[QE-users] Error in running QHA calculation

[Pooja Vyas]

No such errors appear while running the sample examples given in the
module. Error appears only when I run my script (which is similar to
examples script other than the input parameters).

On Wed, Mar 18, 2020 at 9:57 AM Pooja Vyas <poojavyas1251995 at gmail.com>
wrote:

> 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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