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VASP Finder
VASP Finder
2:16 PM
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Q: Calculation of linear coefficient of thermal expansion using VASP-Phonopy for Hexagonal material

pranav kumarWe use quasi-harmonic approximation using VASP-Phonopy. In whole calculation we only assume Free energy as function of volume but in case of HCP material which have different coefficient of linear expansion along $a$ and $c$ direction creates a scenario that free energy is function of both volume...

vasp phonopy
 
 
3 hours later…
VASP Finder
VASP Finder
4:48 PM
1
Q: What is the best setting for this HP workstation to speed up VASP calculations?

Chi KouI am working on HP workstation with : 128 GB of RAM INTEL(R) XEON E5-2620 V3 with 12 cores What is the best settings of NCORE, KPAR ...etc. to speed up calculations for this computer?

density-functional-theory vasp
 

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