Dear Dr. Gabriele Sclauzero, Thank you for the valuable inputs regarding addition of vacuum. Sir, I am unable to understand how to add VACUUM in the input file of PWscf. While using PWGUI, I need to enter cell parameters only when ibrav=0. Here I understand that I could add vacuum in z-direction. But if I use ibrav=4, then I am only supposed to add atomic positions. This is what I am unable to understand. How do I enter vacuum in this case. I use AVOGADRO to draw the geometry. Any help would be welcomed.
Kind Regards, On Thu, Jul 3, 2014 at 6:18 PM, Sclauzero Gabriele < gabriele.sclauzero at mat.ethz.ch> wrote: > > Dear Siddheshwar Chopra, > > Do you want to study a graphene flake or an infinite graphene layer. > In the first case you need to saturate edges with H, and add enough vacuum > both within the plane of the flake and out of the plane (remember that the > code uses periodic boundary conditions in all three directions). > In the second case, you don't need to saturate and you can just use the > graphene unit cell with 2 atoms per cell. A vacuum layer is needed to > separate the graphene plane by its periodic replicas along the out of plane > direction. > > > HTH > > > GS > > > > Dear QE users, > 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? > > &CONTROL > title = Graphene-128 , > calculation = 'scf' , > max_seconds = 99999999999 , > restart_mode = 'from_scratch' , > wf_collect = .true. , > outdir = '/home/sid/Desktop/QE/' , > wfcdir = '/home/sid/Desktop/QE/' , > pseudo_dir = '/home/sid/Desktop/QE/' , > lkpoint_dir = .false. , > etot_conv_thr = 200 , > forc_conv_thr = 1 , > tprnfor = .true. , > / > &SYSTEM > ibrav = 0, > celldm(1) = 17.04, > nat = 128, > ntyp = 1, > ecutwfc = 200 , > ecutrho = 100 , > nosym = .true. , > nosym_evc = .true. , > noinv = .true. , > smearing = 'gaussian' , > nspin = 1 , > ecutfock = 100 , > / > &ELECTRONS > conv_thr = 1.0d-10 , > mixing_beta = 0.01 , > / > CELL_PARAMETERS angstrom > 17.040000000 0.000000000 0.000000000 > -0.000000000 19.676100000 0.000000000 > -0.000000000 -0.000000000 10.000000000 > ATOMIC_SPECIES > C 12.01070 C.pz-rrkjus.UPF > ATOMIC_POSITIONS angstrom > C 15.722520000 0.834730000 5.619990000 > C 16.356730000 2.009200000 5.615300000 > C 15.576260000 3.299230000 5.553680000 > C 16.261880000 4.515780000 5.517120000 > C 15.560930000 5.719480000 5.429420000 > C 16.324780000 7.053610000 5.405830000 > C 15.491390000 8.240360000 4.989750000 > C 16.087340000 9.556080000 4.662570000 > C 15.489550000 10.503400000 4.629030000 > C 16.131110000 11.745140000 4.583320000 > C 15.414480000 12.947870000 4.597170000 > C 16.072830000 14.205500000 4.084620000 > C 15.275500000 15.229760000 3.777390000 > C 15.797890000 16.477710000 3.206330000 > C 15.038210000 17.575620000 3.195510000 > C 15.585370000 18.852810000 2.627500000 > C 13.489380000 2.052160000 5.513920000 > C 14.180750000 3.265630000 5.518670000 > C 13.469720000 4.464600000 5.459800000 > C 14.165530000 5.671040000 5.406180000 > C 13.441290000 6.845010000 5.243540000 > C 14.168320000 8.111880000 4.912640000 > C 13.299200000 9.207730000 4.444270000 > C 14.092820000 10.502450000 4.631750000 > C 13.413730000 11.706170000 4.804660000 > C 14.033690000 12.957960000 4.818930000 > C 13.431160000 13.927640000 4.860700000 > C 13.794070000 15.081980000 3.962150000 > C 13.160820000 16.419400000 4.256050000 > C 13.715860000 17.564480000 3.843170000 > C 12.994000000 18.835360000 4.027540000 > C 14.225560000 0.713430000 5.561950000 > C 11.404290000 0.840590000 5.375470000 > C 12.094940000 2.051970000 5.435390000 > C 11.386130000 3.254650000 5.398500000 > C 12.073320000 4.469310000 5.408990000 > C 11.362860000 5.672720000 5.352430000 > C 12.048050000 6.886110000 5.256210000 > C 11.367130000 8.111760000 5.205670000 > C 11.933630000 9.111270000 5.087850000 > C 11.161050000 10.374320000 4.871970000 > C 11.940840000 11.632890000 5.063660000 > C 11.362750000 12.761890000 5.442900000 > C 12.089590000 14.041030000 5.567450000 > C 11.146900000 15.138170000 5.101270000 > C 11.862200000 16.443450000 5.014540000 > C 10.999210000 17.575660000 4.577440000 > C 11.694980000 18.850490000 4.338450000 > C 9.305820000 2.032000000 5.227730000 > C 9.992220000 3.243630000 5.317940000 > C 9.281890000 4.444980000 5.315870000 > C 9.967060000 5.658340000 5.349840000 > C 9.255250000 6.856500000 5.409120000 > C 9.975300000 8.052830000 5.411670000 > C 9.238530000 9.190290000 5.726540000 > C 9.918370000 10.394910000 5.718080000 > C 9.250510000 11.590760000 5.948460000 > C 9.900120000 12.796940000 5.732720000 > C 9.258380000 14.023560000 5.622120000 > C 10.001000000 15.157210000 5.262770000 > C 9.254590000 16.330310000 5.058180000 > C 9.906830000 17.533290000 4.747070000 > C 9.183750000 18.715690000 4.588590000 > C 10.014360000 0.829930000 5.252760000 > C 7.240440000 0.826280000 4.875410000 > C 7.919380000 2.030180000 5.066370000 > C 7.212770000 3.234560000 5.065830000 > C 7.889200000 4.442970000 5.232900000 > C 7.178110000 5.643420000 5.297300000 > C 7.852570000 6.852490000 5.463290000 > C 7.111460000 8.026180000 5.659000000 > C 7.856600000 9.179120000 5.898820000 > C 7.199560000 10.372960000 6.169130000 > C 7.883340000 11.588850000 6.161270000 > C 7.221280000 12.796410000 5.970120000 > C 7.862590000 14.002130000 5.675890000 > C 7.117040000 15.136260000 5.334670000 > C 7.850550000 16.321560000 5.153730000 > C 7.152110000 17.532650000 5.076420000 > C 7.805620000 18.725950000 4.776310000 > C 5.168580000 2.041050000 4.589270000 > C 5.835190000 3.241370000 4.845280000 > C 5.135800000 4.449910000 4.845810000 > C 5.792090000 5.650890000 5.141460000 > C 5.083570000 6.855040000 5.227800000 > C 5.706050000 8.070780000 5.572560000 > C 5.114400000 9.072290000 5.674480000 > C 5.698350000 10.308500000 6.311580000 > C 5.090820000 11.568320000 5.753780000 > C 5.776010000 12.694540000 5.603060000 > C 5.180880000 13.866280000 4.923890000 > C 5.968820000 15.119800000 5.254150000 > C 5.289750000 16.356370000 4.750380000 > C 6.062310000 17.547500000 5.208420000 > C 5.375850000 18.706720000 5.792170000 > C 5.868200000 0.834060000 4.625110000 > C 3.122590000 0.706180000 3.972890000 > C 3.810230000 2.038940000 4.268530000 > C 3.120800000 3.250680000 4.199320000 > C 3.781220000 4.440720000 4.508220000 > C 3.086100000 5.646210000 4.461480000 > C 3.732190000 6.802470000 4.884810000 > C 2.932560000 8.059960000 5.014840000 > C 3.606460000 9.150340000 5.741550000 > C 2.944290000 10.445580000 5.272740000 > C 3.661170000 11.641090000 5.295640000 > C 3.083100000 12.884600000 5.003540000 > C 3.674620000 13.865320000 5.089600000 > C 3.030340000 15.177600000 4.705970000 > C 3.825140000 16.397540000 5.093560000 > C 3.253690000 17.486040000 5.625480000 > C 4.054690000 18.671020000 5.970040000 > C 1.054790000 2.008520000 3.477320000 > C 1.776860000 3.287390000 3.824080000 > C 1.101080000 4.505410000 3.731870000 > C 1.751180000 5.697370000 4.053650000 > C 1.012290000 7.029190000 3.874520000 > C 1.693440000 8.191510000 4.545890000 > C 1.032580000 9.502600000 4.698030000 > C 1.611430000 10.443110000 4.855210000 > C 0.986210000 11.677480000 4.677890000 > C 1.694580000 12.873880000 4.816020000 > C 0.909360000 14.117840000 5.147140000 > C 1.600690000 15.254060000 5.143710000 > C 1.016000000 16.512880000 5.616060000 > C 1.802090000 17.562760000 5.857990000 > C 1.193020000 18.839560000 6.360310000 > C 1.686490000 0.835000000 3.549300000 > K_POINTS automatic > 4 4 1 1 1 1 > > Any help would be appreciated. > > Kind Regards, > > -- > Dr. Siddheshwar chopra, > M.Sc., Ph.D (Physics) > Assistant Professor (Physics), > Amity University, Noida, India. > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org<mailto:Pw_forum at pwscf.org> > http://pwscf.org/mailman/listinfo/pw_forum > > > Dr. Gabriele Sclauzero > Materials Theory - ETHZ > ETH Zurich, HIT G 43.2 > Wolfgang-Pauli-Str. 27 > 8093 Z?rich, Switzerland > > Phone +41 44 633 94 10 > Fax +41 44 633 14 59 > gabriele.sclauzero at mat.ethz.ch<mailto:gabriele.sclauzero at mat.ethz.ch> > www.theory.mat.ethz.ch > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- *Dr. Siddheshwar chopra,* *M.Sc., Ph.D (Physics)Assistant Professor (Physics),* *Amity University, Noida, India.* -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140704/7244f361/attachment.html
