[Pw_forum] q2r.x error

[jiaxu yan]

Hi, Paolo

Thank you  for such fast reply. The line 356 fo q2r.f90 is " READ(filea2F,*)
deg, ef, dosscf"

I have checked the file 'a2Fq2r.51'  and it seems to be all right. The first
lines of the file is:

5.000000000000000E-003 -0.107770458638552        8.08004901171817
           1
     Dynamical  Matrix in cartesian axes
     q = (    0.000000000   0.000000000   0.000000000 )
  1  1
  1.62795683  0.00000000    0.00000000  0.00000000    0.00000000  0.00000000
  0.00000000  0.00000000    1.62795683  0.00000000    0.00000000  0.00000000
  0.00000000  0.00000000    0.00000000  0.00000000    1.05310588  0.00000000
  1  2
 -3.01515344  0.00000000    0.00000000  0.00000000    0.00000000  0.00000000
  0.00000000  0.00000000   -3.01515344  0.00000000    0.00000000  0.00000000
  0.00000000  0.00000000    0.00000000  0.00000000    1.27442418  0.00000000
  1  3
  1.38764451  0.00000000    0.00000000  0.00000000    0.00000000  0.00000000
  0.00000000  0.00000000    1.38764451  0.00000000    0.00000000  0.00000000
  0.00000000  0.00000000    0.00000000  0.00000000   -2.33154662  0.00000000
.......... ..........
.......... ..........
........... ..........

The odd thing is that all goes well when I prefromed the same calculation
with more coarse parameters(less K points in scf calculation and small Q in
el-phon calculation).

I am very bemused....

Yan Jiaxu

School of Physical and Mathematical Sciences

Nanyang Technological University, Singapore




On Sep 12, 2010, at 8:45 , jiaxu yan wrote:

> The error message appears:'At line 356 of file q2r.f90
> Fortran runtime error: Bad real number in item 1 of list input'
> Could you tell me why?
the code already told you why (expecting a real number
as first item in a line, found something else) and where
(line 356 fo q2r.f90). You should look atline 356 of q2r.f90,
understand which file is read there and which line does not
look good

P.
---
Paolo Giannozzi, Dept of Physics, University of Udine
via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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