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updated relax.py to keep EDIFF provided by user and only use 1E-04 if not provided #23
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…he option to automatically generate POTCAR or use the current POTCAR for calculations
UPDATE: Added a boolean flag, "make_potcar" to convergence.py and relax.py so that users can have the option to automatically generate a POTCAR or use a currently existing one. The default is set to TRUE which is what PyChemia currently does. -Uthpala |
UPDATE 2: Added the flag "auto_ibrion" in relax.py to turn on adaptive IBRION update which was commented out. -Uthpala |
Update 3: Fixed bug where make_potcar wasn't functioning in relax.py -Uthpala |
Update 4: Added option for using the FIRE algorithm for relaxation. -Uthpala |
Hello Guillermo,
In some of my structural relaxation I wanted to keep a lower EDIFF value so I added this in relax.py to use the EDIFF provided by the user in the INCAR. If not provided it will use the default value of EDIFF=1E-04.
I simply changed:
to
If you think it's something that is useful please merge it and add it to pip.
Thank you,
Best,
Uthpala