[QE-users] Error in running QHA calculation

[Lorenzo Paulatto]

For you information, these are other ways to do QHA calculations with QE 
than the QHA package of the late Eyvaz Isaev. I know two:

One is included in the thermo_pw package, by Andrea Dal Corso 
<https://dalcorso.github.io/thermo_pw/>, it can do all sort of wonderful 
things.

The other is included in the D3Q codes by myself (make d3q), in the last 
version you can find a QHA example and its d3_r2q.x code calculation 
will output the mean square displacements if asked, but I have not 
tested it really :

&r2qinput
   calculation="rms" ! I don't remember what RMS stands for...
   prefix="rms"
   file_mat2 = './mat2R'
   outdir    = './'
   asr2 = 'simple'
   nk =20,20,20
! You have to specify a smearing and a temperature, smearing is unused
/
  CONFIGS
1
  5 300


There are probably many more


On 3/18/20 5:27 AM, Pooja Vyas 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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-- 
Lorenzo Paulatto - Paris