My Community

I am using the latest source code (01/2011) to do DFT-D calculations, and am experiencing the following problem:

_pmii_daemon(SIGCHLD): [NID 12638] [c15-3c1s7n2] [Mon Jun 13 12:21:59 2011] PE 1 exit signal Segmentation fault
_pmii_daemon(SIGCHLD): [NID 12639] [c15-3c1s7n3] [Mon Jun 13 12:22:01 2011] PE 4 exit signal Segmentation fault
[NID 12638] 2011-06-13 12:21:59 Apid 11100062: initiated application termination
_pmii_daemon(SIGCHLD): [NID 12642] [c15-3c2s0n2] [Mon Jun 13 12:22:01 2011] PE 14 exit signal Segmentation fault
_pmii_daemon(SIGCHLD): [NID 12646] [c15-3c2s1n2] [Mon Jun 13 12:22:01 2011] PE 29 exit signal Segmentation fault
_pmii_daemon(SIGCHLD): [NID 12640] [c15-3c2s0n0] [Mon Jun 13 12:22:00 2011] PE 8 exit signal Segmentation fault
_pmii_daemon(SIGCHLD): [NID 12645] [c15-3c2s1n1] [Mon Jun 13 12:22:00 2011] PE 24 exit signal Segmentation fault
_pmii_daemon(SIGCHLD): [NID 12644] [c15-3c2s1n0] [Mon Jun 13 12:22:01 2011] PE 22 exit signal Segmentation fault

when I include the following lines

LVDW = .TRUE.
VDW_C6 = 24.670 81.24
VDW_R0 = 1.639 1.7721

in the INCAR. The job crashes exactly after two steps. Rest of the INCAR is:

GGA=PE
LPLANE = .TRUE.
LREAL = Auto
PREC = normal
ALGO = Very_Fast
EDIFF=1e-5
ISMEAR=1
SIGMA=0.1
ISIF = 2
IBRION = 1
POTIM = 0.5
EDIFFG= -0.05
NSW= 20

The problem goes away entirely when I turn off DFT-D.

The system is a single Au atom on the Pd(111) surface:

Au on Pd(111)
2.7951931
3.0000000000000000 0.0000000000000000 0.0000000000000000
1.5000000000000000 2.5980762000000000 0.0000000000000000
0.0000000000000000 0.0000000000000000 8.9814623900000000
36 1
Selective dynamics
Direct
0.2222222222222214 0.2222222222222222 0.2727272727272727 F F F
0.5555555555555556 0.2222222222222222 0.2727272727272727 F F F
0.8888888888888889 0.2222222222222222 0.2727272727272727 F F F
0.2222222222222222 0.5555555555555556 0.2727272727272727 F F F
0.5555555555555556 0.5555555555555556 0.2727272727272727 F F F
0.8888888888888889 0.5555555555555556 0.2727272727272727 F F F
0.2222222222222222 0.8888888888888889 0.2727272727272727 F F F
0.5555555555555556 0.8888888888888889 0.2727272727272727 F F F
0.8888888888888889 0.8888888888888889 0.2727272727272727 F F F
0.0000000000000000 0.0000000000000000 0.1818181818181818 F F F
0.3333333333333333 0.0000000000000000 0.1818181818181818 F F F
0.6666666666666667 0.0000000000000000 0.1818181818181818 F F F
0.0000000000000000 0.3333333333333333 0.1818181818181818 F F F
0.3333333333333333 0.3333333333333333 0.1818181818181818 F F F
0.6666666666666667 0.3333333333333333 0.1818181818181818 F F F
0.0000000000000000 0.6666666666666667 0.1818181818181818 F F F
0.3333333333333333 0.6666666666666667 0.1818181818181818 F F F
0.6666666666666667 0.6666666666666667 0.1818181818181818 F F F
0.1111111111111111 0.1111111111111111 0.0909090909090935 F F F
0.4444444444444444 0.1111111111111111 0.0909090909090935 F F F
0.7777777777777778 0.1111111111111111 0.0909090909090935 F F F
0.1111111111111111 0.4444444444444444 0.0909090909090935 F F F
0.4444444444444444 0.4444444444444444 0.0909090909090935 F F F
0.7777777777777778 0.4444444444444444 0.0909090909090935 F F F
0.1111111111111111 0.7777777777777778 0.0909090909090935 F F F
0.4444444444444444 0.7777777777777778 0.0909090909090935 F F F
0.7777777777777778 0.7777777777777778 0.0909090909090935 F F F
0.2222222222222222 0.2222222222222222 0.0000000000000000 F F F
0.5555555555555556 0.2222222222222222 0.0000000000000000 F F F
0.8888888888888889 0.2222222222222222 0.0000000000000000 F F F
0.2222222222222222 0.5555555555555556 0.0000000000000000 F F F
0.5555555555555556 0.5555555555555556 0.0000000000000000 F F F
0.8888888888888889 0.5555555555555556 0.0000000000000000 F F F
0.2222222222222222 0.8888888888888889 0.0000000000000000 F F F
0.5555555555555556 0.8888888888888889 0.0000000000000000 F F F
0.8888888888888889 0.8888888888888889 0.0000000000000000 F F F
0.4444444444444444 0.4444444444444444 0.3508225136631581 T T T

I would really appreciate any idea on how to fix this error. Thanks.

Some additional information. The last few lines of output:

...
RMM: 26 -0.163537356625E+03 -0.62034E-03 -0.55193E-04 366 0.574E-02 0.315E-01
RMM: 27 -0.163537288209E+03 0.68416E-04 -0.38000E-04 304 0.532E-02
1 F= -.18059448E+03 E0= -.18060715E+03 d E =-.180594E+03
BRION: g(F)= 0.975E-01 g(S)= 0.000E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.163616969172E+03 -0.79613E-01 -0.33587E+01 464 0.791E+00 0.602E-01
RMM: 2 -0.163860379861E+03 -0.24341E+00 -0.33423E-01 450 0.115E+00 0.736E+00
RMM: 3 -0.163673033524E+03 0.18735E+00 -0.27472E-02 451 0.356E-01 0.251E+00
RMM: 4 -0.163650470684E+03 0.22563E-01 -0.30169E-02 449 0.431E-01 0.138E+00
RMM: 5 -0.163643227801E+03 0.72429E-02 -0.80272E-03 449 0.223E-01 0.860E-01
RMM: 6 -0.163639393630E+03 0.38342E-02 -0.24149E-03 447 0.128E-01 0.445E-01
RMM: 7 -0.163639240490E+03 0.15314E-03 -0.11417E-03 431 0.813E-02 0.391E-01
RMM: 8 -0.163639100751E+03 0.13974E-03 -0.96492E-04 392 0.707E-02 0.335E-01
RMM: 9 -0.163638875405E+03 0.22535E-03 -0.57933E-04 351 0.586E-02 0.264E-01
RMM: 10 -0.163638972893E+03 -0.97488E-04 -0.76025E-04 385 0.658E-02
Application 11101366 exit codes: 139
Application 11101366 exit signals: Killed
Application 11101366 resources: utime 0, stime 0


The last few lines of OUTCAR:

...

----------------------------------------- Iteration 2( 10) ------------------------------------


POTLOK: cpu time 0.44: real time 0.46
SETDIJ: cpu time 0.03: real time 0.03
EDDIAG: cpu time 0.85: real time 0.86
RMM-DIIS: cpu time 2.92: real time 2.92
ORTHCH: cpu time 0.05: real time 0.06
DOS: cpu time 0.00: real time 0.00
--------------------------------------------
LOOP: cpu time 4.30: real time 4.33

eigenvalue-minimisations : 385
total energy-change (2. order) :-0.9748762E-04 (-0.7602465E-04)
number of electron 370.9999987 magnetization
augmentation part 156.4680693 magnetization

Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1230.72413771
Ewald energy TEWEN = 139890.22874151
-1/2 Hartree DENC = -171203.41275492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1055.40016430
PAW double counting = 25641.46413449 -23436.56548050
entropy T*S EENTRO = 0.04212647
eigenvalues EBANDS = -1307.55755300
atomic energy EATOM = 30076.83783966
---------------------------------------------------
free energy TOTEN = -163.63897289 eV

energy without entropy = -163.68109936 energy(sigma->0) = -163.65301505