From NWChem
You are viewing a single post from the thread title above
|
|
|
Clicked A Few Times
Threads 3
Posts 12
|
|
| 3:17:10 PM PDT - Fri, Jun 1st 2012 |
|
Morning Gary,
Ideally both the number of scf and dft iterations should be modifiable -- in particular as you almost always have to at least double the default number of scf iterations for reasonably interesting inorganic molecules.
SCF doesn't need it's own task statement -- I guess dft implies scf. As far as I have experienced, task scf is only ever used when (r/u/ro)HF is explicitly used.
You would have both a scf and a dft block since they do different things. So, the only GUI changes needed are to
1. edit the names of the fields when you do dft, since changing what is labelled as 'scf maxiter' really changes the dft 'iterations' statement.
2. add some of the scf fields for dft calcs.
The logical order would be scf first, then dft.
The one question which is harder to answer (and which you ask) is what scf fields to include -- as you point out you set mult in the dft block, while if you're doing only scf you can use nopen or a string ('doublet') instead. I don't have a good answer. I don't think we need to bother about it though.
Looking at what's available when you do 'pure' SCF, I think it would be sufficient to allow (when doing dft) adjustment of the following SCF block parameters:
1. SCF convergence algorithm
2. max iterations
3. gradient
4. Computation direct/semi-direct
Everything else is already being set by dft. Also, to me it looks like the symmetry settings end up under geometry and not scf, so it's not relevant. Same goes for cosmo, which has it's own block.
As for xterm, I'm still working on my coffee so I'm not thinking clearly -- but my impression was that xterm was actually being found ok. It was the order of the switches that made things a bit screwy e.g.
xterm -e csh -i -l andy
works, but
xterm -l andy -e csh -i
does not. The shell must come before anything else.
/Andy
|
|
Edited On 3:33:14 PM PDT - Fri, Jun 1st 2012 by Ohlincha
|
|
|
AWC's:
2.5.10 MediaWiki - Stand Alone Forum Extension
Forum theme style by: AWC
