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Materials Project
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11:07 AM
Materials Project - Materials Science Community…: How to parse a complete dos object from DOSCAR but not from vasprun.xml by pymatgen
posted on May 18, 2022 by wulijixxx

Hello dear, I have some trouble when I parse a DOS object with vasprun.xml obtained from GW calculation. The error is as follows: “NotImplementedError: This vasprun.xml has >2 unlabelled dielectric functions” So I want to parse it by using DOSCAR instead of the vasprun.xml. But I have not found a class that can do this in pymatgen. If anyone can help me write a new class or s…

 
 
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Materials Project
Materials Project
12:48 PM
Materials Project - Materials Science Community…: Free energy computation
posted on May 18, 2022 by snowyphile

For alpha-quartz, mp-6390, it is noted that abinit is used to obtain the Helmholtz free energy. Is the abinit programming available? 1 post - 1 participant Read full topic

 
 
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Materials Project
Materials Project
2:54 PM
Materials Project - Materials Science Community…: Using all the processors on my laptop
posted on May 18, 2022 by Ari

Guys, I am new to LAMMPS could someone help me run the simulation on all processors? 1 post - 1 participant Read full topic

 

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