[CPMD-list] linear response calculation

[Salomon Billeter]

Hi,

> 1.) VIBRATIONAL ANALYSIS LR is currently broken (and has been for
>     quite some time). you can do a LINEAR RESPONSE calculation with
>     &RESP PHONON &END instead. check out the vibanal subdirectory
>     in the CPMD test suite.

The default AUTOMATIC optimizer (switching between optimizers depending on
the gradient) will run into troubles. However, if you are selecting the
DIIS or the PCG optimizers to solve the LR equations, the code will run
just fine and produce reasonable results in many cases. It's a good idea
anyway to check and to add a section &LINRES ... &END instead of going with
the defaults (like in the test examples methan*). I'll look into the
problems of AUTOMATIC when I find the time.

Best regards,
Salomon