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