mirror of https://gitlab.com/QEF/q-e.git
19 lines
794 B
Plaintext
19 lines
794 B
Plaintext
This example illustrates the use of the option occupations='from_input'.
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1) make an LDA self-consistent calculation for an isolated Al atom by
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specifying the occupancy of each band in the input file. There are 6
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bands (nbnd=6) whose occupancies are:
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2.0 0.3333333333333 0.333333333333 0.3333333333333 0.0 0.0
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(input=al.in, ouput=al.out)
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2) make a sigma-GGA spin-polarized (nspin=2) self-consistent calculation
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for an isolated O atom by specifying the occupancies of each band in
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each spin channel (for each k-point: only gamma in this example):
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1.0 1.0 1.0 1.0 0.0 0.0
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1.0 0.33333333333 0.33333333333 0.33333333333 0.0 0.0
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(input=O.in, output=O.out)
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3) the sama as in point 2), but with the gamma version of the code.
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(input=O_gamma.in, output=O_gamma.out)
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