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 <poojavyas1251...@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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