[Pw_forum] phonon calculation crashes

[Eyvaz Isaev]

Dear Merlin,

This one is also a famous message, though I did heard about it since long time.

Well, this means you have more dimension for irreducible reperesentations that allowed by default, max_irr_dim=4. See phcom.f90 for sure.

So, you can just increase this parameter (up to a reasonable value 6, 8, ... ) in phcom.f90 and recompile ph.x.
Then it should work.

Bests,
Eyvaz.

-------------------------------------------------------------------
Prof. Eyvaz Isaev, 
Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, 
Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden 
Condensed Matter Theory Group, Uppsala University, Sweden 
Eyvaz.Isaev at fysik.uu.se, isaev at ifm.liu.se, eyvaz_isaev at yahoo.com


--- On Fri, 1/30/09, merlin meheut <meheut at impmc.jussieu.fr> wrote:

> From: merlin meheut <meheut at impmc.jussieu.fr>
> Subject: [Pw_forum] phonon calculation crashes
> To: "PWSCF Forum" <pw_forum at pwscf.org>
> Date: Friday, January 30, 2009, 6:19 AM
> Dear all,
> 
> I have had a strange crash on a phonon calculation, with
> version  
> 3.2.3: I have calculated the dynamical matrix of the
> structure at  
> gamma, at q-point (0;0.5;-0.5), both without problems, but
> I cannot  
> calculate the (0;0;-1) q-point without having this error:
> 
> 
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>       from set_irr : error #         2
>       npert > max_irr_dim
>    
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> 
> I don't know what this means. The structure I am
> calculating is very  
> big (80 atoms), so maybe it is related, I don't know.
> 
> Follows the input files:
> 
> --------------------------- scf input file:
>    pyrope    Pavese 1995 (30K) cubique centre
>   &control
>         calculation = 'scf',
>        restart_mode = 'from_scratch' ,
>              prefix = 'PYROPE',
>             disk_io = 'default' ,
>      pseudo_dir     = './',
>      outdir         = '/tmp/',
>      tprnfor        = .true.,
>      tstress        = .true.,
> /&end
> &system
>      ibrav =3, celldm(1)=21.9096,
>      nat =80, ntyp = 4, ecutwfc = 80.0
> /&end
>   &electrons
>     electron_maxstep = 60,
>            conv_thr = 1.d-7 ,
>         mixing_mode = 'plain',
>         startingwfc = 'atomic',
>         mixing_beta = 0.4,
>     diagonalization = 'david_overlap',
> /&end
> ATOMIC_SPECIES
>    Al   26.9815   Al.pbe2
>    Mg   23.9850   Mgpbe1_mt.ncpp
>    Si   27.9769   Si.pbe2
>    O    15.9949   O.pbe
> ATOMIC_POSITIONS crystal
> Si     0.62500000   0.62500000   0.25000000
> (...)
> 
> K_POINTS {crystal}
> 1
>   0.25 0.25 0.25 1
> -------------------------------------------------------------------
> 
> ------------------------------------------nscf input file:
> 
>   pyrope    Pavese 1995 (30K) cubique centre
>   &control
>         calculation = 'phonon',
>        restart_mode = 'from_scratch' ,
>              prefix = 'PYROPE',
>             disk_io = 'default' ,
>      pseudo_dir     = './',
>      outdir         = '/tmp/',
>      tprnfor        = .true.,
>      tstress        = .true.,
> /&end
> &system
>      ibrav =3, celldm(1)=21.9096,
>      nat =80, ntyp = 4, ecutwfc = 80.0
> /&end
>   &electrons
>     electron_maxstep = 60,
>            conv_thr = 1.d-7 ,
>         mixing_mode = 'plain',
>         startingwfc = 'atomic',
>         mixing_beta = 0.4,
>     diagonalization = 'david_overlap',
> /&end
> &phonon
> xqq(1)= 0.0000000, xqq(2)= 0.0000000, xqq(3)= -1.0000000
> /&end
> ATOMIC_SPECIES
>    Al   26.9815   Al.pbe2
>    Mg   23.9850   Mgpbe1_mt.ncpp
>    Si   27.9769   Si.pbe2
>    O    15.9949   O.pbe
> ATOMIC_POSITIONS crystal
> Si     0.62500000   0.62500000   0.25000000
> Si     0.87500000   0.87500000   0.75000000
> (....)
> 
> K_POINTS {crystal}
> 1
>   0.25 0.25 0.25 1
> -------------------------------------------------------------------
> 
> -----------------------ph input file:
> 
> Pyrope m2
>   &inputph
>    amass(1)=26.9815,
>    amass(2)=23.9850,
>    amass(3)=27.9769,
>    amass(4)=15.9949,
>    alpha_mix(1) = 0.7,
>     tr2_ph =  1.0D-16,
>     prefix='PYROPE',
>     fildyn='mat.strelD.bald.m3',
>     epsil =.false.,
>     trans =.true.,
>     zue = .false.,
>     outdir='/tmp/'
> /&end
> 0.0 0.0 -1.0000000
> -----------------------------------------------------
> 
> 
> Has anyone an idea on the importance or the origin of this
> error?
> 
> Thanks for any hints,
> 
> Best regards,
> 
> Merlin Meheut
> 
> ESS department at UCLA
> 
> 
> 
> 
> 
> 
> 
> 
> --
> Merlin Méheut
> professional adress:
> 595 Charles Young Drive East
> 3806 Geology Building
> Los Angeles, California 90095-1597
> United States of America
> tel: 310 825 7934
> cell phone: 310 893 4253
> 
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