Fermi energy at 0k is 5ev.what is the fermi energy att>0k?
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calculate the phonon frequencies of 2-D graphitic C3N4 using Phonpy software by VASP-DFPT method. This calculation will be done by IBRION = 8 and NSW = 1. The problem was,
When I use IBRION = 8, the calculation getting very slow. I tried ALGO = Fast, NFREE = 2, POTIM = 0.015 as well as minimum KPOINTS. However, the calculation didn't completed the non-selfconsistent steps for three days using the cluster with 16 processor.
I have used GGA-PAW pseudopotential for the calculation. The unit cell consists of seven (7) atoms. The supercell was created by 6x6x1. Symmetry was included in the calculation.
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