[Wien] how to change the number of SCF cycles

[Ricardo Faccio]

You can always set the maximum numbers of SCF cycles using " -i XX ".
For example
run_lapw -cc 0.0001 -i 40
Here you are setting a maximum of 40 cycles.
Regards
Ricardo

-------------------------------------------------------------------------
-----   Ing. Quím. Ricardo Faccio

Mail: Cryssmat-Lab., Cátedra de Física, DETEMA
Facultad de Química, Universidad de la República
     Av. Gral. Flores 2124, C.C. 1157
     C.P. 11800, Montevideo, Uruguay.
E-mail: rfaccio at fq.edu.uy
Phone: 598 2 9241860 Int. 109
           598 2 9290705
Fax:    598 2 9241906
Web:  http://cryssmat.fq.edu.uy/ricardo/ricardo.htm
----- Original Message ----- 
From: "白宇" <baiyu1982 at ss.buaa.edu.cn>
To: <Wien at zeus.theochem.tuwien.ac.at>
Sent: Tuesday, June 06, 2006 1:37 PM
Subject: [Wien] how to change the number of SCF cycles


> Dear WIEN users:
>
> One of my computer had installed the WIEN2K at 2003, which was not 
> installed by me. Now i am using it, but I find that it can only caculate 
> SCF cycles not more than 20. And futher more, during the volume optimized 
> SCF caculation, for which volume change it can only caculate 7 SCF cycles 
> (it can not meet my converge criterion). What can i do to enlarge the 
> numbers of the SCF cycles?
>
> thanks in advance.


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