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zhongliliu / elastool

A toolkit for automatic calculation and analysis of elastic constants
GNU General Public License v3.0
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Error in computation of elastic constant of Cu #6

Closed someshb1 closed 6 months ago

someshb1 commented 7 months ago

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.

gmp007 commented 7 months ago

That elastool.in is for the very first version. Please look at the code website for details. Quick fix, follow these steps.1. pip uninstall elastool2. pip install -U elastool3. Then in the directory of your calculation, first remove elastool.in and then run elastool -0 and go from there. On Mar 25, 2024, at 11:08 PM, someshb1 @.***> wrote: 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.

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someshb1 commented 7 months ago

I am using elastool 3.5 which I have installed using pip.

gmp007 commented 7 months ago

As I already explained to you. The elastool.in, which is the input file is the old version. Please follow the steps I provided and consult the code websiteOn Mar 26, 2024, at 4:20 AM, someshb1 @.***> wrote: I am using elastool 3.5 which I have installed using pip.

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