ABINIT Discussion Forums

Dear User
I try to calculate ecut of BiMnO3 in room temperature. I use atomic positions in literature of BiMnO3 but log file give me error.
it says
chkprimit : ERROR -
According to the symmetry finder, the unit cell is
NOT primitive. The multiplicity is 2 .
The use of non-primitive unit cells is allowed
only when the input variable chkprim is 0.
Action : either change your unit cell (rprim or angdeg),
or set chkprim to 0.

leave_new : decision taken to exit ...
how can i overcome this problem.
İ attach input file and log file

best regards....
........................................................................................................................
input file of BiMnO3
ndtset 38

#Definition of the k-point grids
kptopt 1 # Option for the automatic generation of k points, taking
# into account the symmetry
#nshiftk 4
#shiftk 0.5 0.5 0.5 # These shifts will be the same for all grids
#0.5 0.0 0.0
#0.0 0.5 0.0
#0.0 0.0 0.5

#ngkpt1 2 2 2 # Definition of the different grids
#ngkpt2 4 4 4
#ngkpt3 6 6 6
ngkpt4 8 8 8
ecut: 10 ecut+ 2

getwfk -1 # This is to speed up the calculation, by restarting
# from previous wavefunctions, transferred from the old
# to the new k-points.



#Definition of the unit cell
acell 18.01958 10.59816 18.62697

andeg 90 110.66675 90


#Definition of the atom types
ntypat 3 # There is only one type of atom
znucl 83 25 8 # The keyword "znucl" refers to the atomic number of the
# possible type(s) of atom. The pseudopotential(s)
# mentioned in the "files" file must correspond
# to the type(s) of atom. Here, the only type is Silicon.


#Definition of the atoms
natom 40 # There are two atoms
typat 8*1 8*2 24*3 # They both are of type 1, that is, Silicon.
xred # This keyword indicate that the location of the atoms
# will follow, one triplet of number for each atom

0.135100 0.037400 0.372100
0.864900 0.037400 0.627900
0.635100 0.537400 0.372100
0.364900 0.537400 0.627900
0.359100 0.100400 0.115100
0.640900 0.100400 0.884900
0.859100 0.600400 0.115100
0.140900 0.600400 0.884900
0.000000 0.000000 0.000000
0.500000 0.500000 0.000000
0.254300 0.062800 0.757300
0.745700 0.062800 0.242700
0.754300 0.562800 0.757300
0.245700 0.562800 0.242700
0.500000 0.096500 0.500000
0.000000 0.596500 0.500000
0.100200 0.015500 0.838100
0.899800 0.015500 0.161900
0.600200 0.515500 0.838100
0.399800 0.515500 0.161900
0.400200 0.169500 0.672100
0.599800 0.169500 0.327900
0.900200 0.669500 0.672100
0.099800 0.669500 0.327900
0.149200 0.405400 0.630100
0.850800 0.405400 0.369900
0.649200 0.905400 0.630100
0.350800 0.905400 0.369900
0.346200 0.363500 0.415200
0.653800 0.363500 0.584800
0.846200 0.863500 0.415200
0.153800 0.863500 0.584800
0.365200 0.276500 0.915200
0.634800 0.276500 0.084800
0.865200 0.776500 0.915200
0.134800 0.776500 0.084800
0.144200 0.257400 0.106200
0.855800 0.257400 0.893800
0.644200 0.757400 0.106200
0.355800 0.757400 0.893800

#Definition of the planewave basis set
#ecut 8.0 # Maximal kinetic energy cut-off, in Hartree

#Definition of the SCF procedure
nstep 100 # Maximal number of SCF cycles
toldfe 1.0d-6 # Will stop when, twice in a row, the difference
# between two consecutive evaluations of total energy
# differ by less than toldfe (in Hartree)
#diemac 12.0 # Although this is not mandatory, it is worth to
# precondition the SCF cycle. The model dielectric
# function used as the standard preconditioner
# is described in the "dielng" input variable section.
# Here, we follow the prescription for bulk silicon.



....................................

log file of BiMnO3

STOP 1
ABINIT

Give name for formatted input file:
t33.in
Give name for formatted output file:
t33.out
Give root name for generic input files:
t3xi
Give root name for generic output files:
t3xo
Give root name for generic temporary files:
t3x

.Version 5.8.4 of ABINIT
.(sequential version, prepared for a i686_linux_gnu4.4 computer)

.Copyright (C) 1998-2009 ABINIT group .
ABINIT comes with ABSOLUTELY NO WARRANTY.
It is free software, and you are welcome to redistribute it
under certain conditions (GNU General Public License,
see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).

ABINIT is a project of the Universite Catholique de Louvain,
Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt .
Please read ~abinit/doc/users/acknowledgments.html for suggested
acknowledgments of the ABINIT effort.
For more information, see http://www.abinit.org .

.Starting date : Tue 30 Mar 2010.


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

=== Build Information ===
Version : 5.8.4
Build target : i686_linux_gnu4.4
Build date : 20100209

=== Compiler Suite ===
C compiler : gnugcc
CFLAGS : -g -O2 -fforce-addr -march=pentium4 -mmmx -msse -msse2
C++ compiler : gnug++
CXXFLAGS : -g -O2 -fforce-addr -march=pentium4 -mmmx -msse -msse2
Fortran compiler : gnu4.4
FCFLAGS : -g -ffree-line-length-none
FC_LDFLAGS :

=== Optimizations ===
Debug level : symbols
Optimization level : standard
Architecture : intel_pentium4

=== MPI ===
Parallel build : no
Parallel I/O : no
MPI CPPFLAGS :

=== Linear algebra ===
Library type : abinit
Use ScaLAPACK : no

=== Plug-ins ===
BigDFT : yes
ETSF I/O : yes
LibXC : yes
FoX : no
NetCDF : yes
Wannier90 : yes
XMLF90 : no

=== Experimental features ===
Bindings : no
Error handlers : no
Exports : no
GW double-precision : no
Macroave build : yes

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

- input file -> t33.in
- output file -> t33.out
- root for input files -> t3xi
- root for output files -> t3xo

instrng : 100 lines of input have been read

iofn2 : Please give name of formatted atomic psp file
iofn2 : for atom type 1 , psp file is 83bi.5.hgh
read the values zionpsp= 5.0 , pspcod= 3 , lmax= 2

iofn2 : Please give name of formatted atomic psp file
iofn2 : for atom type 2 , psp file is 25mn.15.hgh
read the values zionpsp= 15.0 , pspcod= 3 , lmax= 2

iofn2 : Please give name of formatted atomic psp file
iofn2 : for atom type 3 , psp file is 8o.6.hgh
read the values zionpsp= 6.0 , pspcod= 3 , lmax= 1

iofn2 : deduce mpsang = 3, n1xccc = 0.

invars1m : enter jdtset= 1
ingeo : takes atomic coordinates from input array xred

chkprimit : ERROR -
According to the symmetry finder, the unit cell is
NOT primitive. The multiplicity is 2 .
The use of non-primitive unit cells is allowed
only when the input variable chkprim is 0.
Action : either change your unit cell (rprim or angdeg),
or set chkprim to 0.

leave_new : decision taken to exit ...

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

=== Build Information ===
Version : 5.8.4
Build target : i686_linux_gnu4.4
Build date : 20100209

=== Compiler Suite ===
C compiler : gnugcc
CFLAGS : -g -O2 -fforce-addr -march=pentium4 -mmmx -msse -msse2
C++ compiler : gnug++
CXXFLAGS : -g -O2 -fforce-addr -march=pentium4 -mmmx -msse -msse2
Fortran compiler : gnu4.4
FCFLAGS : -g -ffree-line-length-none
FC_LDFLAGS :

=== Optimizations ===
Debug level : symbols
Optimization level : standard
Architecture : intel_pentium4

=== MPI ===
Parallel build : no
Parallel I/O : no
MPI CPPFLAGS :

=== Linear algebra ===
Library type : abinit
Use ScaLAPACK : no

=== Plug-ins ===
BigDFT : yes
ETSF I/O : yes
LibXC : yes
FoX : no
NetCDF : yes
Wannier90 : yes
XMLF90 : no

=== Experimental features ===
Bindings : no
Error handlers : no
Exports : no
GW double-precision : no
Macroave build : yes

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

The error message is very explicit and clear: you are using a cell which is not primitive. Perhaps a conventional setting instead of the primitive cell with the smallest number of atoms. You should use the primitive cell.

If you want to force abinit to use the other cell (and lose a lot of time in the calculation) set "chkprim 1" in your input.

BTW: this has nothing at all to do with "ecut" - I have changed the title. Please use a title which is appropriate for your post.

Matthieu