Dear Tanyci,
I am very pleased of your interest in the Quantum ESPRESSO software and even
flattered for the choice of your nickname. However, I would like to inform you
that "quantum espresso" is a registered mark, owned by the Quantum ESPRESSO
Foundation (QEF, http://foundation.quantum-espresso.org). I am not sure that
the use of your chosen nickname does not infringe the terms of the mark
registration, but I think it is not worth investigating the legal terms of this
matter. I would only like to make you notice that the QEF is a non profit
organization whose only mission is to foster the development, distribution, and
openness of the QE software. I believe that it is in the interest of the entire
QE community that the use of the QE marks and logos are reserved to a
community-oriented use, and i would like to kindly ask you to choose a
different nickname for yourself, reflecting more your own identity than your
enthusiasm for Quantum ESPRESSO (which is shared by many users, and certainly
by myself!).
Hope you do not feel hurt by this request, and I wish you a most happy and
successful 2013!
All the best,
Stefano B
On Jan 7, 2013, at 11:27 AM, espresso quantum wrote:
> 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
>
> &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
>
> 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
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
---
Stefano Baroni - http://stefano.baroni.me, stefanobaroni (skype)
on leave of absence from SISSA, Trieste, presently at the Department of
Materials, EPF Lausanne (until March 2013)
I believe in the despotism of human life and happiness against the liberty of
money and possessions - John Steinbeck
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