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Q: Elastic property in Voigt, Reuss and Hill approximations

AbPhysDFT tools e.g. vaspkit after post-processing elastic calculation results provide elastic properties, say, bulk modulus for bulk single crystal and bulk polycrystal. Bulk single crystal values are given in terms of minimum and maximum value of properties with anisotropy. Whereas bulk polycrystal v...

density-functional-theory vasp physical-properties-of-materials elasticity vaspkit
 
 
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Materials Project
Materials Project
11:53 AM
Materials Project - Materials Science Community…: HPLC Adsorption
posted on May 07, 2024 by peeru

Hii, I am planning to simulate the adsorption in HPLC with the caffeine and water for finding the concentration of adsorbate in absorbent. But I am getting this error. can anyone help me to fix this error? Reading data file … orthogonal box = (-100 -100 -100) to (100 100 100) 1 by 2 by 5 MPI processor grid reading atoms … 576 atoms reading velocities … 576 velocities Findin…

 

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