[Pw_forum] set_irr error during phonon calculation

[Kun Yin]

Hi, Eyvaz

I have modified "npert > 6" to "> 9" in set_irr.f90 file and
recompiled the ph.x program. The calculation runs without error
message any more.
Thank you!

Bests,
Kun

2010/11/1 Eyvaz Isaev <eyvaz_isaev at yahoo.com>:
> Hi,
>
> So, you got two different set of q-points with different symmetry.
> In fact, this is very famous error  and you should find the solution if search
> QE forum archive).
>
> Just have a look at set_irr.f90, find line with "npert > 6" (line 192 in QE 4.2)
> and then take more neprt (number of irreducible presentations). Do not forget
> recompile the phonon code.
>
> Bests,
> Eyvaz.
>
> -------------------------------------------------------------------
> Prof. Eyvaz Isaev,
> Department of Physics, Chemistry, and Biology (IFM), Linkoping University,
> Sweden
>
> Theoretical Physics Department, Moscow State Institute of Steel & Alloys,
> Russia,
>
> isaev at ifm.liu.se, eyvaz_isaev at yahoo.com
>
>
>
> ----- Original Message ----
> From: Kun Yin <kyin.cn at gmail.com>
> To: pw_forum at pwscf.org
> Sent: Mon, November 1, 2010 4:01:46 AM
> Subject: [Pw_forum] set_irr error during phonon calculation
>
> Dear Users,
>
> I did two similar phonon runs after a same scf calculation. The only
> difference between the two phonon calculations is the dimension of
> q-point mesh.
>
>    nq1=2,nq2=2,nq3=2 (in 1st ph.x run)
>    nq1=2,nq2=2,nq3=1 (in 2nd ph.x run)
>
> The first calculation was successful to finish, while the second one
> met the following error and stopped.
>
>    from set_irr: error# 2
>    npert > 6
>
> This problem seems different from someone have asked before which
> could be solved by increasing max_irr_dim value in phcom.f90 file.
> Actually I didn't find max_irr_dim in this file in QE version 4.2
> which I used.
>
> Any suggestions or help will be appreciated.
>
> Kun Yin
> Nanjing University,China
>
> Input of scf run:
>
> &CONTROL
>   calculation          =  'scf',
>   outdir               =  '/state/partition1/kyin',
>   prefix               =  'qe',
>   pseudo_dir           =  '/share/apps/qe_pseudo',
>   restart_mode         =  'from_scratch',
>   title                =  'qe',
>   verbosity            =  'high',
> /
>
> &SYSTEM
>   celldm(1)            =  1,
>   ecutrho              =  400,
>   ecutwfc              =  40,
>   ibrav                =  0,
>   nat                  =  20,
>   ntyp                 =  3,
>   nr1=60,nr2=60,nr3=90
> /
>
> &ELECTRONS
>   conv_thr             =  1.0d-9,
>   mixing_mode          =  'plain',
> /
>
> ATOMIC_SPECIES
>  Mg   24.305   Mg.pw91-np-van.UPF
>  Si   28.0855   Si.pw91-n-van.UPF
>  O   15.9994   O.pw91-van_ak.UPF
>
> K_POINTS automatic
>  4   4   2   0   0   0
>
> CELL_PARAMETERS (alat=  1.00000000)
>   7.646348501   0.000000000   0.000000000
>   0.000000000   8.393090445   0.000000000
>   0.000000000   0.000000000  11.365238746
>
> ATOMIC_POSITIONS (crystal)
> Mg       0.533728470   0.589922896   0.250000000
> Mg       0.466271530   0.410077104   0.750000000
> Mg       0.033728470   0.910077104   0.750000000
> Mg       0.966271530   0.089922896   0.250000000
> Si       0.500000000   0.000000000   0.500000000
>
> Si       0.500000000   0.000000000   0.000000000
> Si       0.000000000   0.500000000   0.500000000
> Si       0.000000000   0.500000000   0.000000000
> O        0.125931013   0.465888786   0.250000000
> O        0.874068987   0.534111214   0.750000000
> O        0.625931013   0.034111214   0.750000000
> O        0.374068987   0.965888786   0.250000000
> O        0.171733094   0.187375245   0.559982148
> O        0.828266906   0.812624755   0.440017852
> O        0.828266906   0.812624755   0.059982148
> O        0.171733094   0.187375245   0.940017852
> O        0.671733094   0.312624755   0.440017852
> O        0.328266906   0.687375245   0.559982148
> O        0.328266906   0.687375245   0.940017852
> O        0.671733094   0.312624755   0.059982148
>
> Input of phonon run:
> Phonons
> &inputph
>  amass(1)=24.3050,
>  amass(2)=28.0855,
>  amass(3)=15.9994,
>  prefix='qe',
>  outdir='/state/partition1/kyin'
>  fildyn='qe.dyn',
>  tr2_ph=1.0d-14,
>  ldisp=.true.
>  nq1=2,nq2=2,nq3=2
> /
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