JDFTx  1.4.2
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bgw-params

Syntax:

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

Description:

Control BGW output. Possible keys and value types are:

  • blockSize : Block size for ScaLAPACK diagonalization (default: 32)
  • clusterSize : Maximum eigenvalue cluster size to allocate extra ScaLAPACK workspace for (default: 10)
  • EcutChiFluid : KE cutoff in hartrees for fluid polarizability output (default: 0; set non-zero to enable)
  • freqBroaden_eV: Broadening (imaginary part) of real frequency grid in eV (default: 0.1)
  • freqNimag : Number of imaginary frequencies (default: 25)
  • freqPlasma : Plasma frequency in Hartrees used in GW imaginary frequency grid (default: 1.), set to zero for RPA frequency grid
  • freqReMax_eV : Maximum real frequency in eV (default: 30.)
  • freqReStep_eV : Real frequency grid spacing in eV (default: 1.)
  • nBandsDense : If non-zero, use a dense ScaLAPACK solver to calculate more bands
  • q0 : Zero wavevector replacement to be used for polarizability output (default: (0,0,0))

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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