hitliaomq / elastic3rd

Calculate 3rd order elastic constant.

ELASTIC3rd

Calculate the 2nd and 3rd elastic constant.

Elastic3rd Manual, Online Version

Elastic3rd Manual, PDF Version

The perl version for CASTEP in Materials Studio were shown in https://github.com/hitliaomq/MaterialPOST/tree/master/ScriptsForCASTEP/Elastic

FEATURES

• Support all classes of crystal, from cubic to triclinic
• Support CASTEP (windows or linux, under Materials Studio) and VASP
• Support Python2 and Python3
• Support pip installation

INSTALL

pip

pip install elastic3rd

setup.py

• Download this code and decompress it
• Change you current path to ELASTIC3RD/src folder
• run python setup.py install

GET STARTED

• Prepare the INPUT file and the input file for first principlec code
• Enter the folder
• Simply run elastic3rd run

Please Cite

Mingqing Liao, Yong Liu, Shun-Li Shang et al. Elastic3rd: A tool for calculating third-order elastic constants from first-principles calculations, Computer Physics Communications, 261 (2021) 107777. DOI:https://doi.org/10.1016/j.cpc.2020.107777

and give the following link:

https://github.com/hitliaomq/ELASTIC3rd

elastic3rd's Issues

Issue in reading energyrun file (problem located)

Hi,

While using your code, I noticed that in the glue.py file, in the following functions

def write_energyrun(RunStr):
'''
Write string to energyrun file
This function is used to write correct command for calling first principles code
Parameter
---------
RunStr: str
The string for run first principles code, e.g. 'mpirun -n 8 vasp_std'
Return
------
None
'''
EPath = os.path.dirname(file)
FileName = EPath + "\energyrun"
fopen = open(FileName, 'w')
fopen.write(RunStr)
fopen.close()

def run():
'''
Get the run string from energyrun file
Parameter
---------
None
Return
------
RunStr: str
The command calling first principles code.
'''
EPath = os.path.dirname(file)
FileName = EPath + "\energyrun"
fopen = open(FileName, 'r')
for eachline in fopen:
eachline = eachline.strip("\n")
RunStr = eachline.strip()
print(RunStr)
fopen.close()
return RunStr

The bold and italicized lines have a bug, the wrong slash is used, which leads to a file read error