noncollinear compile

Questions regarding the compilation of VASP on various platforms: hardware, compilers and libraries, etc.


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jghe
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noncollinear compile

#1 Post by jghe » Sat Aug 10, 2013 2:44 pm

Hi All,

I can compile the noncollinear version VASP on our new cluster but it failed after 5 steps, the error is listed as following:

entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.836467743710E+02 0.83647E+02 -0.58215E+03 32768 0.739E+02
DAV: 2 -0.156876572145E+01 -0.85216E+02 -0.79466E+02 51120 0.147E+02
DAV: 3 -0.708089190908E+01 -0.55121E+01 -0.54973E+01 41472 0.416E+01
DAV: 4 -0.712675380381E+01 -0.45862E-01 -0.45857E-01 44976 0.467E+00
DAV: 5 -0.712732207402E+01 -0.56827E-03 -0.56826E-03 42384 0.518E-01 0.234E+00
Error EDDDAV: Call to ZHEGV failed. Returncode = 49 2 32

The collinear version works well on the same machine. I also could use noncollinear version do the collinear calculation (no any error).
I changed MKL, it does not work neither.
Any suggest?

Thank you!

Jiangang
Last edited by jghe on Sat Aug 10, 2013 2:44 pm, edited 1 time in total.

support_vasp
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Re: noncollinear compile

#2 Post by support_vasp » Wed Sep 04, 2024 12:55 pm

Hi,

We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. The team has since expanded. If we can still help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.

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