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guodonglin至尊木虫 (职业作家)
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[求助]
运行vasp后报错 已有1人参与
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我的体系比较大，有96个原子，所以我用了实空间，请大家帮我看看报错信息， POTLOK: cpu time 0.47: real time 0.47 SETDIJ: cpu time 0.07: real time 0.07 EDDIAG: cpu time 372.15: real time 372.19 WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 32 WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 3 WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 4 WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 11 WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 15 WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 3 WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 4 WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 12 WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 3 WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 12 WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 3 WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 12 WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 4 WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 12 [ 来自科研家族 磁性材料 ] |
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06022045
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2楼2012-01-04 17:51:45
mazuju028
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感谢参与，应助指数 +1
liliangfang(金币+1, 专家考核): 多谢指教 2012-01-04 18:20:20
感谢参与，应助指数 +1
liliangfang(金币+1, 专家考核): 多谢指教 2012-01-04 18:20:20
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这个原因很多，可能的改正方法： 1) 快速算法不合适，修改ALGO； The diagonalization algorithm is not stable for your system -> Change ALGO = Normal or ALGO = Fast in your INCAR file 2) 构型不合理，修改离子算法 Your geometry is not reasonable. Maybe your initial structure or the algorithm handling ion relaxation is giving a bad structure -> Switch to a different ion relaxation scheme (IBRION line in your INCAR) -> Reduce the step size of the first step by reducing the POTIM value in your INCAR 3) Problem with your LAPACK installation -> Use the LAPACK routines that came with the VASP library tar-file (vasp.4.lib) 4) If the error does not go away even if you already did the thing described in part 1 (ALGO change), then there may be a problem with LAPACK. -> Disable the calls to ZHEGV subroutine. This can be done by commenting the line # define USE_ZHEEVX in subroutines davidson.F, subrot.F and wavpre_noio.F. -> Recompile VASP after you changed the subroutines 5) I was using 32 cpu when I took the error and the error disappeared for 16 cpu. 6) Please try if it works by adding "LSCALAPACK = .FALSE." in your INCAR. 7) We found that there's an error in the way VASP calculates k-points when using the Monkhorst-pack scheme and that the problem would be fixed if we used Gamma centered instead. [ Last edited by mazuju028 on 2012-1-4 at 18:04 ] |
3楼2012-01-04 18:02:49
4楼2020-06-28 15:02:48
