[Wien] Estimating the RAM

[Luis Ogando]

Dear Prof. Blaha,

   Thank you very much for your help !
   All the best,
                        Luis



2013/6/11 Peter Blaha <pblaha at theochem.tuwien.ac.at>

> nmat=10000, real case:    The H matrix has 10^4 *10^4 elements, one
> element is stored
> in 8 bytes  ~ 10^9 bytes = 1 GB.
>
> We need probably 50 % or so more (for eigenvectors and other arrays).
>
> Without inversion (complex case), you need twice as much memory.
>
> PS: more exact values:  take a know case and look at a "top" command while
> lapw1 is running.
>
> Am 11.06.2013 14:30, schrieb Luis Ogando:
>
>> Dear WIEN2k community,
>>
>>     Is there any way to estimate (even roughly) the RAM that will be
>> required in a calculation using the "x lapw1 -nmat_only" result (or any
>> other command) ?
>>     Many thanks,
>>                  Luis
>>
>>
>>
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>>
> --
> ------------------------------**-----------
> Peter Blaha
> Inst. Materials Chemistry, TU Vienna
> Getreidemarkt 9, A-1060 Vienna, Austria
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> email: pblaha at theochem.tuwien.ac.at
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