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[求助]
HSE 计算能带时提示segmentation fault？ 已有1人参与
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用HSE06计算磁性元素的能带时，前面的PBE和HSE计算都没报错，计算能带时出错，而且是跑完第四个电子步时出错。计算态密度都不会出错。机子128G的。 running on 12 nodes distr: one band on 1 nodes, 12 groups vasp.5.2.2 15Apr09 complex POSCAR found type information on POSCAR POSCAR found : 4 types and 16 ions LDA part: xc-table for Pade appr. of Perdew ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | Your generating k-point grid is not commensurate to the symmetry | | of the lattice. This can cause slow convergence with respect | | to k-points for HF type calculations | | suggested SOLUTIONS: | | ) if not already the case, use automatic k-point generation | | ) shift your grid to Gamma (G) (e.g. required for hex or fcc lattice) | | | ----------------------------------------------------------------------------- POSCAR, INCAR and KPOINTS ok, starting setup WARNING: small aliasing (wrap around) errors must be expected FFT: planning ...( 1 ) reading WAVECAR entering main loop N E dE d eps ncg rms rms(c) DAV: 1 0.587893065932E+04 0.58789E+04 -0.18099E+05 21396 0.551E+03 DAV: 2 0.176374237326E+04 -0.41152E+04 -0.40139E+04 15300 0.180E+03 DAV: 3 0.427760916563E+03 -0.13360E+04 -0.12970E+04 16956 0.432E+02 DAV: 4 0.161401825874E+03 -0.26636E+03 -0.24833E+03 16176 0.213E+02 -------------------------------------------------------------------------- mpirun noticed that process rank 8 with PID 5971 on node node14 exited on signal 11 (Segmentation fault). -------------------------------------------------------------------------- |
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5楼2016-11-28 09:56:37
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he WAVECAR file was read sucessfully 也是直接退出 无法进入主循环 还是这个错误 distr: one band on 1 nodes, 12 groups vasp.5.2.2 15Apr09 complex POSCAR found type information on POSCAR POSCAR found : 4 types and 16 ions LDA part: xc-table for Pade appr. of Perdew ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | Your generating k-point grid is not commensurate to the symmetry | | of the lattice. This can cause slow convergence with respect | | to k-points for HF type calculations | | suggested SOLUTIONS: | | ) if not already the case, use automatic k-point generation | | ) shift your grid to Gamma (G) (e.g. required for hex or fcc lattice) | | | ----------------------------------------------------------------------------- found WAVECAR, reading the header number of k-points has changed, file: 6 present: 48 trying to continue reading WAVECAR, but it might fail WAVECAR: different cutoff or change in lattice found POSCAR, INCAR and KPOINTS ok, starting setup WARNING: small aliasing (wrap around) errors must be expected FFT: planning ...( 1 ) reading WAVECAR the WAVECAR file was read sucessfully entering main loop N E dE d eps ncg rms rms(c) -------------------------------------------------------------------------- mpirun noticed that process rank 6 with PID 3122 on node node18 exited on signal 11 (Segmentation fault). -------------------------------------------------------------------------- |
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