exchange-params

Syntax:

exchange-params <key1> <value1> <key2> <value2> ...

Description:

Control exact exchange calculations. Possible keys and value types are:

• blockSize: Number of bands in blocks of FFTs used in exact-exchange calculation. Larger values are faster, but need more memory. (Default: 16)
• nOuterVxx: Maximum number of outer loop iterations to converge ACE exchange operator in SCF and band structure calculations. (Default: 20)

Any number of these key-value pairs may be specified in any order.

Properties:

Requires:     (None)

Forbids:     (None)

Allow multiple:    no

Default:     (None)

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