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Hi,

I am using the finite displacement method to perform phonon calculations in VASP. I generated 120 displacement files using Phonopy and ran static calculations on them to calculate the forces. I used the shown INCAR file. However, one of the calculations failed with the error:

INCAR:
ISMEAR = -5
SIGMA = 0.2
IBRION = -1
EDIFF = 1E-8
PREC = Accurate
ENCUT = 520
ALGO = ALL
NCORE = 20
METAGGA = SCAN
LASPH = .TRUE.
LDIAG = .FALSE.
LREAL = .FALSE.
LWAVE = .FALSE.
LCHARG = .FALSE.

Error:
LAPACK: Routine ZPOTRF failed! 523 1 1
LAPACK: Routine ZPOTRF failed!
LAPACK: Routine ZPOTRF failed! 523 1 1
LAPACK: Routine ZPOTRF failed!
LAPACK: Routine ZPOTRF failed! 523 1 1
LAPACK: Routine ZPOTRF failed!
Abort(1) on node 0 (rank 0 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
Abort(1) on node 1 (rank 1 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 1
Abort(1) on node 3 (rank 3 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 3
Abort(1) on node 2 (rank 2 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 2
slurmstepd: error: *** STEP 62093026.0 ON udc-aw33-7c1 CANCELLED AT 2024-06-21T10:04:57 ***

I tried rerunning the calculation using ALGO = NORMAL but the convergence fails. Any help is appreciated!

Dear rmz4ed,

Could you share your POSCAR, KPOINTS, OUTCAR, and OSZICAR?

Kind regards,
Pedro

Hi,

I changed ALGO = ALL to ALGO = FAST (as suggested here: https://escholarship.org/content/qt4qb8 ... b8927d.pdf) and it converged normally.

Thank you!