problem with phonon calculation with IBRION=8

Message

rgc · #1 Post by **rgc** » Mon Aug 22, 2011 6:42 pm

Dear all,

I am trying to obtain the phonon frequencies for LiH using IBRION=8 in vasp5.2, but my calculation always aborts, without completing or writing any frequencies, and writes a core file.

I got this at the end of the standard output:

Linear response DOF= 2
Linear response progress:
Degree of freedom: 1/ 2
N E dE d eps ncg rms rms(c)
RMM: 1 -0.146419824720E-02 -0.11412E-02 -0.34492E-03 1911 0.157E-01
RMM: 2 -0.151888060197E-02 -0.54682E-04 -0.79154E-05 1352 0.222E-02 0.346E-02
RMM: 3 -0.148062264061E-02 0.38258E-04 -0.90792E-06 1368 0.748E-03 0.184E-02
RMM: 4 -0.150883437094E-02 -0.28212E-04 -0.10565E-05 1355 0.795E-03 0.206E-03
RMM: 5 -0.151156836204E-02 -0.27340E-05 -0.11426E-07 1404 0.101E-03 0.268E-04
RMM: 6 -0.151177746155E-02 -0.20910E-06 -0.10220E-09 1380 0.950E-05 0.153E-04
force on displaced ion 1 direction 1 : -2.689 0.000 0.000
Born effective charge ion 1 direction 1 : 1.069 0.000 0.000
Linear response progress:
Degree of freedom: 2/ 2
N E dE d eps ncg rms rms(c)
RMM: 1 -0.174976027356E-01 -0.15986E-01 -0.74911E-03 1744 0.221E-01
RMM: 2 -0.170268200121E-01 0.47078E-03 -0.15617E-04 1348 0.358E-02 0.939E-02
RMM: 3 -0.174454565422E-01 -0.41864E-03 -0.23354E-05 1356 0.117E-02 0.537E-02
RMM: 4 -0.183459962357E-01 -0.90054E-03 -0.39696E-05 1339 0.154E-02 0.396E-03
RMM: 5 -0.183912238215E-01 -0.45228E-04 -0.50956E-07 1396 0.224E-03 0.457E-04
RMM: 6 -0.183917747550E-01 -0.55093E-06 -0.38331E-09 1418 0.210E-04 0.272E-04
force on displaced ion 5 direction 1 : -2.500 0.000 0.000
Born effective charge ion 5 direction 1 : -1.134 0.000 0.000
_pmii_daemon(SIGCHLD): [NID 00033] PE 7 exit signal Segmentation fault
[NID 00033] 2011-08-22 15:38:48 Apid 1123510: initiated application termination
Application 1123510 exit codes: 139
Application 1123510 resources: utime ~74s, stime ~0s

Does anyone know why this is happening?

I did an initial calculation to obtain wavefunctions and copied the WAVECAR into that folder. This is my INCAR:

ISTART = 1
ICHARG=0
ISMEAR=0
SIGMA=0.05
PREC = Acc
ENCUT = 400
NELMIN = 5
EDIFF = 1E-6
LASPH = .TRUE.
ADDGRID = .TRUE.
EDIFFG = -1E-4
ISIF = 3
IBRION = 8
LPLANE=.TRUE.
NSIM = 1
LWAVE = .FALSE.
LCHARG = .FALSE.
LEPSILON = .TRUE.

My calculations with IBRION=6 seem to be fine.

Many thanks!

rgc · #2 Post by **rgc** » Sat Aug 27, 2011 8:42 pm

any suggestion?