Third-order interatomic force constants are not output. #278
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Second0507
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Please use a supercell structure for &cell and &position field. |
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Hi,
I'm using ALAMODE to calculate the third-order interatomic force of Au. I need to get information on the third-order force constants in order to calculate the Au thermal conductivity.
However, the output PREFIX.pattern_ANHARM3 does not show the 3rd order force constant. What should I do, is it related to the high symmetry of the Au structure?
Thanks!
&general
PREFIX = Au
MODE = suggest
NAT = 1
NKD = 1
KD = Au
/
&interaction
NORDER = 2
/
&cell
7.69496
0.500000000000000 0.500000000000000 0.000000000000000
0.500000000000000 0.000000000000000 0.500000000000000
0.000000000000000 0.500000000000000 0.500000000000000
/
&cutoff
Au-Au None None
/
&position
1 0.00000 0.00000 0.00000
/
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