VASP ceases output

[jruhym]

Hello,

We have been working with Cs impurities in beta-SiC bulk and grain boundaries doing relaxations and nudged-elastic-band calculations. Our systems are usually between 64 and 257 atoms. We consistently run into a problem in which VASP ceases output, meaning it was outputting information every self-consistent iteration but then stopped outputting. It doesn't crash or swap or even output an error message. The processes on each processor are near 100% and the ram used is well within the amount that each node has. VASP is behaving as if it hit an infinite loop or the convergence time jumped several orders of magnitude and we're just too impatient to wait the indeterminate time it seems to take for the next self-consistent iteration. We have tried the tricks mentioned in the VASP manual and the workshop slides on the self-consistent loop. Sometimes these get us to finish a few ionic position updates, but ultimately the code will cease output before relaxation has hit the prescribed tolerance (sometimes well before)

We see this behavior for charged defects in bulk, neutral defects in grain boundaries, relaxations, and NEB.
An example that displays such behavior using PAW PBE pseudopotentials follows. The simulation is a relaxation of Cs on C with 3 Si vacancies and a charge of -1:

INCAR:

ISPIN = 2 #does spin-polarized calc.
MAGMOM= 1*1 29*1 31*1 #initial mag. mom. of each atom.
PREC = Accurate
IBRION= 2
NSW= 191
ISIF= 2
ENMAX= 600
ISMEAR = 0
SIGMA = 0.05
LREAL = FALSE
LWAVE = FALSE
LCHARG = FALSE
NELECT = 250

POSCAR:

CsSiC
1.00000000000000
8.7494304486000001 0.0000000000000000 0.0000000000000000
0.0000000000000000 8.7494304486000001 0.0000000000000000
0.0000000000000000 0.0000000000000000 8.7494304486000001
1 29 31
Direct
0.1521746385993157 0.0978253614006843 0.0978253614006843
0.0020940736428077 -0.0002312406812052 0.5017767840259878
0.0020940736428077 0.5017767840259878 -0.0002312406812052
-0.0011402637583988 0.5046498423015200 0.5046498423015200
0.5019153368849737 -0.0006233889514153 -0.0006233889514153
0.4981746882626552 -0.0003041590170997 0.4982575655168846
0.4981746882626552 0.4982575655168846 -0.0003041590170997
0.4988299926888340 0.5003706519503183 0.5003706519503183
0.2502312406812052 0.2479059263571923 0.5017767840259878
0.2506233889514154 0.7480846631150265 -0.0006233889514153
0.2503041590170997 0.7518253117373452 0.4982575655168846
0.7482232159740122 0.2479059263571923 -0.0002312406812052
0.7453501576984800 0.2511402637583987 0.5046498423015200
0.7517424344831151 0.7518253117373452 -0.0003041590170997
0.7496293480496818 0.7511700073111659 0.5003706519503183
0.2506233889514154 -0.0006233889514153 0.7480846631150265
0.2502312406812052 0.5017767840259878 0.2479059263571923
0.2503041590170997 0.4982575655168846 0.7518253117373452
0.7482232159740122 -0.0002312406812052 0.2479059263571923
0.7517424344831151 -0.0003041590170997 0.7518253117373452
0.7453501576984800 0.5046498423015200 0.2511402637583987
0.7496293480496818 0.5003706519503183 0.7511700073111659
-0.0331596298382924 0.2831596298382925 0.2831596298382925
0.0014171563186475 0.2485828436813525 0.7520596290206317
0.0014171563186475 0.7520596290206317 0.2485828436813525
-0.0002544922371168 0.7510793166397701 0.7510793166397701
0.4979403709793681 0.2485828436813525 0.2485828436813525
0.4989206833602297 0.2502544922371168 0.7510793166397701
0.4989206833602297 0.7510793166397701 0.2502544922371168
0.5003186595982599 0.7496813404017401 0.7496813404017401
0.1246530292679422 0.1253469707320579 0.6255831287752464
0.1246530292679422 0.6255831287752464 0.1253469707320579
0.1259851338891843 0.6248691900004983 0.6248691900004983
0.6244168712247536 0.1253469707320579 0.1253469707320579
0.6251308099995017 0.1240148661108157 0.6248691900004983
0.6251308099995017 0.6248691900004983 0.1240148661108157
0.6253609721039579 0.6246390278960421 0.6246390278960421
0.3851637523370613 0.3864345506814155 0.1356492351025685
0.3750076784645592 0.3758152392647054 0.6256567186233023
0.3883601525140254 0.8616398474859746 0.1121899960740070
0.3772654829523941 0.8727345170476060 0.6224612790399591
0.8729136292245181 0.3770863707754817 0.1243079535478512
0.8736856347775210 0.3763143652224791 0.6240983060827840
0.8635654493185844 0.8648362476629388 0.1356492351025685
0.8741847607352948 0.8749923215354408 0.6256567186233023
0.3851637523370613 0.1356492351025685 0.3864345506814155
0.3883601525140254 0.1121899960740070 0.8616398474859746
0.3750076784645592 0.6256567186233023 0.3758152392647054
0.3772654829523941 0.6224612790399591 0.8727345170476060
0.8729136292245181 0.1243079535478512 0.3770863707754817
0.8635654493185844 0.1356492351025685 0.8648362476629388
0.8736856347775210 0.6240983060827840 0.3763143652224791
0.8741847607352948 0.6256567186233023 0.8749923215354408
0.1256920464521488 0.3770863707754817 0.3770863707754817
0.1143507648974316 0.3864345506814155 0.8648362476629388
0.1143507648974316 0.8648362476629388 0.3864345506814155
0.1378100039259931 0.8616398474859746 0.8616398474859746
0.6259016939172160 0.3763143652224791 0.3763143652224791
0.6243432813766977 0.3758152392647054 0.8749923215354408
0.6243432813766977 0.8749923215354408 0.3758152392647054
0.6275387209600409 0.8727345170476060 0.8727345170476060

Thank you in advance for your help.

[jruhym]

This turns out to be related to the
Error EDDDAV: Call to ZHEGV failed. Returncode = # # #
error that others have seen. Our particular system wasn't outputting that error and would just deadlock (exhibit the behavior of a quiet infinite loop).

[Amir]

I see this is an old post but I am running into the exact same problem. I use VASP 5.3.2 for geometry optimization and single point energy calculation of fluorinated carbon with a system of about 200-300 atoms. PAW PBE pseudopotentials are used and there is no formal charge in the system.

Similar to the above post, the simulation traps in an infinite loop, its running but it doesnt output any data! Its not even an convergence problem coz I had a few runs that worked properly and if I rerun them again with the exact same input files they may stuck in the infinite loop! Just wondering if you have come up with any solution for this in your own case? Thanks.