[CPMD-list] (no subject)

[Rad Balu]

Hi,

I am working on the second approach and when I get things working and tested
against few systems I will provide the group with the scripts. I can't find
enough details about the geo interface either in the documentation or in the
code. There are couple of lines of comments in the code that is not even
saying how to invoke the interface for properties such as dipoles (local).

I am also running the MD runs (dipole dynamics) for a system with 56 atoms.
So far it has accumulated around 50000 dipole data points. When I run the
fourier program that I downloaded from the tutorial web site, I only get
about 25 - 30 frequencies. Do I have do accumulate lot more points for such
a calculation and if so, roughly how many more points may be required?

I am also exploring the package pwscf for intensity calculations. From the
document for the package it appears that it supports IR intensity
calculations and it also has cpmd as part of the package. What is the
relation between these two packages ?(that is pwscf and cpmd) Is it possible
to use the code in pwscf for intensity calculations with cpmd modules?

Can pwscf be compiled with intel compiler for IA64 and MPI architecture?

Thanks in advance for providing any pointers.
Rad
----- Original Message ----- 
From: "Salomon Billeter" <ZRLSRB at ch.ibm.com>
To: <axel.kohlmeyer at theochem.ruhr-uni-bochum.de>; "Rad Balu"
<radbalu at comcast.net>
Cc: <cpmd-list at cpmd.org>
Sent: Friday, April 15, 2005 3:40 AM
Subject: Re: [CPMD-list] (no subject)


> Dear Rad, dear Axel,
>
> > RB> I am wondering whether it is possible to invoke cpmd
programmatically
> to
> > RB> perform a sequence of single point energy calculations. My intent is
> to
> > RB> perform such calculations to calculcate intensities and anharmonic
> > RB> frequencies. I would like to have any suggestions on how to go about
> it
> > RB> if it is feasible at all.
> >
> > dear rad,
> >
> > i see two ways how you can do this:
> >
> > a) you modify the sourcecode of CPMD and write a 'driver'
> >    routine to repeatedly call the subroutine wfopts and
> >    then just modify any parameters you see fit (within the
> >    constraints of what can be changed without initializing
> >    everything from scratch).
>
> a starting point for this already exists, see c)
>
> > b) you write a script/program to generate a series of input
> >    files and then run them one after another (or in parallel,
> >    if you have the resources).
> >    if you just move some coordinates around a little bit, you
> >    can also just modify the GEOMETRY file between runs and do a
> >    RESTART WAVEFUNCTION COORDINATES GEOFILE LATEST with the _same_
> >    input file. this way you can re-use the wavefunction of the
> >    previous runs and may be able to save some time.
>
> c) you can use the EGO interface by choosing INTERFACE EGO in the
>    &CPMD section. This interface is very versatile and not limited
>    to QM/MM. You'll find more information in the file egointer.F
>    and in the manual. There is a simple handshake using files, and
>    both the input and the output are exchanged using files.
>
> Best regards,
> Salomon
>