Inconsistent client state in dispatch thread! (III) - 2

[htana...@gmail.com]

Dear All,

The cause of the error "Inconsistent client state in dispatch thread! (III)" is not known, but it has been observed that when specifying the lattice vectors in the input.xml file as <cell mode='manual'> [10.71568112, 0, 0, 0, 13.95756416, 0, -2.940193993, 0, 15.11886684] </cell>, the resulting *.chk file shows the following:

<cell shape='(3, 3)'>
   [1.07156811e+01, 0.00000000e+00, 0.00000000e+00, 0.00000000e+00, 1.39575642e+01,
   0.00000000e+00, 0.00000000e+00, 0.00000000e+00, 1.51188668e+01]
</cell>

"bx = -2.940193993" is replaced with "bx = 0".

Is it defined in i-pi that the c-vector is along the z-axis, and the b-vector lies in the yz plane? In Lammps, it is required that the a-vector is along the x-axis, and the b-vector lies in the xy plane. This discrepancy might be causing the issue.

Any comments or insights on this matter would be greatly appreciated.

Best regards,

Hideki

[htana...@gmail.com]

Dear All,

I mistakenly posted this question as a new conversation instead of continuing from the previous one. I will repost this question in the previous thread, so please disregard this one. I apologize for the confusion.

Best regards,

Hideki

2024年1月2日火曜日 16:37:31 UTC+9 htana...@gmail.com: