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Infant83 / VASPBERRY

Berry curvature and Chern number calculations with the output (WAVECAR) of VASP code
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Semi-metal calculation #19

Closed high-velocity-rotating-pigeon closed 7 months ago

high-velocity-rotating-pigeon commented 7 months ago

I'm trying to calculate Chern number of a 2D semi-metal with MPI version. WAVECAR produced through a noncollinear non-magnetic calculation. (Anyway, I set 'ISPIN = 2' in INCAR but got 'ISPIN = 1' in OUCAR, I have no idea if it's right) No BERRYCURV.dat produced, and I found such lines in my slurm output file: forrtl: severe (25): record number outside range, unit 10, file /**/WAVECAR Image PC Routine Line Source vaspberry 000000000042D81B Unknown Unknown Unknown vaspberry 0000000000449B0A Unknown Unknown Unknown vaspberry 0000000000416052 Unknown Unknown Unknown vaspberry 0000000000414B3D Unknown Unknown Unknown vaspberry 000000000040F19A Unknown Unknown Unknown vaspberry 00000000004036E2 Unknown Unknown Unknown libc-2.28.so 0000146D0D782493 libc_start_main Unknown Unknown vaspberry 00000000004035EE Unknown Unknown Unknown forrtl: severe (36): attempt to access non-existent record, unit 10, file /****/WAVECAR Image PC Routine Line Source vaspberry 000000000042D81B Unknown Unknown Unknown vaspberry 000000000044B85E Unknown Unknown Unknown vaspberry 00000000004497BA Unknown Unknown Unknown vaspberry 0000000000416902 Unknown Unknown Unknown vaspberry 00000000004141C7 Unknown Unknown Unknown vaspberry 000000000040F19A Unknown Unknown Unknown vaspberry 00000000004036E2 Unknown Unknown Unknown libc-2.28.so 000014C969144493 libc_start_main Unknown Unknown vaspberry 00000000004035EE Unknown Unknown Unknown

Can you help me?

high-velocity-rotating-pigeon commented 7 months ago

Well, I just noticed that in your example ISYM was set to -1 in INCAR, so is this the point I missed?