[Pw_forum] query

[Duc-Long Nguyen]

On 05/23/2017 01:30 PM, aprateek at iisermohali.ac.in wrote:
> and four P atoms of unit cell only in Angstroms

Then you may considering to put ATOMIC_POSITIONS in Angstrom not 
{crystal}. You can check your unit cell first with xcrysden.
I'm not so familiar with your system but your k-point mesh may not very 
accurate with respect to your unit cell.
(4x4x1 k-mesh when b is the longest lattice parameter).

Best regards,
Duc-Long

-- 

Duc-Long Nguyen
Graduate Student, Molecular Science and Technology Program, TIGP
Institute of Atomic and Molecular Sciences,
Academia Sinica, Taipei 106, Taiwan
Phone +886-979279073