[QE-users] Error in running QHA calculation

Pooja Vyas poojavyas1251995 at gmail.com
Wed Mar 18 05:27:46 CET 2020


I'm using QHA module to calculate mean square displacement, but
unfortunately I get following errors in my output:

****** input tetrahedra for BZ-integration ******
   6   3  12
  0.000000  0.000000  0.000000
  0.750000  0.750000  0.000000
  1.000000  0.500000  0.000000
  0.500000  0.500000  0.500000
  1.000000  0.000000  0.000000
  1.000000  0.250000  0.250000
****** input tetrahedra for BZ-integration ******
********************** generate_tetra *********************
  NT0=           3  NTETMX=        1728
    0.0000   0.7500   1.0000   0.5000
    0.0000   0.7500   0.5000   0.5000
    0.0000   0.0000   0.0000   0.5000
    1.0000   1.0000   1.0000   1.0000
  volume of tetrahedron =  0.03125
    0.0000   1.0000   1.0000   1.0000
    0.0000   0.5000   0.0000   0.2500
    0.0000   0.0000   0.0000   0.2500
    1.0000   1.0000   1.0000   1.0000
  volume of tetrahedron =  0.02083
    0.0000   1.0000   0.5000   1.0000
    0.0000   0.5000   0.5000   0.2500
    0.0000   0.0000   0.5000   0.2500
    1.0000   1.0000   1.0000   1.0000
  volume of tetrahedron =  0.03125
  total volume of BZ is =   0.0833  omg48=  24.0000
****************** end of generate_tetra ******************
 Recalculating omega(q) from C(R)
Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
STOP Partial_DOS finished
 natoms==           2
 irec====          84
At line 48 of file phonon_dos.f (unit = 5, file = 'stdin')
Fortran runtime error: Bad real number in item 1 of list input
At line 58 of file Atom_projected_properties.f90 (unit = 9, file =
'projected.DOS')
Fortran runtime error: End of file
At line 71 of file Mean_square_displacement.f90 (unit = 1, file =
'projected_DOS.Ca')
Fortran runtime error: End of file
mv: cannot stat 'Displacements': No such file or directory
At line 58 of file Atom_projected_properties.f90 (unit = 9, file =
'projected.DOS')
Fortran runtime error: End of file
At line 71 of file Mean_square_displacement.f90 (unit = 1, file =
'projected_DOS.O')
Fortran runtime error: End of file
mv: cannot stat 'Displacements': No such file or directory
At line 75 of file Debye.f90 (unit = 10, file = 'PHDOS.out')
Fortran runtime error: End of file
At line 92 of file F_QHA.f90 (unit = 1, file = 'PHDOS.out')
Fortran runtime error: End of file
Phonon DOS and Quasiharmonic calculations have finished.
Now you can analyse these data using Gnuplot or xmgrace
Enjoy!

what is this error due to and how can I solve it?
Thanks
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