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Does the IALGO=38 work for large supercell?
Posted: Sat Nov 10, 2007 10:56 am
by zhangyg
I run molecular dynamics simulations of hundreds of atoms, when I set ALGO = Normal or IALGO = 38, the program always runs as RMM: instead of DAV:. But when I run the test (H2O md), the program runs as DAV:. Is it true that DAV does not work for large supercells or I set something wrong?
<span class='smallblacktext'>[ Edited ]</span>
Does the IALGO=38 work for large supercell?
Posted: Mon Nov 12, 2007 11:16 am
by admin
DAV works for MD in large supercells as well, please check your OUTCAR file for the actually used choice of ALGO.
Does the IALGO=38 work for large supercell?
Posted: Tue Nov 13, 2007 4:05 pm
by zhangyg
I checked OUTCAR, IALGO=48. In case that I removed all the options of ALGO and IALGO, it was still IALGO=48. When I put IALGO=38, the OUTCAR is still written out as IALGO=38. But I agree with you. It must be due to some error I made myself in writing the INCAR. Thanks greatly for answering the question.