[Wien] puzzle on NMATMAX

sohusohuzu@sohu.com sohusohuzu at sohu.com
Fri Dec 29 03:20:09 CET 2006


Dear wien user<p>         In userguide it said that" You should de&#64257;ne NMATMAX, i.e. the maximum matrixsize (number of basisfunctions).<p>This value should be adjusted according to the memory of your hardware. Rough estimates<p>are:<p>NMATMAX= 5000 ==> 256MB (real) or 500MB (complex, without inversion symmetry)<p>NMATMAX=10000 ==> 1GB (real) (==> cells with about 80-150 atoms/unitcell) If you<p>choose it too large, lapw1 will start to “page” leading to inacceptable performance or a crash"<p>           1.I wonder that "256MB ,500MB or 1GB" above mean what.  Is the size limit of generated file or computer's memory volume.If I want to  caculate a unitcell of 200 atoms    what shou  ld    I   do    ,.?      <p> 2.  If   I increase the number of NUME   when I caclulate  a large unitcell   or  I<p>caclate a atoms with   more electrons?  
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