On 05/23/2017 01:30 PM, [email protected] 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
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