Alamode uses analyze_phonons.py to process the result file and obtain an abnormally high phonon linewidth (or small phonon lifetime) for larger supercells. #262
Description
Dear Dr. ttadano, I apologize for disturbing you. After calculating the thermal conductivity, I used the command analyze_phonons.py --calc tau --temp 300 si222.result > tau300K_10.dat according to the tutorial on the official website to obtain the phonon linewidth (or phonon lifetime) and cumulative thermal conductivity. However, after the calculation, I did not obtain the expected data as planned. It seems that there is something wrong with the output file I have, and I would like to know where the problem occurred.
Result analyzer ver. 1.0.5
Input file : NaNbO.result
Phonon lifetime at temperature 1500 K.
kpoint range 1 120
mode range 1 15
ik, is, Frequency [cm^{-1}], Lifetime [ps], |Velocity| [m/s], MFP [nm], Multiplicity, Thermal conductivity par mode (xx, xy, ...) [W/mK]
1 1 -200.283 0 0 0 1 0 0 0 0 0 0 0 0 0
1 2 -200.283 0 0 0 1 0 0 0 0 0 0 0 0 0
1 3 -200.283 0 0 0 1 0 0 0 0 0 0 0 0 0
1 4 1.09737e-10 0 0 0 1 0 0 0 0 0 0 0 0 0
1 5 1.09737e-10 0 0 0 1 0 0 0 0 0 0 0 0 0
1 6 1.09737e-10 0 0 0 1 0 0 0 0 0 0 0 0 0
1 7 109.608 inf 0 -nan 1 -nan -nan -nan -nan -nan -nan -nan -nan -nan
1 8 109.608 inf 0 -nan 1 -nan -nan -nan -nan -nan -nan -nan -nan -nan
1 9 109.608 inf 0 -nan 1 -nan -nan -nan -nan -nan -nan -nan -nan -nan
1 10 170.669 0.345479 0 0 1 0 0 0 0 0 0 0 0 0
1 11 170.669 0.345479 0 0 1 0 0 0 0 0 0 0 0 0
1 12 170.669 0.345479 0 0 1 0 0 0 0 0 0 0 0 0
1 13 513.726 inf 0 -nan 1 -nan -nan -nan -nan -nan -nan -nan -nan -nan
1 14 513.726 inf 0 -nan 1 -nan -nan -nan -nan -nan -nan -nan -nan -nan
1 15 513.726 inf 0 -nan 1 -nan -nan -nan -nan -nan -nan -nan -nan -nan
2 1 -196.034 0 0 0 1 0 0 0 0 0 0 0 0 0
2 2 -196.034 0 0 0 1 0 0 0 0 0 0 0 0 0
2 3 -115.535 0 0 0 1 0 0 0 0 0 0 0 0 0
2 4 22.2662 inf 0 -nan 1 -nan -nan -nan -nan -nan -nan -nan -nan -nan
2 5 22.2662 inf 0 -nan 1 -nan -nan -nan -nan -nan -nan -nan -nan -nan
2 6 40.4969 inf 0 -nan 1 -nan -nan -nan -nan -nan -nan -nan -nan -nan
2 7 109.042 inf 0 -nan 1 -nan -nan -nan -nan -nan -nan -nan -nan -nan
2 8 109.042 inf 0 -nan 1 -nan -nan -nan -nan -nan -nan -nan -nan -nan
2 9 112.188 inf 0 -nan 1 -nan -nan -nan -nan -nan -nan -nan -nan -nan
2 10 172.321 inf 0 -nan 1 -nan -nan -nan -nan -nan -nan -nan -nan -nan
This is part of the data. I tried to use the fourth-order force constants fitted by scph for rta calculation, and the calculation of the three-中介力 constants by rta, and the results are similar to the whole.I would like to know which steps might have gone wrong, and thank you for taking the time to answer my question.