Sample directory: band/e_H_chain
The input for a one-dimensional system is no different from that for a three-dimensional system. No tests have been performed on two-dimensional systems yet in combination with the TDDFT code. It is therefore not expected to work. Besides the number of frequencies, and the beginning and end frequency of the frequency range, the RESPONSE block also contains stricter than default convergence criteria (cnvi and cnvj) for the fit coefficients describing the density change.
$ADFBIN/band << eor Title H2-chain ACCURACY 5 KSPACE 3 DEPENDENCY BASIS 1e-10 RESPONSE nfreq 10 strtfr 0d0 endfr 15d-3 cnvi 1d-5 cnvj 1d-5 END DEFINE HX = 4.5 END LATTICE HX END ATOMS H 1.0 0.001 0.0 -1.0 -0.001 0.0 END ... END INPUT eor
The output for this calculation will give rise to a table like the following one:
=================================================================
== Frequency === Polarizability(xx) ==
== a.u. == e.V. === Re == Im ==
=================================================================
0.166667E-02 0.453512E-01 127.119 0.00000
0.333333E-02 0.907023E-01 127.201 0.00000
0.500000E-02 0.136054 127.338 0.00000
0.666667E-02 0.181405 127.530 0.00000
0.833333E-02 0.226756 127.778 0.00000
0.100000E-01 0.272107 128.083 0.00000
0.116667E-01 0.317458 128.446 0.00000
0.133333E-01 0.362809 128.868 0.00000
0.150000E-01 0.408161 129.351 0.00000
=================================================================
== Frequency === Chi_JJ (xx) ==
== a.u. == e.V. === Re == Im ==
=================================================================
0.00000 0.00000 -2.74118 0.00000
0.166667E-02 0.453512E-01 -2.74153 0.00000
0.333333E-02 0.907023E-01 -2.74259 0.00000
0.500000E-02 0.136054 -2.74436 0.00000
0.666667E-02 0.181405 -2.74685 0.00000
0.833333E-02 0.226756 -2.75005 0.00000
0.100000E-01 0.272107 -2.75399 0.00000
0.116667E-01 0.317458 -2.75866 0.00000
0.133333E-01 0.362809 -2.76409 0.00000
0.150000E-01 0.408161 -2.77028 0.00000
=================================================================
