dear all I have calculated gamma phonon frequencies of bilayer graphene. the mode symmetry in the ph.out is "C3_v", however that should be "D3d". i hope you would like to give me some help, thanks in advance !!
input files are below. scf.in<http://www.google.com/url?q=http%3A%2F%2Fscf.in%2F&sa=D&sntz=1&usg=AFQjCNH6vnWhRlF2i6tqcMhy5bFVE6PCVQ> &control calculation='scf', prefix='graphene', restart_mode='from_scratch', pseudo_dir = '/home/tanyci/work/espresso-4.3.2/pseudo', etot_conv_thr=1.0D-10, forc_conv_thr=1.0D-9, tstress=.true., tprnfor=.true., nstep=500, / &system ibrav=0, celldm(1)=4.66, nat=4, ecutwfc=60.0, ntyp=1 occupations='smearing' degauss=0.02 smearing='marzari-vanderbilt' / &electrons conv_thr = 1.D-12, mixing_beta = 0.3D0, / ATOMIC_SPECIES {alat} C 12.01100 C.pz-vbc.UPF CELL_PARAMETERS (alat=4.66000000){hexagonal} 0.999984012 0.000000000 0.000000000 -0.499992006 0.866011558 0.000000000 0.000000000 0.000000000 12.188495864 ATOMIC_POSITIONS (crystal) C 0.000000000 0.000000000 0.006040000 C 0.000000000 0.000000000 0.113900000 C 0.333333000 0.666670000 0.006040000 C 0.666667000 0.333330000 0.113900000 K_POINTS automatic 32 32 1 0 0 0 ph.in<http://www.google.com/url?q=http%3A%2F%2Fph.in%2F&sa=D&sntz=1&usg=AFQjCNHtUrBBVOqiZ96GljnN66hS_GAv7g> phonons of graphene at gamma &inputph tr2_ph=1.0d-14, prefix='graphene', epsil=.false., trans=.true., amass(1)=12.011 , fildyn='graphene.dyn_G', fildrho='graphene.drho_G', / 0.0 0.0 0.0 tanyci nankai university Tianjin China -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130107/89d93da6/attachment-0001.html
