGY(TETRAH.M.)= 0.3350273603<br>
test.scf2dn::FER : F E R M I - ENERGY(TETRAH.M.)= 0.3350273603<br>
test.scf2up::FER : F E R M I - ENERGY = 0.3352399683<br>
<br>
<br>
<br>
Should I make two case.insp for -up and -dn case as fermi for both is not same???<br>
<br>
or I simply take :FER given in first row: 0.3350273603 for both cases??<br>
<br>
<br>
<br>
Thanks and regards<br>
<br>
<br>
Fatima<br>
<br>
<br>
<br></div></div>
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