[Pw_forum] problen to run q2r.x code.

[GAO Zhe]

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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