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BugsBugs that only solvable with sufficient knowledge of DFTBugs that only solvable with sufficient knowledge of DFT
Description
Describe the bug
I am performing DFT simulations (using SDFT) of warm dense deuterium with ABACUS v3.9.0.22. My system contains 4 atoms in an NVT ensemble with a very high initial temperature (4e6 K) and density (1596.49gcc). When I set the plane‑wave cutoff ecutwfc = 70 Rydberg, the code immediately fails with ERROR! Current core has no plane waves! Please reduce the cores. even though I am using only 1 MPI process. After increasing the cutoff to 700 Rydberg, the run starts but produces an enormous number of warnings rgen, too many r-vectors (from 201 up to 1023 repeatedly) and eventually crashes with a double free or corruption error.
Expected behavior
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To Reproduce
Environment
ABACUS version: 3.9.0.22
MPI: OpenMPI (mpirun)
Hardware: CPU-only, Intel Xeon Gold 6132
Additional Context
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BugsBugs that only solvable with sufficient knowledge of DFTBugs that only solvable with sufficient knowledge of DFT