mirror of https://gitlab.com/QEF/q-e.git
76 lines
3.1 KiB
Plaintext
76 lines
3.1 KiB
Plaintext
Please see Examples directory for the format of the input file
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lr_input
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prefix ’pwscf’
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Sets the prefix for generated and read files. The files
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generated by the ground state pw.x run should have this
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same prefix.
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outdir ’./’
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The directory that contains the run critical files, which
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include the files generated by ground state pw.x run.
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wfcdir unset
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The directory where the scratch files will be written and read.
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Restart related files are always written to outdir.
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restart .false.
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When set to .true., turbo lanczos.x will attempt to restart
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from a previous interrupted calculation. (see restart_step
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variable).
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restart_step itermax
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The code writes restart files every restart step iterations.
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Restart files are automatically written at the end of itermax
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Lanczos steps.
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lr verbosity 1
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This integer variable controls the amount of information written
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in standard output.
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disk_io default
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Fine control of disk usage. Currently only 'reduced' is
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supported where no restart files are written, apart from the
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'default' mode.
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lr_control
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itermax 500
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Number of iterations to be performed.
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ipol 1
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An integer variable that determines which element of the
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dynamical polarizabil- ity will be computed: 1 → αxx(ω),
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2 → αyy(ω), and 3 → αzz(ω). When set to 4, three Lanczos chains
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are sequentially performed and the full polarizability tensor
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and the absorption coefficient are computed.
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nipol 1 if ipol < 4; 3 if ipol=4
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Determines the number of zeta coefficients to be calculated for
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a given polarization direction.
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ltammd .false.
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When set to .true. the Tamm-Dancoff approximation is used in
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constructing the Liouvillian.
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no_hxc .false.
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When set to .true. the change in the internal field (Hartree and
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exchange-correlation) is ignored in the calculation, resulting
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in an independent electron approximation.
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charge_response 0
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When set to 1, the code computes the response of the charge
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density and writes it into a file format determined by the
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variable plot type. Setting charge response to 1 makes the
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presence of the card lr post mandatory.
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lr_post
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omeg 0.0
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The response of the charge density is calculated for this
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transition energy (in Rydberg units)
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epsil 0.0
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The broadening/damping term (in Rydberg units).
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beta gamma_z_prefix ’pwscf’
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The prefix of the file where the beta gamma zeta coefficients
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from the first calculation can be set manually using this
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parameter. The file outdir/beta gamma z prefix.beta gamma z.x
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(where x=1-3) must exist.
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w_T_npol 1
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Number of polarization directions considered in the previous
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calculation. It must be set to 3 if in the previous calculation
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ipol=4, it must be set to 1 otherwise.
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plot type 1
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An integer variable that determines the format of the file
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containing the charge density response. 1: A file containing
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the x y z grid coordinates and the corre- sponding value of the
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density is produced 2: The density response is written in
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Xcrysden format 3: The density response is written in the
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gaussian cube format
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