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风萧萧栖金虫 (小有名气)
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[求助]
求助？！castep 计算一直都没问题，最近突然失败！
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castep 突然出现毛病，不知为何？ 最近提交了大量任务，计算了很久。突然出现一下症状。 后分别采用简单元素计算，发现Al只需要几秒的计算量的不会出现任何问题。但时间超过一定量的Mn就会有之前同样的问题出现，不解！ 搜索了很多，也没发现网上有相似问题！求帮助！！！！ ~~~~~~~~~~~~~~~~~~~ This version was compiled for x86_64-rhel4-intel11.1 on Sep 22 2010 License checkout of MS_castep successful Pseudo atomic calculation performed for Mn 3d5 4s2 Converged in 27 iterations to a total energy of -644.3874 eV wave_orthonormalise_overlap_wv_ks: ztrtri failed in inversion Current trace stack: wave_orthonormalise_over_wv_ks wave_Sorthonormalise_wv_ks wave_Sorthonormalise_wv wave_initialise_wv model_initialise castep wave_orthonormalise_overlap_wv_ks: ztrtri failed in inversion Current trace stack: wave_orthonormalise_over_wv_ks wave_Sorthonormalise_wv_ks wave_Sorthonormalise_wv wave_initialise_wv model_initialise castep Trapped SIGINT or SIGTERM. Exiting... Trapped SIGINT or SIGTERM. Exiting... MPI Application rank 1 exited before MPI_Finalize() with status 1 ~~~~~~~~~~~~~~~~~~~~~~ [ Last edited by 风萧萧栖 on 2011-10-15 at 10:48 ] |
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我的电脑是4核的啊，前面几个计算没有问题，可是后面的就出现与您同样的问题啦，求解啊！！！ 10 -3.25100363E+003 8.88735149E+000 1.06265996E+000 95.08 <-- SCF Warning: There are no empty bands for at least one kpoint and spin; this may slow the convergence and/or lead to an inaccurate groundstate. If this warning persists, you should consider increasing nextra_bands and/or reducing smearing_width in the param file. Recommend using nextra_bands of 6 to 13. 对了，不知您是在什么位置修改的nextra_bands 的啊，能否给图解一下，谢谢！！ |
13楼2012-03-12 09:02:37
风萧萧栖
金虫 (小有名气)
- 应助: 1 (幼儿园)
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------------------------------------------------------------------------ <-- SCF SCF loop Energy Fermi Energy gain Timer <-- SCF energy per atom (sec) <-- SCF ------------------------------------------------------------------------ <-- SCF Initial -1.71290375E+002 5.04864842E+001 12.32 <-- SCF 1 -6.38329936E+002 -1.80311484E+000 4.67039561E+002 45.75 <-- SCF 2 -6.50323363E+002 -5.41129023E+000 1.19934268E+001 69.59 <-- SCF 3 -6.50363384E+002 -2.87699496E+000 4.00217964E-002 95.30 <-- SCF Warning: There are no empty bands for at least one kpoint and spin; this may slow the convergence and/or lead to an inaccurate groundstate. If this warning persists, you should consider increasing nextra_bands and/or reducing smearing_width in the param file. Recommend using nextra_bands of 6 to 10. 4 NaN 2.40952756E-003 NaN 125.43 <-- SCF Warning: There are no empty bands for at least one kpoint and spin; this may slow the convergence and/or lead to an inaccurate groundstate. If this warning persists, you should consider increasing nextra_bands and/or reducing smearing_width in the param file. Recommend using nextra_bands of 6 to 10. 5 NaN 2.40952756E-003 NaN 144.72 <-- SCF Warning: There are no empty bands for at least one kpoint and spin; this may slow the convergence and/or lead to an inaccurate groundstate. If this warning persists, you should consider increasing nextra_bands and/or reducing smearing_width in the param file. Recommend using nextra_bands of 6 to 10. ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 这是用1核或2个核算的情况，计算的Mn元素，为何会出现NaN？？？ 后面提示增加empty bands，改为8以后，又出现同样提示：” Recommend using nextra_bands of 8 to 12“，之后改为12后，依然会有提示不够！！？ 用4个核就会提示如下，scf一步都不会出现，直接报错： This version was compiled for x86_64-rhel4-intel11.1 on Sep 22 2010 License checkout of MS_castep successful Pseudo atomic calculation performed for Mn 3d5 4s2 Converged in 27 iterations to a total energy of -644.3874 eV wave_orthonormalise_overlap_wv_ks: ztrtri failed in inversion Current trace stack: wave_orthonormalise_over_wv_ks wave_Sorthonormalise_wv_ks wave_Sorthonormalise_wv wave_initialise_wv model_initialise castep wave_orthonormalise_overlap_wv_ks: ztrtri failed in inversion Current trace stack: wave_orthonormalise_over_wv_ks wave_Sorthonormalise_wv_ks wave_Sorthonormalise_wv wave_initialise_wv model_initialise castep Trapped SIGINT or SIGTERM. Exiting... Trapped SIGINT or SIGTERM. Exiting... MPI Application rank 1 exited before MPI_Finalize() with status 1 ~~~~~~~~~~~~~~~~~~~~~~ 求助啊？！！！ |
2楼2011-10-16 11:20:23
风萧萧栖
金虫 (小有名气)
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3楼2011-10-17 09:55:19
风萧萧栖
金虫 (小有名气)
- 应助: 1 (幼儿园)
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- 专业: 凝聚态物性 II ：电子结构
4楼2011-10-19 16:27:09