<div dir="ltr">Dear QE users,<br>I am new to QE and need your help. I am making scf input file for graphene. Please see the following list of commands. I need to know that do we need to saturate the edge atoms with hydrogen for proper optimization or not? I am pre-optimizing it with Avogadro (with saturating it), but it is not happening. Please let me know what should be done. Also I don't know how to set "celldm(1)". I just know the cell parameters and atomic positions. In addition how should I add vacuum space below and above the sheet? <br>
<br> &CONTROL<br> title = Graphene-128 ,<br> calculation = 'scf' ,<br> max_seconds = 99999999999 ,<br> restart_mode = 'from_scratch' ,<br>
wf_collect = .true. ,<br> outdir = '/home/sid/Desktop/QE/' ,<br> wfcdir = '/home/sid/Desktop/QE/' ,<br> pseudo_dir = '/home/sid/Desktop/QE/' ,<br>
lkpoint_dir = .false. ,<br> etot_conv_thr = 200 ,<br> forc_conv_thr = 1 ,<br> tprnfor = .true. ,<br> /<br> &SYSTEM<br> ibrav = 0,<br>
celldm(1) = 17.04,<br> nat = 128,<br> ntyp = 1,<br> ecutwfc = 200 ,<br> ecutrho = 100 ,<br> nosym = .true. ,<br>
nosym_evc = .true. ,<br> noinv = .true. ,<br> smearing = 'gaussian' ,<br> nspin = 1 ,<br> ecutfock = 100 ,<br> /<br>
&ELECTRONS<br> conv_thr = 1.0d-10 ,<br> mixing_beta = 0.01 ,<br> /<br>CELL_PARAMETERS angstrom <br> 17.040000000 0.000000000 0.000000000 <br> -0.000000000 19.676100000 0.000000000 <br>
-0.000000000 -0.000000000 10.000000000 <br>ATOMIC_SPECIES<br> C 12.01070 C.pz-rrkjus.UPF <br>ATOMIC_POSITIONS angstrom <br> C 15.722520000 0.834730000 5.619990000 <br> C 16.356730000 2.009200000 5.615300000 <br>
C 15.576260000 3.299230000 5.553680000 <br> C 16.261880000 4.515780000 5.517120000 <br> C 15.560930000 5.719480000 5.429420000 <br> C 16.324780000 7.053610000 5.405830000 <br>
C 15.491390000 8.240360000 4.989750000 <br> C 16.087340000 9.556080000 4.662570000 <br> C 15.489550000 10.503400000 4.629030000 <br> C 16.131110000 11.745140000 4.583320000 <br>
C 15.414480000 12.947870000 4.597170000 <br> C 16.072830000 14.205500000 4.084620000 <br> C 15.275500000 15.229760000 3.777390000 <br> C 15.797890000 16.477710000 3.206330000 <br>
C 15.038210000 17.575620000 3.195510000 <br> C 15.585370000 18.852810000 2.627500000 <br> C 13.489380000 2.052160000 5.513920000 <br> C 14.180750000 3.265630000 5.518670000 <br>
C 13.469720000 4.464600000 5.459800000 <br> C 14.165530000 5.671040000 5.406180000 <br> C 13.441290000 6.845010000 5.243540000 <br> C 14.168320000 8.111880000 4.912640000 <br>
C 13.299200000 9.207730000 4.444270000 <br> C 14.092820000 10.502450000 4.631750000 <br> C 13.413730000 11.706170000 4.804660000 <br> C 14.033690000 12.957960000 4.818930000 <br>
C 13.431160000 13.927640000 4.860700000 <br> C 13.794070000 15.081980000 3.962150000 <br> C 13.160820000 16.419400000 4.256050000 <br> C 13.715860000 17.564480000 3.843170000 <br>
C 12.994000000 18.835360000 4.027540000 <br> C 14.225560000 0.713430000 5.561950000 <br> C 11.404290000 0.840590000 5.375470000 <br> C 12.094940000 2.051970000 5.435390000 <br>
C 11.386130000 3.254650000 5.398500000 <br> C 12.073320000 4.469310000 5.408990000 <br> C 11.362860000 5.672720000 5.352430000 <br> C 12.048050000 6.886110000 5.256210000 <br>
C 11.367130000 8.111760000 5.205670000 <br> C 11.933630000 9.111270000 5.087850000 <br> C 11.161050000 10.374320000 4.871970000 <br> C 11.940840000 11.632890000 5.063660000 <br>
C 11.362750000 12.761890000 5.442900000 <br> C 12.089590000 14.041030000 5.567450000 <br> C 11.146900000 15.138170000 5.101270000 <br> C 11.862200000 16.443450000 5.014540000 <br>
C 10.999210000 17.575660000 4.577440000 <br> C 11.694980000 18.850490000 4.338450000 <br> C 9.305820000 2.032000000 5.227730000 <br> C 9.992220000 3.243630000 5.317940000 <br>
C 9.281890000 4.444980000 5.315870000 <br> C 9.967060000 5.658340000 5.349840000 <br> C 9.255250000 6.856500000 5.409120000 <br> C 9.975300000 8.052830000 5.411670000 <br>
C 9.238530000 9.190290000 5.726540000 <br> C 9.918370000 10.394910000 5.718080000 <br> C 9.250510000 11.590760000 5.948460000 <br> C 9.900120000 12.796940000 5.732720000 <br>
C 9.258380000 14.023560000 5.622120000 <br> C 10.001000000 15.157210000 5.262770000 <br> C 9.254590000 16.330310000 5.058180000 <br> C 9.906830000 17.533290000 4.747070000 <br>
C 9.183750000 18.715690000 4.588590000 <br> C 10.014360000 0.829930000 5.252760000 <br> C 7.240440000 0.826280000 4.875410000 <br> C 7.919380000 2.030180000 5.066370000 <br>
C 7.212770000 3.234560000 5.065830000 <br> C 7.889200000 4.442970000 5.232900000 <br> C 7.178110000 5.643420000 5.297300000 <br> C 7.852570000 6.852490000 5.463290000 <br>
C 7.111460000 8.026180000 5.659000000 <br> C 7.856600000 9.179120000 5.898820000 <br> C 7.199560000 10.372960000 6.169130000 <br> C 7.883340000 11.588850000 6.161270000 <br>
C 7.221280000 12.796410000 5.970120000 <br> C 7.862590000 14.002130000 5.675890000 <br> C 7.117040000 15.136260000 5.334670000 <br> C 7.850550000 16.321560000 5.153730000 <br>
C 7.152110000 17.532650000 5.076420000 <br> C 7.805620000 18.725950000 4.776310000 <br> C 5.168580000 2.041050000 4.589270000 <br> C 5.835190000 3.241370000 4.845280000 <br>
C 5.135800000 4.449910000 4.845810000 <br> C 5.792090000 5.650890000 5.141460000 <br> C 5.083570000 6.855040000 5.227800000 <br> C 5.706050000 8.070780000 5.572560000 <br>
C 5.114400000 9.072290000 5.674480000 <br> C 5.698350000 10.308500000 6.311580000 <br> C 5.090820000 11.568320000 5.753780000 <br> C 5.776010000 12.694540000 5.603060000 <br>
C 5.180880000 13.866280000 4.923890000 <br> C 5.968820000 15.119800000 5.254150000 <br> C 5.289750000 16.356370000 4.750380000 <br> C 6.062310000 17.547500000 5.208420000 <br>
C 5.375850000 18.706720000 5.792170000 <br> C 5.868200000 0.834060000 4.625110000 <br> C 3.122590000 0.706180000 3.972890000 <br> C 3.810230000 2.038940000 4.268530000 <br>
C 3.120800000 3.250680000 4.199320000 <br> C 3.781220000 4.440720000 4.508220000 <br> C 3.086100000 5.646210000 4.461480000 <br> C 3.732190000 6.802470000 4.884810000 <br>
C 2.932560000 8.059960000 5.014840000 <br> C 3.606460000 9.150340000 5.741550000 <br> C 2.944290000 10.445580000 5.272740000 <br> C 3.661170000 11.641090000 5.295640000 <br>
C 3.083100000 12.884600000 5.003540000 <br> C 3.674620000 13.865320000 5.089600000 <br> C 3.030340000 15.177600000 4.705970000 <br> C 3.825140000 16.397540000 5.093560000 <br>
C 3.253690000 17.486040000 5.625480000 <br> C 4.054690000 18.671020000 5.970040000 <br> C 1.054790000 2.008520000 3.477320000 <br> C 1.776860000 3.287390000 3.824080000 <br>
C 1.101080000 4.505410000 3.731870000 <br> C 1.751180000 5.697370000 4.053650000 <br> C 1.012290000 7.029190000 3.874520000 <br> C 1.693440000 8.191510000 4.545890000 <br>
C 1.032580000 9.502600000 4.698030000 <br> C 1.611430000 10.443110000 4.855210000 <br> C 0.986210000 11.677480000 4.677890000 <br> C 1.694580000 12.873880000 4.816020000 <br>
C 0.909360000 14.117840000 5.147140000 <br> C 1.600690000 15.254060000 5.143710000 <br> C 1.016000000 16.512880000 5.616060000 <br> C 1.802090000 17.562760000 5.857990000 <br>
C 1.193020000 18.839560000 6.360310000 <br> C 1.686490000 0.835000000 3.549300000 <br>K_POINTS automatic <br> 4 4 1 1 1 1 <br><br>Any help would be appreciated.<br><br>Kind Regards,<br clear="all">
<br>-- <br><div dir="ltr"><div dir="ltr"><span style="color:rgb(204,0,0)"><span style="color:rgb(153,0,255)"><b>Dr. Siddheshwar chopra,</b></span><br></span><span style="color:rgb(116,27,71)"><i>M.Sc., Ph.D (Physics)<br>Assistant Professor (Physics),<br>
</i></span></div><span style="color:rgb(116,27,71)"><i>Amity University, Noida, India.</i></span><span style="color:rgb(116,27,71)"><i><br></i></span><br></div>
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