[Pw_forum] number of kpoints for lambda.x
paolo.giannozzi at uniud.it
Tue Feb 4 13:24:44 CET 2014
The file names you provide must correspond to
the names of the files you have to read.
"End of file" may mean that you are trying to
read from a nonexisting file
On Tue, 2014-02-04 at 12:29 +0100, yelena wrote:
> Unfortunatly when I remove white spaces in file names I got sam result.
> I tried
> and also
> elph.\ 0.416667.\ 0.721688.\ 0.000000
> and also
> Still get:
> At line 78 of file lambda.f90 (unit = 4, file = 'fort.4')
> Fortran runtime error: End of file
> I checked 78 line of lambda.f90 and it is:
> do i=1,nex
> nex is premade parameter, counter and it has value nex=200.
> Line before says:
> do ng=1,nsig
> where "nsig" are calculations from elph files. So I guess, for some
> reason program still doesn't read elph files.
> Any more suggestions how could I insert elph. files names?
> On 03 Feb 2014 16:04, Paolo Giannozzi wrote:
> > On Mon, 2014-02-03 at 15:58 +0100, yelena wrote:
> >> [...]
> >> elph. 0.000000. 0.096225. 0.000000
> >> [...]
> >> What am I missing?
> > the white spaces in file names
> > P.
> >> Best,
> >> Jelena
> >> On 31 Jan 2014 13:01, Lorenzo Paulatto wrote:
> >> > On 01/31/2014 01:02 PM, yelena wrote:
> >> >> Hi!
> >> >> I'm trying to make lambda.x input, but I can't get proper number
> >> of
> >> >> kpoints using kpoints.x. Is there any other way to calculate
> >> kpoints
> >> >> for
> >> >> lambda.x?
> >> >> In electron phonon calculation I'm using 12 12 1 grid and get 43
> >> q
> >> >> points and when I do kpoints.x for 12 12 1 I get 19 points. I'm
> >> >> having
> >> >> hexagonal structure with 7 atoms. What can I do?
> >> >>
> >> > Dear Yelena,
> >> > the electron phonon calculation may be using both the k and k+q
> >> > points, eventually with different symmerty. They are not necessary
> >> > the
> >> > same produced by kpoints.x
> >> >
> >> > bests
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Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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