VASP hangs after NELM or LABORT

[mwistey]

Why would VASP hang after completing NELM electronic loops or receiving a hard stop (LABORT)?

I'm running a 128 atom cell with hybrid functionals (HSE06) and trying to calculate band structure. However, the cluster (SDSC Comet) has a short queue timeout of 48 hours. The job completes 2-3 electronic steps (to 2E-6) with ICHARG=11 within the first 24 hours, and it will acknowledge either LABORT=.TRUE. in STOPCAR or just NELM=2 in INCAR. But nothing happens after that. It does not write the PROCAR file. I read somewhere that hybrid functionals require self-consistent runs (ICHARG=1), but I've run many band structures with ICHARG=11 so far. Is it just the inclusion of too many k-points?

I'm using ISTART=1; INIWAV=1; ICHARG=11; LHFCALC=.TRUE.; HFSCREEN=0.2; PRECFOCK=Fast; LREAL=.TRUE.
ISMEAR=0; SIGMA=0.05; ALGO=Damped; TIME=0.5; LDIAG=.TRUE.; PREC=Accurate; LPLANE=.TRUE.
NSW=0; NELM=3; IBRION=-1; ENCUT=520; EDIFF=1E-8; LWAVE=.TRUE.; LCHARG=.TRUE.
CHGCAR and WAVECAR were converged to 1E-8 in previous HSE runs. I don't know why dE is so large in this run after being well converged previously.

KPOINTS contains:
3x3x3 plus 79: duplicate Gamma removed
83
Reciprocal lattice
0.00000000000000 0.00000000000000 0.00000000000000 1
0.33333333333333 0.00000000000000 0.00000000000000 8
0.33333333333333 0.33333333333333 0.00000000000000 6
-0.33333333333333 0.33333333333333 0.00000000000000 12
2.00000000 2.00000000 2.00000000 0.0
(...plus 78 more points with weight 0.)

STDERR/STDOUT ends with (last updated 19 hours ago, but job still "running"):
reading WAVECAR
the WAVECAR file was read successfully
charge-density read from file: unknown
entering main loop
N E dE d eps ncg rms ort
gam= 0.000 g(H,U,f)= 0.200E-05 0.392E-06 0.307E-13 ort(H,U,f) = 0.000E+00 0.000E+00 0.000E+00
SDA: 1 -0.709590074730E+03 -0.70959E+03 -0.11975E-05 31872 0.239E-05 0.000E+00
gam= 0.333 g(H,U,f)= 0.658E-06 0.267E-06 0.328E-13 ort(H,U,f) = 0.980E-06 0.324E-06 0.317E-13
DMP: 2 -0.709590075661E+03 -0.93139E-06 -0.68007E-06 31872 0.926E-06 0.130E-05
hard stop encountered! aborting job ...

OUTCAR ends with:
127 1.122 1.245 0.062 2.429
128 0.857 1.380 0.000 2.237
------------------------------------------------
tot 142.961 161.502 8.280 312.743
CHARGE: cpu time 5.0712: real time 5.0830
FORLOC: cpu time 0.0410: real time 0.0415

[support_vasp]

Hi,

We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. The team has since expanded. If we can still help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.

Best wishes,

VASP