Displace.py error: list assignment index out of range

[shamanX86]

Hi! I am attempting to calculate thermal parameters using Alamode and Quantum Espresso, for a certain supercell with 96 atoms. I was able to generate the pattern_HARMONIC file using alm. But I am unable to generate the displaced configurations.

OS: Ubuntu 20.04

Command:

 python3 path_to_displace.py --QE=cell.pw.in --mag=0.01 -pf pattern_file

Error:

 File "......displace.py", line 293, in <module>
    codeobj.load_initial_structure(file_original)
 File ".........alamode/tools/interface/QE.py", line 69, in load_initial_structure
    self._set_system_info()
 File ".........alamode/tools/interface/QE.py", line 351, in _set_system_info
    self._celldm[1] = float(entrylist[i + 2])
 IndexError: list assignment index out of range

Seems like an issue with displace.py. Could someone help me out here? Attaching the relevant input files for reference (as txt files). alm input file: inpalm.txt QE input file: cell.pw.txt Do tell me if you require the pattern file.

Thank you!

[ttadano]

Thanks for the report. There was a minor bug in the QE parser and I've fixed it. Please git clone the develop branch and use it. By the way, for the &position field of ALM, please use fractional coordinates instead of Cartesian coordinate.

[shamanX86]

Alright I shall do that, thank you!