non-cubic/non-orthogonal cell issue

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Ommair Ishaque

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Jul 20, 2026, 12:53:58 PM (4 days ago) Jul 20

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Hi Admins,

I am attaching my zip folder of output. Strange thing is happening,

Last 180 lines of log.i-pi-mpi:
ccpol_ipi_compute: non-cubic/non-orthogonal cell
ccpol_ipi_compute: non-cubic/non-orthogonal cell
ccpol_ipi_compute: non-cubic/non-orthogonal cell
ccpol_ipi_compute: non-cubic/non-orthogonal cell
ccpol_ipi_compute: non-cubic/non-orthogonal cell
ccpol_ipi_compute: non-cubic/non-orthogonal cell
ccpol_ipi_compute: non-cubic/non-orthogonal cell
ccpol_ipi_compute: non-cubic/non-orthogonal cell
ccpol_ipi_compute: non-cubic/non-orthogonal cell
ccpol_ipi_compute: non-cubic/non-orthogonal cell
ccpol_ipi_compute: non-cubic/non-orthogonal cell
ccpol_ipi_compute: non-cubic/non-orthogonal cell
ERROR: CCpol2025 i-PI driver currently supports only non-tilted cubic cells.
cell_h_bohr =
Infinity Infinity Infinity
NaN Infinity Infinity
NaN NaN Infinity
ERROR: CCpol2025 i-PI driver currently supports only non-tilted cubic cells.
cell_h_bohr =
Infinity Infinity Infinity
NaN Infinity Infinity
NaN NaN Infinity
ERROR: CCpol2025 i-PI driver currently supports only non-tilted cubic cells.
cell_h_bohr =
Infinity Infinity Infinity
NaN Infinity Infinity
NaN NaN Infinity
ERROR: CCpol2025 i-PI driver currently supports only non-tilted cubic cells.
cell_h_bohr =
Infinity Infinity Infinity
NaN Infinity Infinity
NaN NaN Infinity

When I use 3B interaction cutoff 5 or above I get above error. Can anyone guide me where is the issue or am i missing something