Dear Dr. Jardillier,

The number specified after MAXMEMORYUSAGE should be in MB,
so a typical use would be to specify

MAXMEMORYUSAGE 300

once in your input file at any place, except within a block key.
The value for maxmemoryusage should ideally be as small as possible
to let your calculation run through.

DISK nofit nobasis

should be the default, so you do not have to specify this explicitly.

Best regards,
Stan van Gisbergen
 
Jardillier Nicolas wrote:

>hello dear all,
>i have a problem with my memory space. The gradient can't be calculate
>for the geometry optimization, cause i hadn't enough free space, so i
>put in my input "disk nofit nobasis" to SCF direct calculation and
>"maxmemoryusage 130000" but the calculation fall through.
>The cartesian basis functions that participate in this irrep (total
>number = 2291), there is 160 atoms.
>
>
>my input looks like this :
>
> restart t21.newsodalite-cis-CuI_optgeo
> DISK nofit nobasis
> occupations keeporbitals=1000
> maxmemoryusage 130000
>
> geometry
> iterations 100
> optim all
> end
>
> scf
> iterations 500
> end
>
> xc
> GGA PBE
> end
>
>
>Maybe someone have a good idea to minimize the size of my calcul, .... I
>hope so.....
>
>Thanks for help dear list,
>Nicolas Jardillier.
>
>
>
>
>

-- 
Dr. S.J.A. van Gisbergen
Scientific Computing & Modelling NV
TC, FEW, Vrije Universiteit
De Boelelaan 1083
1081 HV Amsterdam 
The Netherlands 
T +31-20-4447626
F +31-20-4447629
vangisbergen_at_scm.com
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