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Dear developers,

When I run vasp 6.3.0 with wannier90_3.1, I met the following errors.

running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on 1 cores, 4 groups
OpenACC runtime initialized ... 1 GPUs detected
vasp.6.3.0 20Jan22 (build Jan 3 2023 12:51:59) complex
POSCAR found type information on POSCAR SrV O
POSCAR found : 3 types and 5 ions
Reading from existing POTCAR
scaLAPACK will be used selectively (only on CPU)
Reading from existing POTCAR
LDA part: xc-table for Pade appr. of Perdew
found WAVECAR, reading the header
POSCAR, INCAR and KPOINTS ok, starting setup
FFT: planning ... GRIDC
FFT: planning ... GRID_SOFT
FFT: planning ... GRID
reading WAVECAR
the WAVECAR file was read successfully
initial charge from wavefunction
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 -0.459594179453E+02 -0.45959E+02 -0.27844E-07 912 0.647E-03 0.465E-03
DAV: 2 -0.459594179608E+02 -0.15496E-07 -0.77451E-07 896 0.108E-02 0.911E-03
DAV: 3 -0.459594178787E+02 0.82125E-07 -0.11756E-07 832 0.436E-03 0.242E-03
DAV: 4 -0.459594178725E+02 0.61698E-08 -0.73940E-09 360 0.995E-04
Calling wannier_setup of wannier90 in library mode
Wannier90 mode
Computing MMN (overlap matrix elements)
Computing AMN (projections onto localized orbitals)
srun: error: nid003357: task 1: Segmentation fault
srun: launch/slurm: _step_signal: Terminating StepId=5867831.0
slurmstepd: error: *** STEP 5867831.0 ON nid003357 CANCELLED AT 2023-03-02T22:22:08 ***
srun: error: nid003357: task 3: Segmentation fault
srun: error: nid003357: task 2: Segmentation fault
srun: error: nid003357: task 0: Segmentation fault

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However, after I comment out 'exclude_bands' in the INCAR, the calculation can run well.
I believe this error should be related to the "exclude_bands".

Hope you can fix this bug soon.

You can find all the test files in the attachment.

Best,
Ruiqi

Dear Ruiqi,

Thank you for bringing this to our attention. This was incorrectly marked as solved in version 6.3.0, while in fact it was solved in version 6.4.0. We will correct this on the webpage.

I have tested your files with version 6.4 with the "exclude_bands" flag and was able to finish the run.

If possible, please upgrade to version 6.4.

Kind regards,
Pedro Melo

Thank you for your reply, Pedro.

I will update my vasp.

Best,
Ruiqi