Does the IALGO=38 work for large supercell?

Problems running VASP: crashes, internal errors, "wrong" results.


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zhangyg
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Does the IALGO=38 work for large supercell?

#1 Post by zhangyg » Sat Nov 10, 2007 10:56 am

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?
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Last edited by zhangyg on Sat Nov 10, 2007 10:56 am, edited 1 time in total.

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Does the IALGO=38 work for large supercell?

#2 Post by admin » Mon Nov 12, 2007 11:16 am

DAV works for MD in large supercells as well, please check your OUTCAR file for the actually used choice of ALGO.
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zhangyg
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Does the IALGO=38 work for large supercell?

#3 Post by zhangyg » Tue Nov 13, 2007 4:05 pm

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.
Last edited by zhangyg on Tue Nov 13, 2007 4:05 pm, edited 1 time in total.

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