[CPMD-list] An error while performing wavefunction optimization

[Juerg Hutter]

Yes, good idea. I missed that.

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Juerg Hutter                   Phone : ++41 44 635 4491
Physical Chemistry Institute   FAX   : ++41 44 635 6838
University of Zurich           E-mail: hutter at pci.unizh.ch
Winterthurerstrasse 190
CH-8057 Zurich, Switzerland
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On Mon, 12 Feb 2007, Philip Shemella wrote:

> Hi, I think also you mean to request CELL ABSOLUTE:
>
>>  &SYSTEM
>>    ANGSTROM
>>    SYMMETRY
>>    0
>>    CELL
>>    29.0  29.0  17.5  0  0  0
>>    CUTOFF
>>    100.0
>>    CHARGE
>>    1
>>  &END
>
>
> with ABSOLUTE then you enter a, b, c
> without ABSOLUTE then you enter a, b/a, c/a
>
> see manual here:
> http://www.cpmd.org/manual/node44.html#CELL
>
>
> Phil
>
>