Problems related to calculation of momentum distribution of Fe-Cu

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YUMA
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Joined: Wed Jan 13, 2021 8:14 am

Problems related to calculation of momentum distribution of Fe-Cu

Post by YUMA » Tue Jan 19, 2021 4:57 am

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 (4 × 4 × 4) in the unit cell. However, if you set nkpt to 64 or higher, problems will occur. What parameter is bad in the input file? The input file, output file, and log file are shown below.
Any help would be much appreciated.
Attachments
tpositron_fe16.in
(19.45 KiB) Downloaded 20 times
tpositron_fe16.out
(85.66 KiB) Downloaded 16 times
log.rtf
(547 KiB) Downloaded 17 times

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