VASP is trapped in an infinite loop

[Amir]

Hi,
I am using VASP 5.3.2 for geometry optimization and single point energy calculation of fluorinated carbon structures. My systems contain between 200-300 atoms and PAW PBE pseudopotentials are used with 1 by 1 by 1 Monkhorst-Pack k points.

The weird problem I am encountering is that the simulations are usually trapped in infinite-loop calculations so that even after a couple of days no data is written into the output files (OUTCAR, output, etc). There is no error, the simulation runs until the walltime is exhausted but no data will be outputted into the output files since the simulation became frozen.This usually happens at the beginning of the simulation before or after VASP starts the first electronic iteration but its not always the case, so that it can happen even after a couple of ionic steps. I have tried many different structures with various settings but this problem happens in 90% of the cases! Nevertheless I have a few cases that it runs properly with very similar structure and exact similar INCAR K-points files. This issue is so confusing and I haven't been able to figure out where the problem come from! I found a few old similar threads in the forum but there were actually no response to them. I will be thankful if somebody could help me with this. Here are my INCAR and POSCAR files:

INCAR:
======
Cluster4_B

Startparameter for this Run:
NWRITE = 2; LPETIM=F write-flag & timer
ISTART = 0 job : 0-new 1-cont 2-samecut
# IWAVPR = 11 second-order extrapolation, no tmpcar file
GGA=PE
LVDW = .TRUE.
VDW_RADIUS = 30.0
VDW_SCALING = 0.75 s6 value for PBE
VDW_D = 20.0 parameter d in the dampling function
ENCUT = 400.00 eV
LCHARG = .False.
LWAVE = .False.
ISMEAR = 0; SIGMA = 0.2

Electronic Relaxation 1
PREC = normal
NELM = 60; NELMIN = 2
EDIFF = 1E-04 stopping-criterion for ELM
MAXMIX = 40
EDIFFG = -0.03

Ionic Relaxation
NSW = 0 number of steps for ION
IBRION = 2 relaxation, conjugate gradient
ISIF= 2
POTIM = 0.5

Electronic Relaxation 2
ALGO = Normal
LDIAG = .TRUE.
LREAL = Auto
LPLANE = T
NPAR = 2
LSCALU = .FALSE.
NSIM = 4


POSCAR:
================
Cluster4_B Ar C F
1.000
37.000 0.000 0.000
0.000 45.000 0.000
0.000 0.000 41.000
1 116 106
Selective dynamics
Cartesian
3.754333 13.405954 9.245153 T T T
10.6471 24.0703 13.7436 F F F
14.6444 20.3369 4.1581 F F F
8.6978 20.6131 7.236 F F F
0.5198 6.4839 -0.133 F F F
8.7101 17.7314 4.9067 F F F
6.6054 19.2838 7.4668 F F F
9.6462 24.445 16.0405 F F F
15.0187 22.8618 12.824 F F F
11.7491 23.0551 7.5707 F F F
11.4482 23.6648 8.9573 F F F
4.9864 14.5402 2.9571 F F F
3.8096 16.4509 14.4736 F F F
13.2185 22.6295 7.4351 F F F
4.0919 14.7203 4.0325 F F F
7.3868 13.6693 1.766 F F F
3.2526 17.8579 9.3535 F F F
13.4159 17.1882 0.6976 F F F
9.1223 15.875 0.6811 F F F
3.4928 17.9172 14.1702 F F F
2.5038 9.4726 0.0776 F F F
13.0562 16.7034 3.3006 F F F
2.3089 20.097 9.7921 F F F
0.5865 14.9962 10.1572 F F F
2.1929 17.287 10.0169 F F F
0.9715 7.5759 -0.784 F F F
10.0037 17.1283 3.0365 F F F
14.8793 17.7355 0.6033 F F F
7.9806 16.5285 4.2495 F F F
10.5953 16.1516 0.7676 F F F
2.5784 13.0809 2.7373 F F F
11.3057 22.4845 17.1145 F F F
2.0206 14.898 5.9716 F F F
0.5332 12.1876 3.7404 F F F
8.8196 16.4918 2.9782 F F F
8.3308 15.9248 1.7641 F F F
6.9573 21.2213 8.8352 F F F
11.5042 22.8752 15.7423 F F F
12.5711 22.3759 14.9275 F F F
0.0604 9.5051 0.3716 F F F
13.5269 22.4984 5.9435 F F F
9.5119 24.9189 13.1063 F F F
5.0337 17.672 7.5943 F F F
2.5149 18.4125 13.3617 F F F
5.7534 20.8374 9.6904 F F F
12.5763 18.9507 4.7783 F F F
1.3623 19.6381 10.93 F F F
13.2526 20.1445 4.816 F F F
8.2233 18.6393 5.7645 F F F
6.4221 16.3642 4.0304 F F F
11.0062 19.0505 4.5855 F F F
13.582 21.4401 15.6318 F F F
10.117 23.7834 10.9217 F F F
9.5616 21.7006 7.7434 F F F
9.5111 24.0832 17.3816 F F F
9.1351 22.5235 8.7541 F F F
10.2626 20.2208 5.3436 F F F
1.5199 17.5619 12.5664 F F F
11.2255 21.2125 5.998 F F F
12.2837 23.1269 10.1518 F F F
10.3115 23.081 17.9082 F F F
4.9052 13.315 2.0737 F F F
3.9351 17.1608 8.1967 F F F
7.033 15.1833 1.7806 F F F
4.759 19.9116 8.933 F F F
0.2164 10.6868 1.1859 F F F
1.4525 12.0706 2.7729 F F F
3.469 15.2605 6.3408 F F F
13.2913 17.5337 4.6502 F F F
3.0001 13.5995 4.1519 F F F
5.519 18.9123 8.1067 F F F
2.298 19.8397 13.2868 F F F
14.7732 17.3701 5.1944 F F F
11.6642 23.5 12.9073 F F F
1.0739 15.6544 6.91 F F F
6.7702 18.5206 6.1945 F F F
2.0202 15.8059 8.081 F F F
12.5511 21.4744 5.2005 F F F
13.8425 22.2051 12.853 F F F
1.7933 14.0159 4.9825 F F F
6.089 15.4398 2.9723 F F F
5.5052 16.4476 5.1514 F F F
7.671 22.4893 9.228 F F F
4.3084 15.644 5.1106 F F F
9.0823 19.7802 6.2214 F F F
5.1249 10.5397 1.5184 F F F
10.8668 21.9077 7.1158 F F F
9.9793 23.6872 9.3597 F F F
0.1759 17.5117 13.3714 F F F
1.3163 18.0525 11.0678 F F F
6.1764 12.81 1.4168 F F F
10.1653 17.7176 4.4382 F F F
13.8061 23.3505 9.7993 F F F
7.4085 20.4082 7.8666 F F F
3.6252 19.2716 9.7786 F F F
1.7908 15.8544 9.5898 F F F
12.1828 21.3656 17.6461 F F F
12.6673 22.7244 13.5507 F F F
3.8117 12.5123 2.0626 F F F
11.6081 23.8642 11.3777 F F F
9.3759 24.9607 11.5686 F F F
10.9495 17.2929 1.7804 F F F
1.7273 20.3956 12.2109 F F F
0.3464 5.1185 -0.7739 F F F
14.1485 23.5256 8.2897 F F F
6.0032 17.1541 6.4685 F F F
0.4451 13.3968 4.632 F F F
12.5348 17.4412 1.9966 F F F
3.2345 16.0535 7.6007 F F F
-0.4683 15.4497 7.0819 F F F
1.383 10.9823 1.8091 F F F
6.396 11.3163 1.7249 F F F
1.1249 8.8717 -0.1434 F F F
10.5914 23.821 15.1598 F F F
2.6431 10.192 1.4729 F F F
3.8928 11.0952 1.6109 F F F
13.5964 21.4958 17.1479 F F F
14.0868 22.6776 17.538 F F F
11.6441 20.2041 17.272 F F F
13.2928 20.2007 15.2313 F F F
14.8491 21.6885 15.3022 F F F
14.3692 20.5265 17.6458 F F F
14.7799 21.5398 3.6016 F F F
15.6486 20.1461 5.0106 F F F
14.8231 19.5113 3.1457 F F F
0.2228 6.6026 1.1758 F F F
8.8196 25.4378 15.6446 F F F
16.132 22.3804 12.2449 F F F
15.2079 24.0674 13.3876 F F F
11.462 24.0465 6.7236 F F F
11.8057 24.9547 8.8947 F F F
4.7137 16.3693 15.449 F F F
2.7297 15.7863 14.8848 F F F
4.3264 15.8443 13.4037 F F F
13.3453 21.3883 7.9287 F F F
7.8375 13.382 2.9892 F F F
8.3604 13.3076 0.9282 F F F
12.8474 17.8136 -0.3351 F F F
13.4733 15.8808 0.4298 F F F
8.6325 15.4311 -0.4906 F F F
4.2748 18.8054 14.8115 F F F
3.4102 8.5137 -0.1012 F F F
2.7215 10.3902 -0.8653 F F F
14.1908 16.087 3.0081 F F F
12.2445 15.6805 3.5644 F F F
1.6929 19.8967 8.6206 F F F
2.5463 21.4062 9.8981 F F F
0.6387 13.8154 9.5408 F F F
0.6786 14.6936 11.4442 F F F
-0.6258 15.5028 9.9891 F F F
1.2995 7.4766 -2.0837 F F F
15.4109 17.3296 -0.55 F F F
14.8943 19.0662 0.5867 F F F
15.6887 17.3238 1.573 F F F
8.2803 15.4336 4.9463 F F F
11.1607 15.0354 1.2262 F F F
11.0237 16.3337 -0.4814 F F F
2.1557 14.1373 2.0394 F F F
-0.3515 11.1941 3.9473 F F F
-1.1726 8.996 0.1996 F F F
13.4617 23.6937 5.351 F F F
14.8144 22.1922 5.9407 F F F
8.3661 24.3578 13.5062 F F F
9.5649 26.1889 13.5158 F F F
6.2498 20.1903 10.7469 F F F
5.1051 21.9083 10.1497 F F F
0.1501 20.0849 10.5783 F F F
10.8931 19.5544 3.3636 F F F
9.7016 22.6218 11.4416 F F F
8.5863 24.6927 18.1619 F F F
9.6041 20.9713 4.4475 F F F
1.9926 16.3322 12.5093 F F F
12.0236 21.8177 10.2435 F F F
10.1215 22.7002 19.1938 F F F
6.322 15.5316 0.7035 F F F
4.1854 20.7108 8.0295 F F F
-0.8712 11.4543 1.3776 F F F
4.0909 14.1618 6.7684 F F F
12.8394 16.8063 5.6719 F F F
3.5821 12.5629 4.7605 F F F
2.5306 20.6165 14.3589 F F F
14.928 18.0812 6.3146 F F F
15.0292 16.0936 5.5118 F F F
15.7449 17.6801 4.3464 F F F
1.0323 16.8754 6.3577 F F F
6.0497 19.1443 5.2598 F F F
12.2113 22.0586 4.0511 F F F
13.7461 20.9901 12.2872 F F F
7.0301 23.5069 8.6569 F F F
7.5278 22.6515 10.5339 F F F
5.2806 9.242 1.221 F F F
9.4377 24.805 8.8678 F F F
-0.6671 16.5987 12.8913 F F F
0.4105 17.2168 14.6497 F F F
-0.4411 18.6935 13.3423 F F F
0.067 17.748 10.7381 F F F
5.9832 12.9062 0.0956 F F F
10.6237 16.7839 5.2428 F F F
14.3507 24.3654 10.4701 F F F
14.4612 22.2456 10.1455 F F F
4.0572 19.1771 11.0337 F F F
2.783 15.1062 10.087 F F F
12.2388 21.3831 18.9793 F F F
12.0767 25.1119 11.3887 F F F
8.0854 24.9997 11.2284 F F F
9.8737 26.1184 11.12 F F F
10.5308 18.3692 1.1065 F F F
1.3994 21.698 12.2895 F F F
-0.0391 4.2188 0.1324 F F F
-0.5784 5.1649 -1.7324 F F F
1.4926 4.6997 -1.3108 F F F
15.437 23.2113 8.1315 F F F
14.0391 24.7957 7.8989 F F F
6.8505 16.3044 7.0472 F F F
-0.2864 14.2966 3.9824 F F F
-0.1925 13.019 5.7303 F F F
12.7622 18.7346 2.1306 F F F
-0.9387 16.4749 7.7923 F F F
-1.1 15.5296 5.9177 F F F
-0.8405 14.3242 7.675 F F F
6.7644 11.1531 2.9958 F F F
7.3737 10.8253 0.9595 F F F
2.726 9.2125 2.3756 F F F

[admin]

there must be at least the output of the initial phase of VASP on the OUTCAR, OSZICAR and job.out file. If there is not, there must be a problem with your job script or the mpi communication on your system

[Amir]

[quote="admin"]there must be at least the output of the initial phase of VASP on the OUTCAR, OSZICAR and job.out file. If there is not, there must be a problem with your job script or the mpi communication on your system[/quote]
......
....
...
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 1240067

maximum and minimum number of plane-waves per node : 620043 620024

maximum number of plane-waves: 1240067
maximum index in each direction:
IXMAX= 60 IYMAX= 73 IZMAX= 66
IXMIN= -60 IYMIN= -73 IZMIN= -66

WARNING: aliasing errors must be expected set NGX to 242 to avoid them
WARNING: aliasing errors must be expected set NGY to 294 to avoid them
WARNING: aliasing errors must be expected set NGZ to 266 to avoid them
aliasing errors are usually negligible using standard VASP settings
and one can safely disregard these warnings

real space projection operators:
total allocation : 16469.66 KBytes
max/ min on nodes : 8242.36 8227.30


parallel 3D FFT for wavefunctions:
minimum data exchange during FFTs selected (reduces bandwidth)
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)


total amount of memory used by VASP on root node 5749260. kBytes
========================================================================

base : 30000. kBytes
nonlr-proj: 14829. kBytes
fftplans : 746584. kBytes
grid : 1341161. kBytes
one-center: 344. kBytes
wavefun : 3616342. kBytes

Broyden mixing: mesh for mixing (old mesh)
NGX =121 NGY =147 NGZ =133
(NGX =384 NGY =448 NGZ =420)
gives a total of ****** points

initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 1214.0000000 magnetization
keeping initial charge density in first step


--------------------------------------------------------------------------------------------------------


Maximum index for non-local projection operator 607
Maximum index for augmentation-charges 587 (set IRDMAX)


*****************************************
and for the case of job output file, it looks like this:

running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on 2 cores, 2 groups
using from now: INCAR
vasp.5.3.2 13Sep12 (build Jun 20 2013 20:52:25) complex

POSCAR found : 3 types and 223 ions
LDA part: xc-table for Pade appr. of Perdew
POSCAR, INCAR and KPOINTS ok, starting setup
WARNING: small aliasing (wrap around) errors must be expected
FFT: planning ...
WAVECAR not read

*************************************
This is the case most of the time, however there are fewer cases that simulations start the actual calculations and proceed with a couple of iterations and then gets frozen!
Any thought on this behavior?!

[Amir]

By the way, the job script is fine, as I have cases that the simulation runs perfectly without any problem until it finishes naturally. They are all with the same submit script. Thanks!

[admin]

After first ionic step OUTCAR says:
-------aborting loop because EDIFF is reached---------
The reason is the following:
Your model is problematic. One Ar atom is adsorbed on a large cluster of 222 atoms. Coordinates of all cluster atoms are fixed, only Ar is free to move. The change of the electron density is small, beyond the EDIFF criterion, the code therefore stops. Keep also in mind that the interaction between Ar and the support is extremely weak. If you can continue this investigation try the following: use smaller cluster, use smaller cell, and let at least several atoms of the support, which are close to the adsorbed atom, to relax.