<html><body><div style="color:#000; background-color:#fff; font-family:times new roman, new york, times, serif;font-size:14pt"><div id="yiv1670408046"><div><div style="color:#000;background-color:#fff;font-family:times new roman, new york, times, serif;font-size:14pt;"><div>Dear <span class="yiv1670408046tab">Q.E Users.</span></div><div style="color:rgb(0, 0, 0);font-size:18.6667px;font-family:times new roman, new york, times, serif;background-color:transparent;font-style:normal;"><span class="yiv1670408046tab">I
have a system of 4x4 graphene supercell, comprising 32 carbon
atoms. I sucessfully run all the calculations i.e scf,nscf and other
postprocessing such as DOS and PDOS. But the main problem i'm facing
currently is on the density of state. Usually, i consider zero to be my
fermi reference energy point in my ./dos.x input file, forexample,from
-10 and 10 as my Emin and Emax respectivily. For pristine graphene,i
expect to always see the dispersion at the </span><span class="yiv1670408046tab">zero </span><span class="yiv1670408046tab">vicinity,
showing a semi metallic behavior, but surprisingly, its always moving
away from zero to
around -2, in the valence band side which i knew is unsual for pristine
graphene. However, when i combine graphene with GaAs nanostructure, most
of the interesting properties interms of orbitals contributions (PDOS),
also resides on similar point -2. That is some of the contributions
that are supposed to be seen at the vicinity of the fermi level, now
moved to another point -2. Also, i consider changing the smearing from
marzari-vanderbilt to Fermi- Dirac, but similar
properties were observed. I decided to consider only 1x1, and 2x2
graphene supercell alone, still similar properties i observed also. In
fact, i even consider changing my pseudopotential from pw91 to
pbe.rrkjus still no progress. My
problem now, i don't know what really causes these shift from 0 to -2. <br></span></div><div style="color:rgb(0, 0, 0);font-size:18.6667px;font-family:times new roman, new york, times, serif;background-color:transparent;font-style:normal;"><span class="yiv1670408046tab">I attached one of my graphene scf input file for your verification and
advice.</span></div><div style="color:rgb(0, 0, 0);font-size:18.6667px;font-family:times new roman, new york, times, serif;background-color:transparent;font-style:normal;"><br><span class="yiv1670408046tab"></span></div><div style="color:rgb(0, 0, 0);font-size:18.6667px;font-family:times new roman, new york, times, serif;background-color:transparent;font-style:normal;"><span class="yiv1670408046tab"> &CONTROL<br> title = 'Graphene monolayer01',<br> prefix = 'Graph01',<br> calculation = 'scf' ,<br> restart_mode = 'from_scratch'
,<br> outdir = '/home/</span><span class="yiv1670408046tab">/???</span><span class="yiv1670408046tab">/espresso-4.1.2/bin/' ,<br> pseudo_dir = '/home/</span><span class="yiv1670408046tab">/???</span><span class="yiv1670408046tab">/???/espresso-4.1.2/upf_files/' ,<br> <br> tstress = .true. ,<br> tprnfor = .true.
,<br> /<br> &SYSTEM<br> ibrav = 4,<br> celldm(1) = 18.59490373,<br> celldm(3) = 1.80,<br> nat = 32,<br> ntyp = 1,<br> ecutwfc = 34.D0
,<br> tot_charge = 0.000000,<br> occupations = 'smearing' ,<br> degauss = 0.02 ,<br> smearing = 'fermi-dirac' ,<br> <br> /<br> &ELECTRONS<br> conv_thr = 1.D-8 ,<br> mixing_beta = 0.7D0
,<br> /<br>ATOMIC_SPECIES<br> C 12.00000 C.pw91-van_ak.UPF <br> <br>ATOMIC_POSITIONS (angstrom)<br>C 1.229999657 0.709326753 1.999999753<br>C 2.459999165 1.419486000 1.999999874<br>C 3.689999208 0.709327391 1.999999822<br>C 4.920000000 1.419486496 1.999999944<br>C 4.920000000 2.839880146 2.000000125<br>C 6.149999990 3.549976521 1.999999907<br>C 3.690000010 3.549976521 1.999999907<br>C
2.459999764 2.839879152 2.000000067<br>C 6.150000792 0.709327391 1.999999822<br>C 7.380000835 1.419486000 1.999999874<br>C 7.380000236 2.839879152 2.000000067<br>C 8.610000005 3.549975943 1.999999891<br>C 8.609999654 4.970023341 2.000000208<br>C 9.840000000 5.680120078 2.000000200<br>C 7.379999382 5.680120770 2.000000152<br>C 6.149999800 4.970024086 2.000000150<br>C
4.920000000 5.680121474 2.000000132<br>C 3.690000200 4.970024086 2.000000150<br>C 8.610000343 0.709326753 1.999999753<br>C 9.840000000 1.419485253 1.999999874<br>C 9.840000000 2.839878353 2.000000070<br>C 11.069999995 3.549975943 1.999999891<br>C 11.070000346 4.970023341 2.000000208<br>C 12.300000618 5.680120770 2.000000152<br>C 12.300001137 7.100514050 2.000000166<br>C 13.530000464
7.810673002 1.999999744<br>C 11.070000830 7.810672948 1.999999928<br>C 9.840000000 7.100514025 2.000000287<br>C 8.609999170 7.810672948 1.999999928<br>C 7.379998863 7.100514050 2.000000166<br>C 6.149999536 7.810673002 1.999999744<br>C 4.920000000 7.100514261 2.000000041<br> <br>K_POINTS automatic <br> 6 6 1 0 0 0 </span></div><div style="color:rgb(0, 0, 0);font-size:18.6667px;font-family:times new roman, new york, times, serif;background-color:transparent;font-style:normal;"><br><span
class="yiv1670408046tab"></span></div><div style="color:rgb(0, 0, 0);font-size:18.6667px;font-family:times new roman, new york, times, serif;background-color:transparent;font-style:normal;"><span class="yiv1670408046tab">Thank you for your kind response.</span></div><div style="color:rgb(0, 0, 0);font-size:18.6667px;font-family:times new roman, new york, times, serif;background-color:transparent;font-style:normal;"><br><span class="yiv1670408046tab"></span></div><div style="color:rgb(0, 0, 0);font-size:18.6667px;font-family:times new roman, new york, times, serif;background-color:transparent;font-style:normal;"><span class="yiv1670408046tab">Shamsu Abubakar</span></div><div style="color:rgb(0, 0, 0);font-size:18.6667px;font-family:times new roman, new york, times, serif;background-color:transparent;font-style:normal;"><span class="yiv1670408046tab">Postgraduate student<br></span></div><div style="color:rgb(0, 0, 0);font-size:18.6667px;font-family:times
new roman, new york, times, serif;background-color:transparent;font-style:normal;"><span class="yiv1670408046tab">Department of Physics</span></div><span class="yiv1670408046tab">University Putra Malaysia</span></div></div></div> <div id="slot_RS"><div id="RS"> </div></div><div id="slot_RS2"><div id="RS2"> </div></div>
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