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by jejung
Thu Dec 25, 2014 7:22 pm
Forum: Bader
Topic: Incorrect electron number in high NGX(Y,Z)F
Replies: 1
Views: 10957

Incorrect electron number in high NGX(Y,Z)F

Dear Prof. Graeme, I'm trying to find proper fft grid resolution for my system - Hg and hematite slab including core charge. Original grid size was 72x72x800 in CHGCAR. I increased grid size to 108x108x800, 216x216x800, 288x288x800, 432x432x800 and 800x800x800 with LAECHG=.TRUE and then followed the...

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