vasp_ncl for magnetic anisotropy calculation

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venkatarohit_punyapu
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vasp_ncl for magnetic anisotropy calculation

#1 Post by venkatarohit_punyapu » Thu Oct 07, 2021 12:37 am

scaLAPACK: Routine ZPOTRF ZTRTRI failed! 1 14 1
LAPACK: Routine ZTRTRI failed!
Abort(1) on node 0 (rank 0 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0

This is the error I get when running vasp_ncl calculation. I modified the ALGO as suggested by previous vaspforum suggestions but it didn't work.
Any suggestions are appreciated? Also does vasp_ncl require any new input files apart from INCAR, POSCAR, POTCAR and KPOINTS

andreas.singraber
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Re: vasp_ncl for magnetic anisotropy calculation

#2 Post by andreas.singraber » Mon Oct 11, 2021 7:41 am

Hello!

In order to help you we need more specific information about your problem. In particular:
  1. Can you post a link to the forum topic you mentioned ("..modified the ALGO as suggested...")?
  2. How did you set up your VASP run? Did you follow any tutorial/help pages on the Wiki?
  3. Please upload your VASP configuration files according to the forum guidelines!
Thank you!

Best,

Andreas Singraber

venkatarohit_punyapu
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Re: vasp_ncl for magnetic anisotropy calculation

#3 Post by venkatarohit_punyapu » Thu Oct 21, 2021 3:49 pm

Thank you @andreas.singraber, the issue was resolved. Those errors were due to unconverged structure. I modified the POSCAR and it worked.

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