Dear QE developer and users:
I am using QE 5.0 now.
I am not sure whether I did not read the manual carefully. But when I use the
matdyn.x as in QE 4.3.2, the output unit became different.
Detail:
In matdyn.x v4.x, one did not have to set the parameters amass(i) and the
element mass can be read from IFCs file. The output frequency was in cm^(-1)
unit.
Now, in matdyn.x v5.0, if I did not set amass(i), the output frequency would be
in some other unit. I though it was THz, but I compared it with the output from
matdyn.x v4.3.2 by the same IFCs, the arbitrary value was a little bit higher
than when unit in THz. The same issue was found when calculate phonon DOS.
However, if I added amass(i) parameters, all of the result would be in cm^(-1)
unit.
The comparason for with and without amass(i) in matdyn.x v5.0 is shown as the
accessory, which was from the example of Fe_AFM in PlotPhon.
By the way, when I used 'crystal' method for ASR in matdyn.x v4.3, the results
from with and without amass(i) has some different in low frequency acoustics
bratches as:
With amass(i):
0.010000 0.000000 0.000000
6.5359 3.0829 3.2829 155.3803 173.4756 173.4207
232.7133 232.7937 237.6018 280.0328 280.1047 283.2520
....
0.020000 0.000000 0.000000
13.0533 6.1661 6.5649 155.4117 173.5031 173.2838
232.4662 232.7895 237.6108 279.8124 280.0984 283.2260
....
Without amass(i):
0.010000 0.000000 0.000000
3.0829 3.2829 6.5359 155.3803 173.4207 173.4756
232.7133 232.7937 237.6018 280.0328 280.1047 283.2520
....
0.020000 0.000000 0.000000
6.1661 6.5649 13.0533 155.4117 173.2838 173.5031
232.4662 232.7895 237.6108 279.8124 280.0984 283.2260
....
--
GAO Zhe
CMC Lab, Materials Science & Engineering Department,
Seoul National University, South Korea
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