[Wien] NUME parameter

[Michael Gurnett]

So If I understand correctly I should be able compile with the following
parameters

NMATMAX            real:    14000    complex:    7000
NUME                     real:    2800      complex:    1400


If one assumes that with an increase of 1 Gb (going from 1 to 2 Gb) allows
for an increase in NMATMAX of sqrt(2)*10000 (NMATMAX for 1 Gb of memory).
Have I understood this correctly. Or should I use parameters a bit lower
just to be on the safe side,

NMATMAX            real:    13000    complex:    6500
NUME                     real:    2600      complex:    1300


Thanks for the help

Michael



----- Original Message ----- 
From: "Peter Blaha" <pblaha at zeus.theochem.tuwien.ac.at>
To: <wien at zeus.theochem.tuwien.ac.at>
Sent: Wednesday, November 19, 2003 4:33 PM
Subject: Re: [Wien] NUME parameter


> > Is the size of NUME at all hardware related, or should one increase this
> > value from the default for machines with larger memory. Am about to
> > compile on a 2 Gb machine. Was going to use the following parameters
> >
> > NMATMAX 20000 real ... 10000 complex
>
> ?? 2 x 2 = 4  .... needs about 4 Gb of memory!
>
> > NUME ???? real ... ???? complex
>
> Besides the matrices NMATxNMAT there is a big array of "eigenvectors" of
> dimension NUME*NMAT
>
> If you assume: NMAT=10000 ==> 100 atoms/cell; 1 atom -->about 10 states
(s,p,d)
> ==> you will have at most 1000 eigenvalues to consider.
> (Of course when semicore states or f-states or many unoccupied states are
> of interest you may increase it. Also, maybe you want to handle 200 atoms
> with NMATMAX=10000, so double it,.....
>
> Typically set NUME about 10-20% of NMATMAX.
>
>                                       P.Blaha
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
> Email: blaha at theochem.tuwien.ac.at    WWW:
http://info.tuwien.ac.at/theochem/
> --------------------------------------------------------------------------
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