The function of q2r.x is summarizing a series of dynamic matrics and
transferring to real space force constants by FFT. Such series dyn files,
declaring as fildyn='*' in the input file of q2r.x, are named as *0, *1,
*2,..., where *0 contains the dyn files list.
Therefore, when you have only one dyn file, it is not recommanded to form the
force constants. Or, if you really want, you can make a file, let's call it
dyn.G0, and write such contents in it:
1 1 1
1
0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00
Then change the file name of dyn.G to dyn.G1, and using q2r.x by the input:
&input
zasr = 'simple' ,
fildyn = 'dyn.G' ,
flfrc = 'fc' ,
/
I do not guarantee such a method can help you to achieve meaningful result~~~~
--
GAO Zhe
CMC Lab, Materials Science & Engineering Department,
Seoul National University, South Korea
At 2012-01-27 00:22:08,"bramha pandey" <pandey.bramha at gmail.com> wrote:
Dear QE Users..
good evening.
i got a problem when running the q2r.x code for obtaing the IFC file. I am
using QE-4.3.2 on ubantu 11.10 of 32 bits
the error is shown;;;;
file /home/espresso-4.2/phcal/si/
dyn.G0 not found
reading grid info from input
but i have a file of dyn.G not dyn.G0. I have also look in q2r.f90 file.
>>>> nr1,nr2,nr3: dimensions of the FFT grid formed by the q-point grid
! nfile : number of files containing C(q_n), n=1,nfile
! followed by nfile cards:
! filin : name of file containing C(q_n)
! The name and order of files is not important as long as q=0 is the
first<<<<
I am unable to exploit the meaning of above statement due to my new entrance in
QE.
Thanks in advanced for your valuable time and suggestions.
--
Thanks and Regards
Bramha Prasad Pandey
Assistant Professor (Electronics and Communication Engg)
GLA Group of Institutions, Mathura.
Ph. No. 08954143009
email id pandey.bramha at gmail.com
bpglaitm at yahoo.co.in
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