LDAU = .T.
LDAUTYPE = 2
LDAUL = -1 -1 2 -1 -1
LDALU = 0 0 2.9 0 0
LDAUJ = 0 0 0 0 0
LMAXMIX = 4
这是我的LDA+U格式，对应C、N、Cu、O、H，供你参考。

wmg166 发表于 2022-8-28 07:59
BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
=   PID 2899 RUNNING AT node01
=   EXIT COD ...

DFT+U  格式和内容正确吗？

876449830 发表于 2022-8-27 08:03
看上去是你的运行环境有问题。

BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
=   PID 2899 RUNNING AT node01
=   EXIT CODE: 9
=   CLEANING UP REMAINING PROCESSES
=   YOU CAN IGNORE THE BELOW CLEANUP MESSAGES
===================================================================================
   Intel(R) MPI Library troubleshooting guide:
      https://software.intel.com/node/561764
log 出现上述提示

BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
=   PID 2899 RUNNING AT node01
=   EXIT CODE: 9
=   CLEANING UP REMAINING PROCESSES
=   YOU CAN IGNORE THE BELOW CLEANUP MESSAGES
===================================================================================
   Intel(R) MPI Library troubleshooting guide:
      https://software.intel.com/node/561764

你的机器如果有或者可以安装singularity 的话，
试试我提供的版本。

签名信息中有链接。

看上去是你的运行环境有问题。