ABINIT Discussion Forums

my dear friends ABINIT users, I have a problem with calculating the ONL, and I think it is in the choice of pseudoptentiel, I use (LDA-FHI) so I was sending you, by question: what are the pseudopotentials that are suitable for calculating ONL, and piezoelectric, thank you for all.

What is the problem you are having?

Hi friend; I'm working on Onl and elastic properties for the family compounds (I-III-VI2) for example ( CuInS2) with space group I-42d (122), it's tetra I. I use the five detset in Onl test + 6th detset for strain response, and when it starts the latest one (6), it sends me error as follow, and I tried what it proposed as solutions, but still no result, I wonder if there is another way to calculate the elastic and piezoelectric constant

[color=#0040FF]=== Build Information ===
Version : 7.10.2
Build target : x86_64_linux_gnu4.7
Build date : 20150313

--------------------------------------------------------------------------
MPI_ABORT was invoked on rank 2 in communicator MPI_COMM_WORLD
with errorcode 14.

NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
You may or may not see output from other processes, depending on
exactly when Open MPI kills them.
--------------------------------------------------------------------------
=== Compiler Suite ===
C compiler : gnu4.7
C++ compiler : gnu4.7
Fortran compiler : gnu4.7
CFLAGS : -g -O2 -mtune=native -march=native
CXXFLAGS : -g -O2 -mtune=native -march=native
FCFLAGS : -g -ffree-line-length-none
FC_LDFLAGS :

=== Optimizations ===
Debug level : basic
Optimization level : standard
Architecture : unknown_unknown

=== Multicore ===
Parallel build : yes
Parallel I/O : auto
openMP support : no
GPU support : no

=== Connectors / Fallbacks ===
Connectors on : yes
Fallbacks on : yes
DFT flavor : none
FFT flavor : none
LINALG flavor : netlib-fallback
MATH flavor : none
TIMER flavor : abinit
TRIO flavor : none

=== Experimental features ===
Bindings : @enable_bindings@
Exports : no
GW double-precision : no

++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++


--- !ERROR
message: |
k-point set must have full space-group symmetry
there is no match for kpt 1 transformed by symmetry 2
Action: change kptopt to 2 or 3 and/or change or use shiftk
shiftk = 0 0 0 is always a safe choice.
src_file: symkchk.F90
src_line: 163
...


leave_new : decision taken to exit

please post your input file or send it to me directly and I'll have a look.