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
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