[Pw_forum] Silent Calculations

[Eyvaz Isaev]

Dear Miguel,

It might be I am wrong, but I am not sure phonons and shifted k-points are compatible. 
At least, I never did it (i.e. used only unshifted k-vectors).

As concerns your joke about August, well, it is pretty good. And add September, October, November, etc.
This one recalled me a famous math problem ...

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, 8/8/08, Miguel Martínez <miguel.martinez at ehu.es> wrote:

> From: Miguel Martínez <miguel.martinez at ehu.es>
> Subject: [Pw_forum] Silent Calculations
> To: "PWscf Forum" <pw_forum at pwscf.org>
> Date: Friday, August 8, 2008, 1:28 PM
> Dear everybody,
> 
> I've been running into a few issues as of late, when
> running some
> calculations, it seems the calculations have stalled for a
> pretty long
> period of time.
> 
> The one that troubles me less, taking into account that
> it's pretty
> expensive, is an electron-phonon calculation. This is a
> pretty large
> system (20 atoms in the primitive cell) and computing the
> phonons at
> gamma took ages (well two days using 4 processors). It
> would be great
> if some output were written just to remind you the code is
> still
> working, maybe something related to convergence. But I find
> somewhat
> disturbing that no line was written since the electron
> phonon
> calculation began.
> 
> My other issue is a very similar stalling in a Raman
> calculation. No,
> it's not the same structure. Here, I lack from
> experience, since this
> is the first Raman calculation I've done outside the
> examples. 
> 
> Self-consistent input is:
>  &control
>     calculation='scf'
>     restart_mode='from_scratch',
>     prefix='sih4',
>     tstress = .true.
>     tprnfor = .true.
>     pseudo_dir = '/home/wmbmacam/pseudo/',
>     outdir='/scratch/wmbmacam/fdd2-raman/'
>  /
>  &system
>     ibrav= 10, celldm(1) = 12.65898481, celldm(2) =
> 1.07100858,
> celldm(3) = 0.621208699, nat=10, ntyp= 2,
>     ecutwfc = 55.0
>     nr1= 72, nr2= 72, nr3= 72
>  /
>  &electrons
>     conv_thr = 1.0d-8
>     mixing_beta = 0.7
>  /
> ATOMIC_SPECIES
>  Si  28.0855 Si.pbe-rrkj.UPF
>   H   1.0079  H.pbe-vbc.UPF
> ATOMIC_POSITIONS {crystal}
> Si 0.614368447799 0.385631552201 0.614368447799
> Si 0.864368447799 0.635631552201 0.864368447799
> H  0.442372877617 0.836174882136 0.364427192728
> H  0.364427192728 0.357025047520 0.442372877617
> H  0.892974952480 0.885572807272 0.413825117864
> H  0.413825117864 0.807627122383 0.892974952480
> H  0.378768583324 0.338682246661 0.003482898532
> H  0.003482898532 0.279066271483 0.378768583324
> H  0.970933728517 0.246517101468 0.911317753339
> H  0.911317753339 0.871231416676 0.970933728517
> K_POINTS {automatic}
>  12 12 12  1 1 1
> 
> 
> The phonon input is:
> 
> phonons of Sih4 at Gamma
>  &inputph
>   tr2_ph=1.0d-16,
>   prefix='sih4',
>   epsil=.true.,
>   trans=.true.,
>   lraman=.true.,
>   elop=.true.,
>   amass(1)=28.0855,
>   amass(2)=1.00794,
>   outdir='/scratch/wmbmacam/fdd2-raman/',
>   fildyn='sih4.dynG',
>   fildrho='sih4.drho',
>  /
> 0.0 0.0 0.0
> 
> 
> The calculations stalled right after the effective charges
> calculations.
> After that, it spent 24 hours without writing anything (it
> needed 10
> hours to compute the effective charges). No convergence, no
> threshold,
> no crashes, no nothing.
> 
> Is this behaviour normal? Or are my compiled binaries just
> telling me I
> should stop bothering them in August?
> 
> Finally, I just wanted to note that the amasses in example
> 15 are
> seemingly wrong. While the masses in the scf run are fine,
> the ones
> used in the phonon calculations correspond to GaAs instead
> of AlAs.
> 
> Regards,
> 
> Miguel
> 
> -- 
> ----------------------------------------
> Miguel Martínez Canales
>    Dto. Física de la Materia Condensada
>    UPV/EHU
>    Facultad de Ciencia y Tecnología
>    Apdo. 644
>    48080 Bilbao (Spain)
> Fax:  +34 94 601 3500
> Tlf:  +34 94 601 5326
> ----------------------------------------
> 
>  "If you have an apple and I have an apple and
>  we exchange these apples then you and I will
>  still each have one apple. But if you have an
>  idea and I have an idea and we exchange these
>  ideas, then each of us will have two ideas."
> 
>  George Bernard Shaw 
> 
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