Dear Sir,
The convergence of Born effective charge calculated by the LEPSILON=TRUE seems to fluctaute with K-point mesh as below (PAW-GGA):
K-point First line of MACROSCOPIC STATIC DIELECTRIC TENSOR (including local field effects in DFT)
11x11x1 9.364331 -3.975119 0.121199
21x21x1 38.646888 -31.891413 0.159521
31x31x1 65.257384 -59.871065 0.125245
33x33x1 30.594896 -7.604494 0.661099
35x35x1 26.297830 -18.939575 0.181095
37x37x1 16.397825 -9.404489 0.172210
39x39x1 15.842240 -8.709141 0.179541
41x41x1 25.648115 -18.552309 0.180129
the unit cell is a slab:
3.6556369181895709 0.0100985412259583 0.1151102695314277
0.0100985412259583 3.6556369181895709 0.1151102695314278
0.7505360067390483 0.7505360067390483 26.2527505838970825
How can I get a reasonable Born effective charge for this system?
Thanks!
Born effective charge vs K-mesh
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cslin
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Re: Born effective charge vs K-mesh
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