[Wannier] error in wannier90.x

夏宇阳 harriron at sjtu.edu.cn
Mon Apr 8 12:11:14 CEST 2024


Dear all,
I encountered some errors when i use wannier90.x.
The material is a surface slab of K(FeAs)2, which needs to do spin-polarized calculation.
I have used Wien2k to do the pre-calculation, and then i used a interface called Wien2wannier between Wien2k and wannier90.
The error occurred when i use a command which provides a wrapper script for wannier90.x.
Here are the errors:
Error in ZGESVD in overlap_project
Error on node 0: examine the output/error files for details
--------------------------------------------------------------------------
MPI_ABORT was invoked on rank 0 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.

what should i do to solve it?
Looking forward to your reply.

With regards!
Yuyang Xia

Shanghai Jiaotong University




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