[Pw_forum] Error in q2r.x

[Stefano de Gironcoli]

The format has chaged .
Information about cell_parameters has been added and in principle you should run
nscf+ph again.

However you can also manually add the information missing in the "dyn" files.

The new files should have after the first line with the title and the second
line containing nat ntyp ibrav celldm1 ... celldm6 four more lines containing
symm_type
at(1,1) at(2,1) at(3,1)
at(1,2) at(2,2) at(3,2)
at(1,3) at(2,3) at(3,3)
followed by the remainder of the file.

in practice you should take the CELL_PARAMETERS section of your scf input
and put it after the second line of EACH "dyn" file, just removing the label
CELL_PARAMETERS 


stefano

Quoting "Alcantara Ortigoza, Marisol" <alcantar at phys.ksu.edu>:

> Dear Stefano,
> 
> I'm trying to test the new executable files but now I get errors while
> reading my "dyn" files : "wrong data read". Does that mean that the
> format have changed so I have to repeat the whole thing (I mean, the
> scf, ncsf, and the three q-points phonon calculations)?
> 
> Thank you very much.
> Marisol.
> 
> -----Original Message-----
> From: pw_forum-admin at pwscf.org [mailto:pw_forum-admin at pwscf.org] On
> Behalf Of Stefano de Gironcoli
> Sent: Friday, December 02, 2005 9:05 AM
> To: pw_forum at pwscf.org
> Subject: RE: [Pw_forum] Error in q2r.x
> 
> 
> 
> Dear Marisol,
> 
> I fixed the problem with ibrav=0 in the ph.x -> q2r.x -> matdyn.x chain.
> 
> I did it in the CVS version.
> Could you please try it ?
> 
> Everybody:
> please report any additional mis-behaviour using ibrav=0 .
> I think I did not introduce any new bug ... but you never know
> 
> stefano
> 
> 
> On Fri, 2 Dec 2005, Stefano de Gironcoli wrote:
> 
> > Hi,
> >
> > q2r does not work properly with ibrav=0, actually does not work at 
> > all. Somehow, information on lattice_parameters are not written in the
> dynmat 
> > files and then q2r (but probably other codes reading dynmat files) 
> > does not
> > work properly with ibrav=0
> >
> > Thanks for pointing out this problem. We'll fix it.
> >
> > stefano
> >
> >
> > On Fri, 2 Dec 2005, Alcantara Ortigoza, Marisol wrote:
> >
> >> Thanks for replying. I specified a q-grid: (nr1=2, nr2=2, nr3=1) in 
> >> the input file of q2r. It was supposed to read the dynamical matices 
> >> from 3 "dyn" files, one containg q = (0,0,0), other containing 
> >> q=(0.5,-0.5,0) and q=(0.5,0.5,0) , and the last one containing 
> >> q=(1,0,0). Thank you. Marisol.
> >> 
> >> -----Original Message-----
> >> From: pw_forum-admin at pwscf.org [mailto:pw_forum-admin at pwscf.org] On 
> >> Behalf Of Paolo Giannozzi
> >> Sent: Thursday, December 01, 2005 3:56 AM
> >> To: pw_forum at pwscf.org
> >> Subject: Re: [Pw_forum] Error in q2r.x
> >> 
> >> 
> >> On Wednesday 30 November 2005 20:59, Alcantara Ortigoza, Marisol 
> >> wrote:
> >> 
> >>>>     from init : error #         1
> >>>>      nc already filled: wrong q grid or wrong nr
> >> 
> >> did you use the manual procedure (i.e. one q at the time) or the 
> >> "automatic" one (i.e. specifying a q-grid and calculating all q's at 
> >> the same time)? In the former case, verify if you have correctly 
> >> passed the
> >> grid: 2,2,1, in the input of q2r.x.
> >> 
> >> Paolo
> >> 
> >> 
> >
> > _______________________________________________
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> >
> 
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