[QE-users] Some chi were not found error

a.pramos a.pramos at alumnos.upm.es
Mon Mar 21 16:36:44 CET 2022


Hello everyone,

I'm trying to calculate the U and V parameters for ferrocene. Despite 
setting a extremely high dist_thr of 1.d-1 in the hp.in code, some pairs 
of atoms are still not recognized. What shall I do?

Best regards,
Álvaro
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