[Pw_forum] electron-phonon calculation stucks
Nadeem Natt
nadeemnatt1 at gmail.com
Thu Jul 27 12:09:16 CEST 2017
Thank you Isaiah for your response.
I am very new to el-ph calculations. By solving examples it seems that by
splitting calculation along irreps calculates phonon dynamical matrices
only not electron-phonon interactions for that specific modes until it runs
ph.x with *recover=.true.* flag, after calculation of all irrep for each
q-points. Is there any way to calculate el-ph interaction as well along
with dynamical matrices for single irrep?
Apparently after calculation of dynamical matrices it should not take very
long to calculate el-ph interaction but in my case it is not going even
after 5*time_for_dynamical_matrices for one q-point. So it seems that
problem lie after calculation of dynamical matrices and when it calculates
el-ph interactions. like my output stays at
* freq (174 -174) = 2208.9 [cm-1] --> B_g R
freq (175 -175) = 2210.2 [cm-1] --> A_g R freq
(176 -176) = 2221.8 [cm-1] --> B_g R freq (177
-177) = 2226.9 [cm-1] --> A_g R freq (178 -178)
= 2246.6 [cm-1] --> B_u I freq (179 -179)
= 2253.9 [cm-1] --> A_u I freq (180 -180)
= 2259.6 [cm-1] --> A_g R freq (181 -181)
= 2264.8 [cm-1] --> A_u I freq (182 -182)
= 2271.1 [cm-1] --> B_u I freq (183 -183)
= 2299.6 [cm-1] --> B_g R freq (184 -184)
= 2317.7 [cm-1] --> A_u I freq (185 -185)
= 2339.6 [cm-1] --> A_g R freq (186 -186)
= 2346.2 [cm-1] --> B_g R freq (187 -187)
= 2359.5 [cm-1] --> B_u I freq (188 -188)
= 2378.8 [cm-1] --> A_u I freq (189 -189)
= 2380.6 [cm-1] --> A_g R freq (190 -190)
= 2496.3 [cm-1] --> B_u I freq (191 -191)
= 2505.6 [cm-1] --> A_g R freq (192 -192)
= 2696.7 [cm-1] --> A_g R electron-phonon
interaction ...*
Best Regards
Nadeem
On 27 July 2017 at 18:51, Isaiah Moses <imoses87 at gmail.com> wrote:
> Electron-phonon calculation is very very expensive.
> By my little experience, the problem may never be memory and your
> calculation might not have necessarily 'stuck'.
> Your system seems to be very huge and it would take a lot of time to run.
> Mine is just 11 atoms and the second q-point was not completed after 48
> hours of calculations on 96 processors.
>
> So, the only way of handling such situation is to split your job either
> along q-points, irreps or both.
>
> There are examples on splitting in qe examples in case you are not
> familiar with that.
>
> Kind regards,
> Isaiah
>
> On Thu, Jul 27, 2017 at 8:25 AM, Nadeem Natt <nadeemnatt1 at gmail.com>
> wrote:
>
>> Hi
>> I am doing electron-phonon calculation for picene monoclinic crystal (72
>> atoms). My calculation does not move forward after calculation of dynamical
>> matrices for first q_point (0.0 0.0 0.0). It gets stuck at calculation of
>> electron-phonon interaction. Is this because of memory requirements? Can I
>> know how to calculate memory requirements for this? Thanks
>>
>> Muhammad Nadeem
>> Sungkyunkwan University
>>
>> _______________________________________________
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>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>
>
>
> --
> Isaiah Abu Moses
> Graduate Student,
> Physics Department,
> University of Ibadan,
> Nigeria
>
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> Pw_forum at pwscf.org
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>
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