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by YUMA
Tue Jan 19, 2021 4:57 am
Forum: Ground state
Topic: Problems related to calculation of momentum distribution of Fe-Cu
Replies: 0
Views: 1278

Problems related to calculation of momentum distribution of Fe-Cu

Dear all, I try to obtain the momentum distribution of copper and iron (posdopper: 1, ixcpositron: 2). However, the calculation stops in the middle, and the Doppler file and the error file are not outputted. I do not know why the calculation stops. Calculation can be performed normally with nkpt64 (...