<div dir="ltr"><div><div><div><div><div><div><div><div><div><div>dear all<br></div><br></div>I have calculated gamma phonon frequencies of bilayer graphene.<br></div>the mode symmetry in the ph.out is "C3_v", however that should be "D3d".<br>
</div>i hope you would like to give me some help, thanks in advance !!<br><br></div>input files are below.<br><br></div><a href="http://scf.in">scf.in</a><br><br>&control<br>    calculation='scf',<br>    prefix='graphene',<br>
    restart_mode='from_scratch',<br>    pseudo_dir = '/home/tanyci/work/espresso-4.3.2/pseudo',<br>    etot_conv_thr=1.0D-10,<br>    forc_conv_thr=1.0D-9,<br>    tstress=.true.,<br>    tprnfor=.true.,<br>    nstep=500,<br>
/<br>&system<br> ibrav=0,<br> celldm(1)=4.66,<br> nat=4,<br> ecutwfc=60.0,<br> ntyp=1<br> occupations='smearing'<br> degauss=0.02<br> smearing='marzari-vanderbilt'    <br>/<br>&electrons<br>     conv_thr = 1.D-12,<br>
     mixing_beta = 0.3D0,<br>/<br>ATOMIC_SPECIES {alat}<br> C  12.01100  C.pz-vbc.UPF<br>CELL_PARAMETERS (alat=4.66000000){hexagonal}<br>   0.999984012   0.000000000   0.000000000<br>  -0.499992006   0.866011558   0.000000000<br>
   0.000000000   0.000000000   12.188495864<br><br>ATOMIC_POSITIONS (crystal)<br>C        0.000000000   0.000000000   0.006040000<br>C        0.000000000   0.000000000   0.113900000<br>C        0.333333000   0.666670000   0.006040000<br>
C        0.666667000   0.333330000   0.113900000<br><br>K_POINTS automatic<br>  32 32 1  0 0 0<br><br></div><a href="http://ph.in">ph.in</a><br><br>phonons of graphene at gamma<br> &inputph<br>  tr2_ph=1.0d-14,<br>  prefix='graphene',<br>
  epsil=.false.,<br>  trans=.true.,<br>  amass(1)=12.011 ,<br>  fildyn='graphene.dyn_G',<br>  fildrho='graphene.drho_G',<br> /<br>0.0 0.0 0.0 <br><br><br>                    <br><br></div>                                                                                                                                                      tanyci<br>
</div>                                                                                                                                              nankai university<br></div>                                                                                                                                              Tianjin China<br>
</div>