| 查看: 2915 | 回复: 1 | |||
zyqh铁杆木虫 (著名写手)
|
[求助]
算自旋轨道耦合（SOC）时报错。
|
|
第一步普通的DFT优化没问题 第二步加了SOC参数的scf没问题 第三步读取上一步的波函数和电荷密度，计算能带时报错：请问下这是什么原因，求高手解答下。 LDA part: xc-table for Pade appr. of Perdew found WAVECAR, reading the header number of k-points has changed, file: 8 present: 121 trying to continue reading WAVECAR, but it might fail WARNING: stress and forces are not correct POSCAR, INCAR and KPOINTS ok, starting setup WARNING: small aliasing (wrap around) errors must be expected FFT: planning ... reading WAVECAR reading wavefunctions of collinear run, up the WAVECAR file was read sucessfully charge-density read from file: XXX magnetization density of overlapping atoms calculated LAPACK: Routine ZPOTRF failed! 1 9 1 LAPACK: Routine ZPOTRF failed! LAPACK: Routine ZPOTRF failed! 1 9 1 LAPACK: Routine ZPOTRF failed! LAPACK: Routine ZPOTRF failed! 1 9 1 LAPACK: Routine ZPOTRF failed! LAPACK: Routine ZPOTRF failed! 1 9 1 LAPACK: Routine ZPOTRF failed! -------------------------------------------------------------------------- MPI_ABORT was invoked on rank 2 in communicator MPI_COMM_WORLD with errorcode 1. NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. You may or may not see output from other processes, depending on exactly when Open MPI kills them. |
回复此楼» 收录本帖的淘帖专辑推荐
 自旋轨道耦合 |
» 猜你喜欢
有多少人是今天查系统知道结果的？
已经有18人回复
-
基金系统什么内容也没有
已经有6人回复
-
国自然面上复盘~欢迎讨论
已经有12人回复
-
为什么资助数各大高校都创新高，自己申请怎么就这么难
已经有9人回复
-
售SCI一区文章，我:8O5.5.1.O5.4,科目全,可伽急
已经有3人回复
-
哪位高人中了，把查询到的截图贴出来让我看看，让我长长见识
已经有6人回复
-
售SCI文章，我:8O5.5.1.O.54,科目齐全,可+急
已经有4人回复
-
面上合作单位盖章
已经有5人回复
-
导师吐槽：我怎么摊上了这么个极品研究生！
已经有7人回复
-
申请删除本帖
已经有7人回复
2楼2018-04-13 11:02:58
30
