ABINIT Discussion Forums

Dear all,

I'm trying to calculate the elastic constant via rf. The calculation converges nicely in the 1st and 2nd dataset, and even in the 3rd dataset it goes through the first few perturbations, and then it stops with the following messages:


Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : displacement of atom 2 along direction 3
loper3 2 nkpt 8
insy3 : found 2 symmetries that leave the perturbation invariant :
1 0 0 0 1 0 0 0 1
0 1 0 1 0 0 0 0 1
symatm: atom number 1 is reached starting at atom
1 1
symatm: atom number 2 is reached starting at atom
2 2
symatm: atom number 3 is reached starting at atom
3 3
symatm: atom number 4 is reached starting at atom
4 4
symatm: atom number 5 is reached starting at atom
5 6
symatm: atom number 6 is reached starting at atom
6 5
symkpt : found identity, with number 1
symkpt : the number of k-points, thanks to the symmetries,
is reduced to 6 .
1) 2.50000000E-01 2.50000000E-01 1.25000000E-01
2) -2.50000000E-01 2.50000000E-01 1.25000000E-01
3) -2.50000000E-01 -2.50000000E-01 1.25000000E-01
0 - MPI_GROUP_INCL : Invalid rank in array: ranks[0] = 8 not between 0 and 8
[0] [] Aborting Program!
3 - MPI_GROUP_INCL : Invalid rank in array: ranks[0] = 8 not between 0 and 8
5 - MPI_GROUP_INCL : Invalid rank in array: ranks[0] = 8 not between 0 and 8
[3] [] Aborting Program!
2 - MPI_GROUP_INCL : Invalid rank in array: ranks[0] = 8 not between 0 and 8
6 - MPI_GROUP_INCL : Invalid rank in array: ranks[0] = 8 not between 0 and 8
[2] [] Aborting Program!
1 - MPI_GROUP_INCL : Invalid rank in array: ranks[0] = 8 not between 0 and 8
[6] [] Aborting Program!
4 - MPI_GROUP_INCL : Invalid rank in array: ranks[0] = 8 not between 0 and 8
[1] [] Aborting Program!
7 - MPI_GROUP_INCL : Invalid rank in array: ranks[0] = 8 not between 0 and 8
[4] [] Aborting Program!
[5] [] Aborting Program!
[7] [] Aborting Program!
Abort signaled by rank 3: Aborting program !
Exit code -3 signaled from node002.srce.cro-ngi.hr
Killing remote processes...forrtl: error (69): process interrupted (SIGINT)
Image PC Routine Line Source
ld-linux-x86-64.s 00002B7BCF10C741 Unknown Unknown Unknown
libc.so.6 00002B7BD129C3A5 Unknown Unknown Unknown
libmpich.so.1.0 00002B7BD00C1E65 Unknown Unknown Unknown
libmpich.so.1.0 00002B7BD00B7371 Unknown Unknown Unknown
libmpich.so.1.0 00002B7BD00B6B40 Unknown Unknown Unknown
libmpich.so.1.0 00002B7BD00B6718 Unknown Unknown Unknown
libmpich.so.1.0 00002B7BD0093DEC Unknown Unknown Unknown
libmpich.so.1.0 00002B7BD0093A18 Unknown Unknown Unknown
abinit 000000000140D6D8 Unknown Unknown Unknown
abinit 000000000050414E Unknown Unknown Unknown
abinit 0000000000454668 Unknown Unknown Unknown
abinit 00000000004147A8 Unknown Unknown Unknown
abinit 000000000040CA8C Unknown Unknown Unknown
abinit 000000000040B53C Unknown Unknown Unknown
libc.so.6 00002B7BD1286994 Unknown Unknown Unknown
abinit 000000000040B449 Unknown Unknown Unknown
4) 2.50000000E-01 2.50000000E-01 3.75000000E-01
5) -2.50000000E-01 2.50000000E-01 3.75000000E-01
6) -2.50000000E-01 -2.50000000E-01 3.75000000E-01
getmpw: optimal value of mpw= 24098
MPI process terminated unexpectedly
DONE



Has anyone encountered this kind of error before? What does it mean, i.e. is it something connected to the code or the cluster (I can send compilation infos if needed)? How could I solve it?

Thank you in advance!

Yours,

Igor Lukacevic

Can you post your input file? Or if you prefer send it to me privately?

It's ok. Thanks for the help. Here it is:

ndtset 3

# Set 1 : Initial self-consistent run
iscf1 7
kptopt1 1
tolvrs1 1.0d-20 #need excellent convergence of GS quantities for RF runs


# Set 2 : Calculate the ddk wf's - needed for piezoelectric tensor and

getwfk2 -1
iscf2 -3 #this option is needed for ddk
kptopt2 2 #use time-reversal symmetry only for k points
nqpt2 1
qpt2 0 0 0 #need to specify gamma point
rfelfd2 2 #set for GS ddk wf's only
rfdir2 1 1 1
tolwfr2 1.0d-20 #only wf convergence can be monitored here

# Set 3 : response-function calculations for all needed perturbations

getddk3 -1
getwfk3 -2
iscf3 7
kptopt3 2 #use time-reversal symmetry only for k points
nqpt3 1
qpt3 0 0 0
rfphon3 1 #do atomic displacement perturbation
rfatpol3 1 6
rfstrs3 3 #do strain perturbation
rfdir3 1 1 1
tolvrs3 1.0d-14 #need reasonable convergence of 1st-order quantities

# Common input data
# pressure around 0 GPa
# acell...taken from exp.

acell 2*8.48 5.67

# xred...taken from exp.
xred 0.00 0.00 0.00
0.304 0.304 0.00
-0.304 -0.304 0.00
# Space group info
angdeg 90 90 90
spgroup 136
brvltt -1

# Definition of the atom types and atoms
ntypat 2
znucl 12 1 1
natom 6
natrd 3
typat 1 2 2

#Gives the number of bands, explicitely (do not take the default)
nband 10
occopt 1

#Definition of the plane wave basis set
ecut 80
ecutsm 0.5
dilatmx 1.2

#Definition of the k-point grid
kptopt 1
ngkpt 2 2 4
nshiftk 1
shiftk 0.5 0.5 0.5

#Definition of the self-consistency procedure
diemac 9.0
iscf 7 # Use Pulay mixing sheme for SCF cycle
#npulayit 7 # Number of Pulay iterations
# nnsclo 2 # Number of non-self consistent loops
# nline 6 # Number of line minimisations
nstep 100

#Definiton of the xc approximation
ixc 11

#Timing options
timopt 2