[Wien] lapw0 error fora heavy compound

[Laurence Marks]

I suspect that this is a "feature" of the new approach to the
calculation of the XC potential in lapw0 when you are using a large
cell with a large oversampling in case.in0. The memory allocation is
not optimized, particularly for a non-spin polarized calculation, so
can be too big. At the present moment the only thing you can do is
reduce the oversampling and/or reduce GMAX in case.in2. In the later
case you can use for your fft sizes:

-1 -1 -1 1.5

The -1 will make the code use the default; the last number, 1.5, is
the oversampling.

On 4/18/07, samaneh javan <samjavan at gmail.com> wrote:
> Dear users,
>   I am calculating a heavy compound which has more than 50 atoms, But I have
> this error at the frdt itteration on running lapw0;
> 0: ALLOCATE: 1289945088 bytes requested; not enough memory
>
> How can I solve this problem?
> Thanks in advance for your help
> Sama javan
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-- 
Laurence Marks
Department of Materials Science and Engineering
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Northwestern University
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email: L-marks at northwestern dot edu
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