Re: [AMBER-Developers] CUBE.dat and DISP.CHEK in DFTB

From: Gustavo Seabra <>
Date: Thu, 18 Mar 2010 23:00:44 -0300

Hi Ross,

The CUBE.dat file is the remaining of an experiment by one of Adrian's
postdocs to have DFTB write orbitals, and really should not be printed
any longer (although I believe the functionality to write it should be
left in the code, so someone can get back to it later.)

As for the DISP.CHECK file, it is a remaining of the original DFTB
code. The file is written in the first SCF of every DFTB/disp run,
with atomic dispersion parameters for each atom. The idea is that the
user can use this file to tweak the dispersion parameters for each
atom, individually (instead of based on atom types), so we kept it.
Still, it should be written *only* on DFTB/disp runs, not every DFTB

In summary, CUBE.dat should not be written, and I'd suggest just to
comment the lines that print it. The DISP.CHECK should only be written
in DFTB/disp runs. If it's being written in any other calculation, we
need to find out why. Otherwise, I'd suggest leaving it as it is.

Gustavo Seabra
Professor Adjunto
Departamento de Química Fundamental
Universidade Federal de Pernambuco
Fone: +55-81-2126-7417

On Thu, Mar 18, 2010 at 7:01 PM, Ross Walker <> wrote:
> Hi All,
> Does anybody know why the DFTB code is writing CUBE.dat and DISP.CHEK files
> on every run?
> Right now my test directories are full of these and there doesn't seem to be
> any check in place to
> 1) turn this output off (it hurts performance I think)
> 2) test this output against known save files.
> All the best
> Ross
> /\
> \/
> |\oss Walker
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> | San Diego Supercomputer Center |
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Received on Thu Mar 18 2010 - 19:30:03 PDT
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