SCM: Examples

Time-dependent DFT calculations for hydrogen chain

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
 =================================================================

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