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Errors while running scf: "ERROR! Current core has no plane waves! Please reduce the cores." and "psi_norm <= 0." #7201
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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
When performing SCF calculations for 1000g/cm³ deuterium with single-process single-thread configuration on CPU, different errors occur with different values of ecutwfc (plane-wave cutoff energy in INPUT file):
- When ecutwfc = 50Ry / 60Ry, the calculation aborts with error "ERROR! Current core has no plane waves! Please reduce the cores."
- When ecutwfc = 70Ry ~ 130Ry, the calculation aborts with the error "psi_norm <= 0.0."
All tests use the same input structure and computational parameters except for ecutwfc, and the parallel configuration (1 proc, 1 thread) remains unchanged.
Expected behavior
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Environment
Device: CPU / Intel(R) Xeon(R) Gold 6132 CPU @ 2.60GHz (x2)
Parallel mode: 1 process, 1 thread
Calculation type: SCF
Material: 1000g/cm³ deuterium
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BugsBugs that only solvable with sufficient knowledge of DFTBugs that only solvable with sufficient knowledge of DFT