[CPMD-list] I cant use ODIIS NO_RESET

[Ari.P.Seitsonen at iki.fi]

Dear Cao Dayong,

> My CPMD 3.7 programme is upgraded from 3.5, this is a part of my inputfile:
> 
> &CPMD
>   ODIIS  NO_RESET
>   OPTIMIZE GEOMETRY XYZ
>   ISOLATED MOLECULE
> &END

You need to provide a value for the option "NO_RESET", for example

&CPMD
  ODIIS  NO_RESET=-1
    10
...
&END

That is, resets are switched off and the DIIS algorithm uses 10
vectors.

    Greetings from Zurich,

       apsi

PS There's also a way to give 'NO_RESET' in the input without the
  keyword 'ODIIS', please read the file 'control.F' in the source code
  if you are interested in this

-- 
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 Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
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