[Pw_forum] phonon calculation crashes
merlin meheut
meheut at impmc.jussieu.fr
Wed Feb 18 01:04:54 CET 2009
Dear all,
thank you very much for your help. The calculation, which took one
week, went finally fine. The maximum dimension of irreducible
representations in the case of this system is 3 at gamma but 6 for the
0 0 -1 q-point, in case you would like to know.
Thanks again,
Merlin
ESS department at UCLA
Quoting Stefano Baroni <baroni at sissa.it>:
> I am a bit confused. I thought that the maximum dimension of any
> irrep of any point group compatible with lattice translations was
> 3. The number 4 may arise form complications with non-symmorphic
> groups (such as at the X point of the diamond structure), which I
> used to me kind of familiar with, but that I do not remember any
> longer. I am surprised that the need of any irrep larger that 4 may
> ever arise, but this surprise may well be due to the rustiness of
> my knowledge in group theory - Cheers - Stefano B
>
> On Jan 30, 2009, at 10:45 AM, Eyvaz Isaev wrote:
>
>> 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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>>
>>
>>
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>
> ---
> Stefano Baroni - SISSA & DEMOCRITOS National Simulation Center - Trieste
> http://www.sissa.it/~baroni / [+39] 040 3787 406 (tel) -528 (fax) /
> stefanobaroni (skype)
>
> La morale est une logique de l'action comme la logique est une
> morale de la pensée - Jean Piaget
>
> Please, if possible, don't send me MS Word or PowerPoint attachments
> Why? See: http://www.gnu.org/philosophy/no-word-attachments.html
>
>
>
>
>
>
>
--
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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