Messages

1

General Questions and Answers / Relevance of polarized orbital

« on: September 21, 2009, 16:02 »

Hi,

I've got a little question about polarized orbitals. I think using this kind of orbitals in the basis set can be relevant or not in accordance with the element and the configuration. So, I'm wondering for a criteria to decide if we have to use polarized or not for the elements in my configuration.

My idea for now is to look at the output file with high verbosity after the convergence of a polarized self-consistent calculation :
104  C     q =  3.86388 [ s:  0.562, s:  0.478, py:  0.631, pz:  0.337, px:  0.525, py:  0.302, pz:  0.507, px:  0.401, d(-2):  0.012, d(-1):  0.028, d( 0):  0.025, d( 1):  0.032, d( 2):  0.022 ]
(results from a doublezetapolarized calculation)

We can see by making the sum of the square of each coefficient that the polarized part is only 0.166% of the total. So in this case I want to say that using polarized orbitals for this atom is unnecessary.

Do you think that my reasoning is right ? What's the minimal percentage to say that's polarized is unnecessary ?

2

Installation and License Questions / Re: Problem with a parallel version on a cluster

« on: February 24, 2009, 13:29 »

I forgot to say that i use ATK version 2008.10

3

Installation and License Questions / Problem with a parallel version on a cluster

« on: February 24, 2009, 12:31 »

Hi,

I do some calculations on a cluster which I'm not the manager. I use four processors and I think it don't work correctly. The script has to write some text during the calculations but it prints four times ! So I think it's like there is four serial process and not parallel.

Could somebody confirm that there is a problem ? If there is, what could I say to the manager of the cluster ? Is it a problem of installation ?

Thanks !

CVD