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9:16 AM
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Q: What files are important while taking backup of a VASP calculation?

SufyanI have more than 10000 files related to calculations done using Vienna Ab-initio Simulation Package. These files are stored in my University's server. I want to take these files in my personal drive before I graduate. I will be compressing these files before taking them in to my personal drive to...

 
10 hours later…
7:36 PM
1
Q: Anomaly in Equation of State curves (P vs V) for graphite VASP

WhiteLeo9I'm new to DFT calculations and trying to produce the Equation of State curves (e.g. Pressure vs Volume) of Graphite. I started relaxing the system with ISIF=3 and then gradually scaled up and down the relaxed cell (with ISIF=4) in order to create the different points on the PV curve. However, my...


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