On 04/08/2023 16:13, Zimmi Singh wrote:
1) In the nscf calculations, I added the 'nbnd' tag in the input file (nscf1.in). However, when examining the output file (nscf1.out), the polarization value was displayed as NaN
It happens only if you use many processors and many empty bands. The reason is quite stupid: a matrix that should be 1 on the diagonal for empty bands is instead equal to the number of processors. This does not affect the final result but may produce floating-point overflow when computing the determinant. It will be fixed in the next version. For the time being, use less empty bands (they are useless anyway for Berry's phase calculation)
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