Dear Expert,
I’m currently attempting to calculate the pop_frequency of BAs using NAC, but the results are unreasonable. The issue lies in the improper allocation of weights, as detailed below:
No NAC corrected file provided. Skipping calculation requiring NAC
Frequency Weight
-0.00 0.00
-0.00 0.00
-0.00 0.00
20.37 0.33
20.37 0.33
20.37 0.33
pop_frequency: 20.37 THz
and for Found NAC corrected phonon frequencies
Frequency Weight
0.00 0.25
0.00 0.34
0.00 0.41
20.37 0.00
20.37 0.00
20.46 0.00
pop_frequency: 0.01 THz
My POSCAR is
c-BAs
1.0
0.0000000000000000 2.4084714529927198 2.4084714529927198
2.4084714529927198 0.0000000000000000 2.4084714529927198
2.4084714529927198 2.4084714529927198 0.0000000000000000
B As
1 1
Direct
0.7500000000000000 0.7500000000000000 0.7500000000000000
0.0000000000000000 0.0000000000000000 0.0000000000000000
and the INCAR is
ISTART = 0
ISMEAR = 0
SIGMA = 0.05
POTIM = 0.01
ADDGRID = True
EDIFF = 1E-8
PREC = Accurate
NSW = 1
ISIF = 3
NELMIN = 5
ENCUT = 550
LWAVE = .FALSE.
LCHARG = .FALSE.
LREAL = .FALSE.
KPAR = 4
IBRION = 6
LPHON_DISPERSION = .TRUE.
PHON_NWRITE = -3
LPHON_POLAR = .TRUE.
PHON_DIELECTRIC = 9.841758 -0.000000 0.000000 0.000000 9.841758 -0.000000 0.000000 0.000000 9.841758
PHON_BORN_CHARGES = -0.45953 0.00000 -0.00000 0.00000 -0.45953 -0.00000 -0.00000 0.00000 -0.45953 0.45953 -0.00000 0.00000 -0.00000 0.45953 0.00000 0.00000 -0.00000 0.45953
I completely understand that your schedule must be busy, but I would truly like to know how to solve this problem.
Looking forward to your response.
Best regards,
Shicong Ding