[Pw_forum] set_irr.f90 in v5.0

[Andrea Dal Corso]

I think this is not a QE problem. In the definition of the direct
lattice vectors 

>    0.86602500 1.50000000 0.00000000
>   -0.86602500 1.50000000 0.00000000
>    0.00000000 0.00000000 8.66602500

there are too few digits in 0.86602500. This creates rotation matrices
that confuse the symmetry routines for the classification of the modes.

0.86602500 -> 0.866025403 fixes the problem.


HTH,

Andrea




On Tue, 2012-08-14 at 00:59 -0500, Jiseok Kim wrote:
> Dear, PW users
> 
> 
> I wonder if there is a progress or fix on the issue posted as below,
> 
> 
> http://www.democritos.it/pipermail/pw_forum/2012-July/024657.html
> 
> 
> I'm having the exactly same problem when I run the ph.x which did not
> happen in v4.3.
> I've tried to play around the threshold in set_irr.f90 (both line 258
> and 282 with 1.d-3, 1.d-2, 1.d-5) but it didn't help.
> What I could do was to set 'search_sym=.false.' then ph.x ran without
> error.
> But then mpi error happens when I run the matdyn.x to plot the
> dispersion..
> I have no idea if this relates with the  'search_sym=.false.'
> 
> 
> I run the working input files and parallel scheme previously used in
> v.4.3 as shown below.
> Thank you.
> 
> 
> 
> 
> pw.x
> =========================
> &control
>   calculation     = 'scf',
>   restart_mode    = 'from_scratch',
>   prefix          = '$NAME',
>   pseudo_dir      = '$PSEUDO_DIR/',
>   outdir          = '$OUT_DIR/',
>   wf_collect      = .TRUE.
>   tstress         = .TRUE.
>   tprnfor         = .TRUE.
>   etot_conv_thr   = 1.d-5
>   forc_conv_thr   = 1.d-4
> /
> &system
>   ibrav           = 0,
>   celldm(1)       = 2.687
>   nat             = 2,
>   ntyp            = 1,
>   ecutwfc         = 45.0,
>   ecutrho         = 450.0,
>   occupations     = 'smearing',
>   smearing        = 'mp',
>   degauss         = 0.03,
> /
> &electrons
>   diagonalization = 'cg',
>   mixing_mode     = 'plain',
>   mixing_beta     = 0.7,
>   conv_thr        = 1.0d-8,
> /
> ATOMIC_SPECIES
> C  12.0107 C.pbe-rrkjus.UPF
> CELL_PARAMETERS
>    0.86602500 1.50000000 0.00000000
>   -0.86602500 1.50000000 0.00000000
>    0.00000000 0.00000000 8.66602500
> ATOMIC_POSITIONS (alat)
> C        0.000000000   1.000000000   0.000000000
> C        0.000000000   2.000000000   0.000000000
> K_POINTS automatic
> 8 8 1 0 0 0 
> ======================
> 
> 
> 
> 
> ph.x
> ======================
>  &inputph
>   tr2_ph    = 1.d-14,
>   prefix    = '$NAME',
>   outdir    = '$OUT_DIR/',
>   fildyn    = '$NAME.dyn',
>   ldisp     = .true.,
>   nq1       = 8,
>   nq2       = 8,
>   nq3       = 1, 
>   amass(1)  = 12.0107,
> ======================
> 
> 
> q2r.x
> ======================
>  &input
>    fildyn  = '$NAME.dyn' 
>    flfrc   = '$NAME.881.fc'
>    zasr    = 'simple'
> ======================
> 
> 
> 
> 
> matdyn.x
> ======================
>  &input
>    asr       = 'crystal'   
>    amass(1)  = 12.0107,
>    flfrc     = '$NAME.881.fc'
>    flfrq     = '$NAME.freq'
>    flvec     = 'matdyn.modes'
>    q_in_band_form=.TRUE.
> /
> 4
>   0.000000 0.000000 0.000000 50 !G
>   0.288675 0.166666 0.000000 30 !M
>   0.192450 0.333333 0.000000 50 !K
>   0.000000 0.000000 0.000000 50 !G
> ======================
> 
> 
> 
> 
> 
> 
> JISEOK KIM, Ph.D.
> Postdoctoral Research Associate
> Department of Materials Science and Engineering
> University of Texas at Dallas
> 800 W. Campbell Rd. RL10
> Richardson, TX 75080
> (413)386-6285
> 
> _______________________________________________
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> Pw_forum at pwscf.org
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-- 
Andrea Dal Corso                    Tel. 0039-040-3787428
SISSA, Via Bonomea 265              Fax. 0039-040-3787249
I-34136 Trieste (Italy)             e-mail: dalcorso at sissa.it