<span class="gI"></span>
<style type="text/css">p { margin-bottom: 0.08in; }</style>
<p style="margin-bottom:0in">Dear all</p>
<p style="margin-bottom:0in">I'm using QE to calculate U-hubbard for
graphene. I've used 18 atom super cell which has hexagonal structure,
and linear response approach code, which is written by Dr.
cococcioni. I've modified cococcioni's shell scripts which has been
located at training part of QE website for graphene, but I've
confronted to some problem and I have some question about this cod as
well. I hope someone could answer me.</p>
<p style="margin-bottom:0in">Thanks in advance</p>
<p style="margin-bottom:0in">I prefer to propose my question at
first:</p>
<ul><li><p style="margin-bottom:0in">As you know in graphene pz orbital
which is perpendicular to graphene plane, and play the most
important role in transport and optical properties, isn't localized,
but that cod is written for localized orbital such as d, and f(at
least from my knowledge). can I use this cod for graphene?</p>
</li><li><p style="margin-bottom:0in">At atomic position file, the three
first line specifies the parameter cell. Is it important that
parameter cell to be cubic or it doesn't matter what it is?</p>
</li><li><p style="margin-bottom:0in">In this approach we can just
determine the on-site hubbard potential. f I tended to determine the
nearest neighbor and next nearest neighbor hubbard potential, how
would I do them by this code?</p>
<p style="margin-bottom:0in"></p>
<p style="margin-bottom:0in">And my problems are:</p>
</li><li><p style="margin-bottom:0in">when I calculated the U for super
cell dimension n=1-2, I obtained a negative U, which i think is
wrong because U have to be positive.</p>
</li><li><p style="margin-bottom:0in">When I changed the super cell
dimension to n=3,... I encountered to a problem which I mentioned
below. How can I over com to this problem. I would be grateful if
somebody could help me.
</p>
</li></ul>
<p style="margin-bottom:0in">*** glibc detected *** ./r.x: free():
invalid next size (normal): 0x09d29018 ***
</p>
<p style="margin-bottom:0in">======= Backtrace: =========
</p>
<p style="margin-bottom:0in">[0x82507db]
</p>
<p style="margin-bottom:0in">[0x825368b]
</p>
<p style="margin-bottom:0in">[0x81f4324]
</p>
<p style="margin-bottom:0in">[0x81f4299]
</p>
<p style="margin-bottom:0in">[0x805181d]
</p>
<p style="margin-bottom:0in">[0x804824a]
</p>
<p style="margin-bottom:0in">[0x823805d]
</p>
<p style="margin-bottom:0in">[0x8048131]
</p>
<p style="margin-bottom:0in">======= Memory map: ========
</p>
<p style="margin-bottom:0in">08048000-082c3000 r-xp 00000000 08:11
77561870
/home/nano2/mojtaba-work/plan/isolated-graphen/U-graphene/Ucalc/r.x
</p>
<p style="margin-bottom:0in">082c3000-082ce000 rwxp 0027b000 08:11
77561870
/home/nano2/mojtaba-work/plan/isolated-graphen/U-graphene/Ucalc/r.x
</p>
<p style="margin-bottom:0in">082ce000-088de000 rwxp 082ce000 00:00 0
</p>
<p style="margin-bottom:0in">09d23000-09d45000 rwxp 09d23000 00:00 0
</p>
<p style="margin-bottom:0in">55555000-556d2000 rwxp 55555000 00:00 0
</p>
<p style="margin-bottom:0in">55700000-55721000 rwxp 55700000 00:00 0
</p>
<p style="margin-bottom:0in">55721000-55800000 ---p 55721000 00:00 0
</p>
<p style="margin-bottom:0in">ffc05000-ffc2a000 rwxp 7ffffffd9000
00:00 0 [stack]
</p>
<p style="margin-bottom:0in">ffffe000-fffff000 r-xp ffffe000 00:00 0
</p>
<p style="margin-bottom:0in">forrtl: error (76): IOT trap signal
</p>
<br clear="all"><br>-- <br><div>-----</div><div>Mojtaba Rahimi (Mr.)<br>Master of science -condensed matter,</div><div> </div><div>Email: <a href="mailto:mrahimi93@gmail.com" target="_blank">mrahimi93@gmail.com</a> </div>
<div><br>Phone:+ 98-9134515197<br> <br></div><br>