zhongliliu/elastool

A toolkit for automatic calculation and analysis of elastic constants

elastool's Issues

Error in computation of elastic constant of Cu

Dear elastool developers,
I tried to do example "Cu_highT" but I got the following error. I have not change anything in the elastool.in file except the path of POTCARs and vasp run command.

Traceback (most recent call last):
File "/home/lus03/joydipta/.local/bin/elastool", line 312, in
elastic_constants_dict,elastic_tensor, SEDF_values = calc_elastic_constants(pos_optimized, latt_system, {}, stress_set_dict,dimensional, plot=plotparameters[0])
IndexError: list index out of range

Following lines are written in the log file.

Reading controlling parameters from elastool.in...

Calculating stresses using the OHESS strain matrices...
strain = -0.060

Fitting the first-order function to the collected
stress-strain data according to Hooke's law...

Thank you for your guidance.

Investigate the Impact of Pressure and Strain on Formation Enthalpy in elastool.

Hello elastool developer,

I have specific questions regarding the influence of pressure (a) and strain (b) on the formation enthalpy. I'm not sure whether elastool has the feature for such calculation and analysis.

Thank you very much for your tips and hints.

Best regards,
Zhao

error: error in 'egg_base' option: 'elastool' does not exist or is not a directory

Dear Dr

I have been trying to install your package on different computers and have been facing the same issue when i try to run the "setup.py file"

(base) jucego333@...........:~/elastol$ python setup.py install
running install
/home/jucego333/anaconda3/lib/python3.9/site-packages/setuptools/command/install.py:34: SetuptoolsDeprecationWarning: setup.py install is deprecated. Use build and pip and other standards-based tools.
warnings.warn(
/home/jucego333/anaconda3/lib/python3.9/site-packages/setuptools/command/easy_install.py:144: EasyInstallDeprecationWarning: easy_install command is deprecated. Use build and pip and other standards-based tools.
warnings.warn(
running bdist_egg
error: error in 'egg_base' option: 'elastool' does not exist or is not a directory

Error in 1D system: new ver. code

Hi,
I tried to do example "1D-SWCNT" but I got the following error. Thank you for your guidance.

Reading controlling parameters from elastool.in...

Traceback (most recent call last):
  File "/usr/local/bin/elastool", line 4, in <module>
    __import__('pkg_resources').run_script('elastool==1.0.2', 'elastool')
  File "/usr/lib/python3/dist-packages/pkg_resources/__init__.py", line 667, in run_script
    self.require(requires)[0].run_script(script_name, ns)
  File "/usr/lib/python3/dist-packages/pkg_resources/__init__.py", line 1470, in run_script
    exec(script_code, namespace, namespace)
  File "/usr/local/lib/python3.8/dist-packages/elastool-1.0.2-py3.8.egg/EGG-INFO/scripts/elastool", line 42, in <module>
  File "/usr/local/lib/python3.8/dist-packages/elastool-1.0.2-py3.8.egg/make_conv_cell.py", line 51, in make_conventional_cell
    Returns:
UnboundLocalError: local variable 'pos_conv' referenced before assignment

elastool vs elate.

I noticed another similar tool named elate. Could you please give some objective comparisons and comments on the similarities and differences between these two tools?

See here for the related discussion.

Regards,
Zhao