[Pw_forum] help on "wrong total_weight"!
shangy
sporevoyager at gmail.com
Thu Nov 6 08:13:27 CET 2008
Dear Paolo and Stefano:
Thanks for your response!
I'm an newbie bird in this field. I didn't understand the routines
implemented in the SUBROUTINE setupmat, frc_blk and wsweight related with
the error message though I digged it these days. As the last mail said, I
got the good optic frequency (514.4 cm-1) and phonon dos (except some small
jags, Paolo has talked the problem recently) of perfect Si cubic supercell
(64 atoms) with the similar calculation. The capacity of heat deduced form
the phonon-dos with qha method agrees well with the experiments far from the
melting point. Thus, I don't know if my system (there is one vacancy in the
Si cubic supercell (63 atoms)) is a special case that the QE neglect it?
There're two similar error reports in the mailist:
------
http://www.democritos.it/pipermail/pw_forum/2005-March/002237.html
http://www.democritos.it/pipermail/pw_forum/2005-September/002985.html
But no solution is searched in the forum.
The whole inputfile and detail information with the calculation can be found
in the last mail, please see :
------
http://www.democritos.it/pipermail/pw_forum/2008-November/010604.html
I'd like to complete some missed information. The system is a Si cubic
supercell consist of 63 Si atoms and one vacancy. The symmetry of the
optimized vacancy is D2d with 2x2x2 K-points calculation. I want to
calculate the normal modes(the calculation succed with the help of dynmat.x)
and phonon-dos (complained the error message) of the Si-vacancy at gamma
point. The nq1, nq2, nq3 in the q2r.x inputfile are 1,1,1. The Bravais
lattice vectors are a1=(20.7, 0.0, 0.0) a2=(0.0, 20.7, 0.0) a3=(0.0, 0.0,
20.7) (bohr). The missed Si coordinates and K-points in the last mail are as
follows:
----------
ATOMIC_POSITIONS (crystal)
Si 0.001043701 0.001356413 0.001004974
Si 0.001048202 0.001362083 0.501007444
Si 0.001050455 0.501358186 0.001011586
Si 0.001046482 0.501356271 0.501006744
Si 0.501045999 0.001362119 0.001009524
Si 0.501044501 0.001357885 0.501005491
Si 0.501045740 0.501356317 0.001007885
Si 0.001268624 0.252410615 0.251355812
Si 0.000829871 0.252408103 0.750663110
Si 0.000827602 0.750310413 0.251352036
Si 0.001262791 0.750308542 0.750659026
Si 0.500777242 0.253232175 0.253937929
Si 0.501321645 0.253227322 0.748086032
Si 0.501322298 0.749496729 0.253928447
Si 0.500770698 0.749495531 0.748090481
Si 0.250753116 0.000420584 0.250713375
Si 0.250755013 0.002301702 0.751301662
Si 0.256865117 0.502928662 0.256826867
Si 0.256857640 0.499801588 0.745196866
Si 0.751339485 0.002301969 0.250715278
Si 0.751334685 0.000419907 0.751296818
Si 0.745236573 0.499801834 0.256819546
Si 0.745240611 0.502921337 0.745200650
Si 0.251395237 0.252410315 0.001231375
Si 0.253975651 0.253231753 0.500736684
Si 0.251391646 0.750310650 0.000787549
Si 0.253966672 0.749496644 0.501284599
Si 0.750701130 0.252408038 0.000789912
Si 0.748125761 0.253227313 0.501284115
Si 0.750697263 0.750308834 0.001225338
Si 0.748130611 0.749496051 0.500729906
Si 0.375594189 0.125617304 0.375554751
Si 0.375812394 0.127638235 0.875613809
Si 0.387395476 0.621743477 0.387357570
Si 0.376401662 0.625698840 0.874722919
Si 0.875651763 0.127638043 0.375773534
Si 0.876129022 0.126660907 0.876090121
Si 0.874763430 0.625698823 0.376362307
Si 0.874120609 0.626013672 0.874082762
Si 0.125958937 0.126661240 0.125920589
Si 0.126445899 0.127638963 0.626241808
Si 0.127980992 0.626015062 0.127941115
Si 0.127330868 0.625698563 0.625649892
Si 0.626280048 0.127639302 0.126406316
Si 0.626494904 0.125616262 0.626456526
Si 0.625688397 0.625698764 0.127293638
Si 0.614715722 0.621743828 0.614674751
Si 0.127338800 0.377021600 0.376364662
Si 0.127979445 0.376704589 0.874079501
Si 0.126440898 0.875084423 0.375771512
Si 0.125960180 0.876054614 0.876088889
Si 0.614709072 0.380993663 0.387356636
Si 0.625692450 0.377018091 0.874721282
Si 0.626500342 0.877104512 0.375554271
Si 0.626279534 0.875085653 0.875613402
Si 0.376404049 0.377021434 0.127301609
Si 0.387394001 0.380993199 0.614668635
Si 0.375810504 0.875084175 0.126401390
Si 0.375593817 0.877104386 0.626461944
Si 0.874117288 0.376704764 0.127939639
Si 0.874761878 0.377017971 0.625653962
Si 0.876127885 0.876054763 0.125921778
Si 0.875651286 0.875085803 0.626241226
K_POINTS
1
0.0 0.0 0.0 1.0
I'd like to paste the site where the dynamical matrices file writen by the
ph.x again:
http://www.divshare.com/download/5725901-c73
You can check or test it. Please be patient for 15 seconds adversting when
you download it :).
Thanks in advance!
Best regards!
shangy
Graduate School of Chinese Academy of Sciences
2008/11/5 Stefano de Gironcoli <degironc at sissa.it>
> Dear Shangy,
> what is your system ... i.e. what are your Bravais lattice vectors and
> values of nq1,nq2,nq3 in your phonon grid ?
> stefano
>
> Paolo Giannozzi wrote:
> > shangy wrote:
> >
> >
> >> from frc_blk : error # 1
> >> wrong total_weight
> >>
> >> So, what's wrong with it?
> >>
> >
> > the case you are trying to run is not correctly implemented,
> > I think. The algorithm transforming D(q) (force contants in
> > reciprocal space) into D(R) (force constants in real space)
> > assumes a uniform grid of q and the corresponding grid of R.
> > In the case of q=0 (i.e. R=0) the logic used inside routine
> > "wsweight" to assign weights breaks down. I never understood
> > the logic of that routine so I don't know how to fix it.
> >
> > Paolo
> >
>
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