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3:27 AM
♫ the heat never bothered me anyway🎶
 
 
1 hour later…
4:42 AM
0
Q: Converting charge-density.hdf5 to charge-density.dat

Thejan HasarangaCan anyone please tell me how to convert the charge-density.hdf5 file, which is created inside the prefix folder during an SCF calculation, into a charge-density.dat file in order to run an NSCF calculation?

 
 
16 hours later…
9:04 PM
0
Q: How to align O-TM-O along z axis of unit cell of P2 like structure

Kratos1611I was surveying this article https://www.nature.com/articles/s41524-018-0117-4, here the P2 like layered oxide structure where he O-TM-O bonds are not aligned along the z-axis. As a result, VASP provides a mixture of $e_g$ and $t_{2g}$ (As we know, the VASP default output for partial DOS consider...

 

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