[Phonopy-users] Runtime Error running phonopy-gruneisen

[Amir B. <ami...@gm...>]

Hi All,

I ran tests on a copper in its primitive structure using quantum espresso.
I was able to calculate all the possible properties using phonopy
except the modal gruneisen parameters.

I ran the reciprocal space command;

phonopy-gruneisen --qe orig plus minus --dim="3 3 3" --pa="auto"
 --mesh="30 30 30" -p -c Cu-primitive.in

and got the following error:

Unit cell was read from "orig/Cu-primitive.in".
Force sets were read from "orig/FORCE_SETS".

Unit cell was read from "plus/Cu-primitive.in".
Force sets were read from "plus/FORCE_SETS".

Unit cell was read from "minus/Cu-primitive.in".
Force sets were read from "minus/FORCE_SETS".

/home/amir/.local/lib/python3.8/site-packages/phonopy/gruneisen/core.py:135:
RuntimeWarning: invalid value encountered in true_divide
  self._gruneisen = -edDe / self._delta_strain / self._eigenvalues / 2

I also tried the command that is based on wavevectors;

phonopy-gruneisen orig plus minus --dim="3 3 3" --pa="0 1/2 1/2 1/2 0 1/2
1/2 1/2 0" --band="0.0 0.0 0.0  0.0 0.5 0.5  0.25 0.75 0.5  0.0 0.5 0.5
 0.0 0.0 0.0" -p -c Cu-primitive.in

and got this set of errors:

Unit cell was read from "orig/Cu-primitive.in".
Force sets were read from "orig/FORCE_SETS".
Traceback (most recent call last):
  File
"/home/amir/.local/lib/python3.8/site-packages/phonopy/cui/load_helper.py",
line 264, in _read_crystal_structure
    return read_crystal_structure(filename=filename,
interface_mode=interface_mode)
  File
"/home/amir/.local/lib/python3.8/site-packages/phonopy/interface/calculator.py",
line 391, in read_crystal_structure
    unitcell = read_vasp(cell_filename)
  File
"/home/amir/.local/lib/python3.8/site-packages/phonopy/interface/vasp.py",
line 203, in read_vasp
    return _get_atoms_from_poscar(lines, symbols)
  File
"/home/amir/.local/lib/python3.8/site-packages/phonopy/interface/vasp.py",
line 216, in _get_atoms_from_poscar
    scale = float(lines[1])
ValueError: could not convert string to float: '  ibrav = 0\n'

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
  File "/home/amir/.local/bin/phonopy-gruneisen", line 409, in <module>
    main(get_options())
  File "/home/amir/.local/bin/phonopy-gruneisen", line 304, in main
    phonon = phonopy.load(
  File "/home/amir/.local/lib/python3.8/site-packages/phonopy/cui/load.py",
line 211, in load
    cell, smat, pmat = load_helper.get_cell_settings(
  File
"/home/amir/.local/lib/python3.8/site-packages/phonopy/cui/load_helper.py",
line 75, in get_cell_settings
    cell, optional_structure_info = _read_crystal_structure(
  File
"/home/amir/.local/lib/python3.8/site-packages/phonopy/cui/load_helper.py",
line 274, in _read_crystal_structure
    raise RuntimeError("\n".join(msg))
RuntimeError: ============================ phonopy.load
============================
  Reading crystal structure file failed in phonopy.load.
  Maybe phonopy.load(..., calculator='<calculator name>') expected?
============================ phonopy.load ============================

I would appreciate your comment on the problem. Please also find the
related files attached.

Regards,
Amir