Dear Saswata,
Have you checked your structure with xcrysden?
For a double perovskite, your input structure is wrong.
When using ibrav=2 you should process your dimensionless atomic
coordinates before using them with "ATOMIC_POSITIONS crystal" or simply
use "ATOMIC_POSITIONS alat" instead as
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Subject: [Pw_forum] Application of LDA+U in phonon calculations.
Dear All,
At present I am trying to calculate the phonon modes of double perovskite
Ba2SmTaO6 having a cubic Fm3m structure. The detailed input of the vc-relax
file is provided below (and also attached alongwith
Dear Saswata,
Have checked your structure with xcrysden?
For a double perovskite, your input structure is wrong.
When using ibrav=2 you should process your dimensionless atomic
coordinates before using them with "ATOMIC_POSITIONS crystal" or simply
use "ATOMIC_POSITIONS alat" instead as longs
Dear All,
At present I am trying to calculate the phonon modes of double
perovskite Ba2SmTaO6 having a cubic Fm3m structure. The detailed input
of the vc-relax file is provided below (and also attached alongwith).
calculation='vc-relax',
restart_mode='from_scratch',
prefix='BST'
