Dear BENYAHIA NEZHA,
Did you try without shifting the k points, so without k1 = k2 = k3? If I
have understood correctly shifting the k points laterally away from the
Gamma point in a hexagonal cell is not recommendable as the results grid
of k points has a lower symmetry than the hexagonal one (for more details
one can read my ancient PhD thesis, in particular the Appendices ;).
Greetings,
apsi
PS You have a very creative way of creating home directories, or even
users - one for each job? ;)
-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
Institut f?r Chemie der Universit?t Z?rich, CH-8057 Z?rich
Tel: +41 44 63 54 497 / Mobile: +41 79 71 90 935
On Mon, 21 Apr 2014, BENYAHIA NEZHA wrote:
> I'd like to calculate phonon frequencies of compound InAs on the Wurtzite
> structure, using the input files that i pasted below, the Scf
> calculation was done normally, however phonons calculation crashes and
> display me this error message on the output file.
> ?
>
> ???? This q-mesh breaks symmetry!
> ???? Try to choose different nq1, nq2, nq3
> ???? You can also continue by setting search_sym=.false.
> ???? but be careful because q2r will not work
>
> ?%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> ???? Error in routine q_points (1):
> ???? q-mesh breaks symmetry
> ?%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
> When i took (nq1, nq2, nq3)=(4 4 4) it worked, but according to my knowledge
> when we are on the wurtzite structure nq1=nq2?nq3. I'd like
> also to understand how to choose (nq1, nq2, nq3). I really appreciate if
> anyone can help me to find out the problems.
>
> input files:
> ?&control
> ??? calculation='scf'
> ??? restart_mode='from_scratch',
> ??? tstress = .true.
> ??? tprnfor = .true.
> ??? prefix='InAs2h',
> ??? pseudo_dir = '/home/InAs.lda/Pseudo',
> ??? outdir='/home/InAs.lda/Temp'
> ?/
> ?&system
> ??? ibrav=? 4, celldm(1) =8.00,celldm(3) =1.633, nat= 4, ntyp= 2,
> ??? ecutwfc =60.0,
> ?/
> ?&electrons
> ??? diagonalization='david'
> ??? conv_thr =1.0e-7
> ??? mixing_beta = 0.7
> ?/
> ATOMIC_SPECIES
> ?In?? 114.818 In.PZ.UPF
> ?As?? 74.9216 As.PZ.UPF
> ATOMIC_POSITIONS crystal
> In? 0.00000000 0.00000000 0.00000000
> In? 0.33333333 0.66666667 0.50000000
> As? 0.00000000 0.00000000 0.37500000
> As? 0.33333333 0.66666667 0.87500000
>
> K_POINTS (automatic)
> ?4 4 3 1 1 1
>
> phonons of InAs
> ?&inputph
> ? tr2_ph=1.0d-14,
> ? prefix='InAs',
> ? ldisp=.true.,
> ? nq1=4, nq2=4, nq3=3
> ? amass(1)=114.818,
> ? amass(2)=74.9216,
> ??? outdir='/home/InAs.lda/Temp/',
> ? fildyn='InAs.dyn',
> ?/
>
>
>
