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zyqh

铁杆木虫 (著名写手)

应助: 33 (小学生)
金币: 6760.4
散金: 1454
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帖子: 2390
在线: 593.5小时
虫号: 2762045
注册: 2013-10-29
性别: GG
专业: 凝聚态物性 II ：电子结构

[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.

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