Hello again, I've came back to this..
The problem could be in the space group #14, since the other space groups (in another compounds) worked fine for me.
It is odd that program stops and frozen with such an input.. It seems to be a bug.
I've made simplified input file leaving the problem unsolved:
Code: Select all
acell 19.9000 4.7100 14.9000 Angstr
angdeg 90.0 121.90 90.0
spgroup 14 # P21c?
ntypat 3
znucl 28 7 # Ni N
#Definition of the atoms
natom 6
natrd 2
typat 1 2
xred
0 0 0
0.16030 0.02548 0.25302
ecut 4.0
prtkpt 1
nstep 1
toldfe 1.0d-6
Something wrong appeared at k-point search:
Code: Select all
$ abinit < files
ABINIT
Give name for formatted input file:
input_small.in
Give name for formatted output file:
NiPc.out
Give root name for generic input files:
i
Give root name for generic output files:
o
Give root name for generic temporary files:
temp
isfile : WARNING -
Finds that output file NiPc.out
already exists.
new name assigned:NiPc.outA
isfile : WARNING -
Finds that output file NiPc.outA
already exists.
new name assigned:NiPc.outB
.Version 6.10.2 of ABINIT
.(sequential version, prepared for a x86_64_linux_gnu4.4 computer)
.Copyright (C) 1998-2011 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 17 Jan 2012.
- ( at 21h20 )
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
=== Build Information ===
Version : 6.10.2
Build target : x86_64_linux_gnu4.4
Build date : 20111119
=== Compiler Suite ===
C compiler : gnu4.4
CFLAGS : -g -O2 -mtune=native -march=native -mfpmath=sse
C++ compiler : gnu4.4
CXXFLAGS : -g -O2 -mtune=native -march=native -mfpmath=sse
Fortran compiler : gnu4.4
FCFLAGS : -g -ffree-line-length-none
FC_LDFLAGS :
=== Optimizations ===
Debug level : basic
Optimization level : standard
Architecture : intel_core2
=== MPI ===
Parallel build : no
Parallel I/O : no
Time tracing : no
GPU support : no
=== Connectors / Fallbacks ===
Connectors on : yes
Fallbacks on : yes
DFT flavor : libxc-fallback
FFT flavor : none
LINALG flavor : netlib-fallback
MATH flavor : none
TIMER flavor : abinit
TRIO flavor : netcdf-fallback+etsf_io-fallback
=== Experimental features ===
Bindings : no
Exports : no
GW double-precision : no
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Default optimizations:
-O2 -mtune=native -march=native -mfpmath=sse
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
CPP options activated during the build:
CC_GNU CXX_GNU FC_GNU
HAVE_DFT_LIBXC HAVE_FC_ALLOCATABLE_DT... HAVE_FC_EXIT
HAVE_FC_FLUSH HAVE_FC_GAMMA HAVE_FC_GETENV
HAVE_FC_INT_QUAD HAVE_FC_ISO_C_BINDING HAVE_FC_LONG_LINES
HAVE_FC_NULL HAVE_FC_STREAM_IO HAVE_FORTRAN2003
HAVE_OS_LINUX HAVE_STDIO_H HAVE_TIMER
HAVE_TIMER_ABINIT HAVE_TIMER_SERIAL HAVE_TRIO_ETSF_IO
HAVE_TRIO_NETCDF USE_MACROAVE
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
- input file -> input_small.in
- output file -> NiPc.outB
- root for input files -> i
- root for output files -> o
instrng : 48 lines of input have been read
iofn2 : Please give name of formatted atomic psp file
iofn2 : for atom type 1 , psp file is 28-Ni.GGA.fhi
iofn2 : Please give name of formatted atomic psp file
iofn2 : for atom type 2 , psp file is 07-N.GGA.fhi
iofn2 : Please give name of formatted atomic psp file
iofn2 : for atom type 3 , psp file is 06-C.GGA.fhi
read the values zionpsp= 10.0 , pspcod= 6 , lmax= 3
read the values zionpsp= 5.0 , pspcod= 6 , lmax= 3
read the values zionpsp= 4.0 , pspcod= 6 , lmax= 3
inpspheads : deduce mpsang = 4, n1xccc = 0.
invars1m : enter jdtset= 0
invars1 : treat image number 1
ingeo : use angdeg to generate rprim.
symlatt : the Bravais lattice is mP (primitive monoclinic)
xred is defined in input file
ingeo : takes atomic coordinates from input array xred
fillcell : enter with nsym, natrd= 4 2
Describe the different symmetry operations (index,symrel,tnons,symafm)
1 1 0 0 0 1 0 0 0 1 0.00E+00 0.00E+00 0.00E+00 1
2 -1 0 0 0 1 0 0 0 -1 0.00E+00 5.00E-01 5.00E-01 1
3 -1 0 0 0 -1 0 0 0 -1 0.00E+00 0.00E+00 0.00E+00 1
4 1 0 0 0 -1 0 0 0 1 0.00E+00 5.00E-01 5.00E-01 1
Describe the input atoms (index,typat,xred,spinat)
1 1 0.00E+00 0.00E+00 0.00E+00 0.00E+00 0.00E+00 0.00E+00
2 2 1.60E-01 2.55E-02 2.53E-01 0.00E+00 0.00E+00 0.00E+00
symlatt : the Bravais lattice is mP (primitive monoclinic)
symlatt : the Bravais lattice is mP (primitive monoclinic)
symspgr : the symmetry operation no. 1 is the identity
symaxes : the symmetry operation no. 2 is a 2_1-axis
symspgr : the symmetry operation no. 3 is an inversion
symplanes : the symmetry operation no. 4 is an a,b, or c plane
symspgr : spgroup= 14 P2_1/c (=C2h^5)
inkpts : enter
testkgrid : will perform the analysis of a series of k-grids.
Note that kptopt=1 in this analysis, irrespective of its input value.
Grid# kptrlatt shiftk kptrlen nkpt iset
getkgrid : length of smallest supercell vector (bohr)= 8.900610E+00
Simple Lattice Grid
symkpt : found identity, with number 1
1 1 0 0 0.0000E+00 8.9006E+00 1 1
0 0 1 5.0000E-01
0 -1 0 -5.0000E-01
getkgrid : length of smallest supercell vector (bohr)= 1.780122E+01
Simple Lattice Grid
symkpt : found identity, with number 1
2 1 0 0 0.0000E+00 1.7801E+01 1 1
0 0 1 5.0000E-01
0 -2 0 -5.0000E-01
getkgrid : length of smallest supercell vector (bohr)= 2.670183E+01
Simple Lattice Grid
symkpt : found identity, with number 1
3 1 0 0 0.0000E+00 2.6702E+01 2 1
0 0 1 5.0000E-01
0 -3 0 -5.0000E-01
getkgrid : length of smallest supercell vector (bohr)= 2.815692E+01
Simple Lattice Grid
symkpt : found identity, with number 1
4 1 0 0 0.0000E+00 2.8157E+01 2 1
0 0 1 5.0000E-01
0 -4 0 -5.0000E-01
getkgrid : length of smallest supercell vector (bohr)= 3.560244E+01
Simple Lattice Grid
symkpt : found identity, with number 1
5 1 0 0 0.0000E+00 3.5602E+01 2 1
0 0 2 5.0000E-01
0 -4 0 -5.0000E-01
getkgrid : length of smallest supercell vector (bohr)= 4.450305E+01
Simple Lattice Grid
symkpt : found identity, with number 1
6 1 0 0 0.0000E+00 4.4503E+01 3 1
0 0 2 5.0000E-01
0 -5 0 -5.0000E-01
getkgrid : length of smallest supercell vector (bohr)= 5.340366E+01
Simple Lattice Grid
symkpt : found identity, with number 1
7 1 0 0 0.0000E+00 5.3404E+01 3 1
0 0 2 5.0000E-01
0 -6 0 -5.0000E-01
getkgrid : length of smallest supercell vector (bohr)= 5.631384E+01
Simple Lattice Grid
symkpt : found identity, with number 1
8 1 0 0 0.0000E+00 5.6314E+01 4 1
0 0 2 5.0000E-01
0 -7 0 -5.0000E-01
getkgrid : length of smallest supercell vector (bohr)= 6.230427E+01
Simple Lattice Grid
symkpt : found identity, with number 1
9 1 0 0 0.0000E+00 6.2304E+01 8 1
0 0 3 5.0000E-01
0 -7 0 -5.0000E-01
getkgrid : length of smallest supercell vector (bohr)= 1.780122E+01
Simple Lattice Grid
symkpt : found identity, with number 1
10 1 0 0 0.0000E+00 1.7801E+01 1 2
0 0 2 5.0000E-01
0 -2 0 -5.0000E-01
getkgrid : length of smallest supercell vector (bohr)= 3.560244E+01
Simple Lattice Grid
symkpt : found identity, with number 1
11 1 0 0 0.0000E+00 3.5602E+01 2 2
0 0 2 5.0000E-01
0 -4 0 -5.0000E-01
getkgrid : length of smallest supercell vector (bohr)= 5.340366E+01
Simple Lattice Grid
symkpt : found identity, with number 1
12 1 0 0 0.0000E+00 5.3404E+01 3 2
0 0 2 5.0000E-01
0 -6 0 -5.0000E-01
getkgrid : length of smallest supercell vector (bohr)= 5.631384E+01
Simple Lattice Grid
symkpt : found identity, with number 1
13 1 0 0 0.0000E+00 5.6314E+01 4 2
0 0 2 5.0000E-01
0 -8 0 -5.0000E-01
getkgrid : length of smallest supercell vector (bohr)= 7.120488E+01
Simple Lattice Grid
symkpt : found identity, with number 1
14 1 0 0 0.0000E+00 7.1205E+01 8 2
0 0 4 5.0000E-01
0 -8 0 -5.0000E-01
getkgrid : length of smallest supercell vector (bohr)= 1.780122E+01
Simple Lattice Grid
symkpt : found identity, with number 1
15 1 0 0 0.0000E+00 1.7801E+01 2 3
0 1 1 5.0000E-01
0 -1 1 -5.0000E-01
getkgrid : length of smallest supercell vector (bohr)= 3.331209E+01
Simple Lattice Grid
symkpt : found identity, with number 1
16 1 0 0 0.0000E+00 3.3312E+01 3 3
0 2 1 5.0000E-01
0 -2 1 -5.0000E-01
getkgrid : length of smallest supercell vector (bohr)= 3.880464E+01
Simple Lattice Grid
symkpt : found identity, with number 1
17 1 0 0 0.0000E+00 3.8805E+01 4 3
0 3 1 5.0000E-01
0 -3 1 -5.0000E-01
getkgrid : length of smallest supercell vector (bohr)= 4.539103E+01
Simple Lattice Grid
symkpt : found identity, with number 1
18 1 0 0 0.0000E+00 4.5391E+01 5 3
0 4 1 5.0000E-01
0 -4 1 -5.0000E-01
^C
Nothing changed for several minutes, and I interrupted the command.
Here comes some of the questions:
1) Have anyone ever succeed with space group #14 in abinit?
2) As I remember, the international notation for this group was changed from P21/c to P21/a in the year ~1964. According to Abinit's output, the code uses P21/c group. May be not all parts of the code (symmetriser, k-grid finder,...) use this notation?
3) Is there a way to set up a screw axis for
symrel along with translations and rotations?
Thank you in advance,
Leon