[Wien] hyper fine field on different platforms

[Gerhard Fecher]

Some additions to the remarks of Ludmylla,
Did you use the same convergence criteria and were both calculations converged ?
Is the total energy of the converged calculations the same ?
Was the number of cycles, the charge and energy convergence the same in both cases, 
a qick check of the data from the last cycles in the dayfile might be helpfull.

Ciao
Gerhard


-----Ursprüngliche Nachricht-----
Von: wien-bounces at zeus.theochem.tuwien.ac.at im Auftrag von Lyudmila Dobysheva
Gesendet: Mi 01.11.2006 07:45
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] hyper fine field on different platforms
 
On 31 October 2006 16:12, Björn Hülsen wrote:
>  Wien2k 6.4 for a IBM Power5 system and a Pentium 4 cluster.
>  the values for the hyper fine fields show large differences
>  Pentium 4
>  :HFF001: HFF: 230.220           0.000        -320.734         -90.514
>  Power5
>  :HFF001: HFF: 369.412           0.000        -318.441           50.971

Very strange, I have never met with such. Couldn't it be that you have 
occasionally made different options for the potential approximation in 
case.in0 (LDA, GGA, ...)?
Then it is possible to obtain close numbers for the integrated over the cell 
values, but very different in the nucleus region. Look also at :RUP and :RDN. 
Are they both different? 
And look at partial numbers of s-electrons in the :QTL line?

Best wishes
Lyudmila Dobysheva
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