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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Does the IALGO=38 work for large supercell?
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zhangyg
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Does the IALGO=38 work for large supercell?
Last edited by zhangyg on Sat Nov 10, 2007 10:56 am, edited 1 time in total.
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admin
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Does the IALGO=38 work for large supercell?
DAV works for MD in large supercells as well, please check your OUTCAR file for the actually used choice of ALGO.
Last edited by admin on Mon Nov 12, 2007 11:16 am, edited 1 time in total.
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zhangyg
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Does the IALGO=38 work for large supercell?
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.