Problem about correcting force constant after SCPH calculation using ALAMODE 1.3.0 #71
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XiangXing96
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Hi, All input files look good except for the numbers in the &position field like 0.124999999. Could you round all of these numbers to a fraction, like 0.125, and see if the problem persists. |
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Dear Dr. Tadano,
I use ALAMODE to calculate the 2nd(harmonic)-, 3rd- and 4th- order force constant with the force and trajectories from lammps and then conduct scph calculations. There are no warning appears during the whole process. However, when I use scph_dfc2 file to correct the 2nd-order force constant, warnings appear take place like
Warning: The following force constant doesn't exist in the original file:
-4 -4 -1 0 0 1 1 0.000684271
Warning: The following force constant doesn't exist in the original file:
-4 -4 -1 0 0 1 2 -0.000481604
Warning: The following force constant doesn't exist in the original file:
-4 -4 -1 0 1 1 0 0.000684271
Based on your previous suggestion for the problem, I check the numerical digits of lattice vectors and fractional coordinates as well as KMESH_INTERPOLATE. The numerical digits are 15 and the KMESH_INTERPOLATE is consistent with the supercell size. Additionally, when I conduct the whole calculation with 222 supercell, the problem do not take place.
Could you give me some suggestions about the problem? For convenience, I attach the harmonic force constant input (run.harm), high-order force constant input (run.high-order-fitting) and scph input (scph.in).
run.harm:
high-order force constant input:
scph.in:
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