ABINIT Discussion Forums

Dear ABINIT forum,

I am trying to perform a cell + ionic geometry relaxation for lead titanate using a constant polarization constraint. The input file is as follows:

# Lead titanate : preparation for constant polarization relaxation
#

#Finite field and polarization variables
dfield 3*0.0
berryopt 6
nband 22
nsppol 1
nspinor 1
occopt 1
#berryopt -1
#rfdir 0 0 1

#Optimization of the lattice parameters
optcell 2
ionmov 3
ntime 125
dilatmx 1.05
ecutsm 0.5

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

#Definition of the unit cell
acell 2*7.6490629034 1*7.6484728493
rprim 1.0 0.0 0.0
0.0 1.0 0.0
0.0 0.0 1.0

#Definition of the atom types
ntypat 3
znucl 82 22 8

#Definition of the atoms
natom 5
typat 1*1 1*2 3*3
xred
0.0 0.0 0.0
0.5 0.5 0.5
0.5 0.0 0.5
0.0 0.5 0.5
0.5 0.5 0.0

#Definition of the planewave basis set
ecut 25.0

#Definition of the scf procedure
nstep 625
toldfe 1.0d-6

#Parallelization variables
#npkpt 64

optforces 1
chkprim 0

I have attempted this calculation in serial and parallelized only over k-point. The .fhi pseudopotential files are attached (just remove the '.in' extension). I am using ABINITv7.6.4. For all attempts, I get the following error message:

--- !BUG
message: |
For k-point # 6,
the determinant of the overlap matrix is found to be 0.
src_file: berryphase_new.F90
src_line: 880
...

Action : contact ABINIT group.

.Delivered 2 WARNINGs and 2 COMMENTs to log file.

leave_new : decision taken to exit ...
MPI_ERROR_STRING: Unknown error. Please file a bug report.
Rank 0 [Mon Sep 1 17:08:02 2014] [c6-1c1s3n1] application called MPI_Abort(MPI_COMM_WORLD, 13) - process 0

Program received signal SIGABRT: Process abort signal.

Backtrace for this error:
#0 0x21D67FD in _gfortrani_backtrace at backtrace.c:258
#1 0x21B0DD0 in _gfortrani_backtrace_handler at compile_options.c:129
#2 0x225680F in raise
#3 0x22567CB in raise at pt-raise.c:41
#4 0x2267120 in abort at abort.c:92
#5 0x20BC871 in MPID_Abort
#6 0x2092BFA in PMPI_Abort
#7 0x2064B84 in MPI_ABORT
#8 0x13ADD4D in __m_xmpi_MOD_xmpi_abort
#9 0x1385E05 in __m_errors_MOD_msg_hndl
#10 0x93DA1E in berryphase_new_
#11 0xA5BB26 in update_eb_field_vars_
#12 0x4BA1B5 in scfcv_
#13 0x4A80A4 in scfcv_new_
#14 0x4A83EC in scfcv_new2_
#15 0x4A4058 in mover_
#16 0x487BD0 in gstate_
#17 0x418EA6 in gstateimg_
#18 0x40A268 in driver_
#19 0x401D62 in MAIN__ at abinit.F90:?
_pmiu_daemon(SIGCHLD): [NID 02765] [c6-1c1s3n1] [Mon Sep 1 17:08:02 2014] PE RANK 0 exit signal Aborted

I tested my input file on a geometry relaxation + calculation of the electric polarization and it worked predicting a value of 2.801462818E-20 C/m^2 in the (001) direction for cubic lead titanate. I have attached the log and output files. Please let me know if more information is needed. Thanks in advance for everyone's help!

Best,
Rob