The ABINIT Users Mailing List ( CLOSED )

[<whoming@sohu.com>]

Dear Abiniters,

I am a beginer of ABINIT.

I learned ABINIT by re-calculating the work published in PRB 65, 094302 (2002),

in which, 8 IR-active modes were reported including 4 Eu modes and 4 Au modes

as shown in Table. I.

But I can just find 4 Eu modes and 2 Au modes from my calculation, for which,

the input file and results are attached.

My analysis of output of ANADDB is as following:

Mode 1, A2u,acoustic mode,along z-axis;

Mode 2, 3, Eu,acoustic mode, along y, x-axis, respectively;

Mode 4, 5, degenerate,119.3 cm-1, Eg, Raman-active;

Mode 6, 7, having TO(235.7 cm-1)-LO(266.3 cm-1) splitting when E//a,b,

no TO-LO splitting when E//c (235.7), Eu, IR-active;

Mode 8, 269.4 cm-1, A1g, Raman-active;

Mode 9, 315.3 cm-1, A2u, IR-active;

Mode 10, 475.2 cm-1, A2u, IR-active;

Mode 11, 15, having TO(485.2 cm-1)-LO(599.6 cm-1) splitting when E//a,b,

TO(485.2 cm! -1)-LO(587.4 cm-1) when E//c,

Eu, IR-active;

Mode 12, 513.9 cm-1, A1g, Raman-active;

Mode 13, 14, degenerate, 545.4cm-1, Eg, Raman-active.

The frequencies is some different from those published due to the different

parameters used during the calculation.

Is there anything wrong in my calculation and analysis?

Your kind help and suggestions are greatly appreciated!

Yours,

Whoming

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Attachment: Y2O2S_gamma.in
Description: Binary data

Attachment: anaddb.in
Description: Binary data

Attachment: anaddb.files
Description: Binary data

Attachment: Y2O2S_gammao_DS3_DDB
Description: Binary data

Attachment: Y2O2S_gamma.out
Description: Binary data

Attachment: E_along_x_anaddb.out
Description: Binary data

Attachment: E_along_z_anaddb.outA
Description: Binary data