Abinit 8.6.3 BUG (?)

[vpontikis]

Hi everybody,

Trying to get the total energy of a system made of 31 Cu + 1 W, I've got the below appended log, with .in and .files also appended. I would greatly appreciate your advice, if any.
Best regards, V. Pontikis

---------
cuw.in
---------
# Crystalline Copper (Cu+W)

#Definition of the unit cell
#acell 3*3.6015 Angstroms
acell 3*13.7104 Bohr
rprim 1.0 0.0 0.0 # FCC primitive vectors (to be scaled by acell)
0.0 1.0 0.0
0.0 0.0 1.0
chkprim 0 # No primitive cell
nsym 1

#Definition of the atom types
ntypat 32 # There is only one type of atom
znucl 29 74 # 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 Copper (Cu)

# Definition of the atoms
natom 32 # There is only one atom per cell
typat 31*1 32 2 # This atom is of type 1
xred # This keyword indicate that the location of the atoms
# will follow, one triplet of numbers / atom
0.5000 0.5000 0.5000
0.2500 0.2500 0.5000
0.2500 0.5000 0.2500
0.5000 0.2500 0.2500
0.5000 0.5000 1.0000
0.2500 0.2500 1.0000
0.2500 0.5000 0.7500
0.5000 0.2500 0.7500
0.5000 1.0000 0.5000
0.2500 0.7500 0.5000
0.2500 1.0000 0.2500
0.5000 0.7500 0.2500
0.5000 1.0000 1.0000
0.2500 0.7500 1.0000
0.2500 1.0000 0.7500
0.5000 0.7500 0.7500
1.0000 0.5000 0.5000
0.7500 0.2500 0.5000
0.7500 0.5000 0.2500
1.0000 0.2500 0.2500
1.0000 0.5000 1.0000
0.7500 0.2500 1.0000
0.7500 0.5000 0.7500
1.0000 0.2500 0.7500
1.0000 1.0000 0.5000
0.7500 0.7500 0.5000
0.7500 1.0000 0.2500
1.0000 0.7500 0.2500
1.0000 1.0000 1.0000
0.7500 0.7500 1.0000
0.7500 1.0000 0.7500
1.0000 0.7500 0.7500

#Definition of the k-point grids
ngkpt 4 4 4 # This is a 10x10x10 FCC grid, based on the primitive vectors
nshiftk 4 # of the reciprocal space. For a FCC real space lattice,
# like the present one, it actually corresponds to the
# so-called 4x4x4 Monkhorst-Pack grid, if the following shifts
# are used :
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

#kptopt 4 # Option for the automatic generation of k points, taking
chksymbreak 0
# into account the symmetry

#Definition of the planewave basis set
#ecut 40.0 # Maximal kinetic energy cut-off, in Hartree
#pawecutdg 45.00 # PAW Energy CUToff dor the Double Grid (>= ecut)
ecut 10.0 # Maximal kinetic energy cut-off, in Hartree
pawecutdg 15.00 # PAW Energy CUToff dor the Double Grid (>= ecut)

#Definition of occupation numbers
occopt 4 # OCCupation OPTion (3 to 7 --> metallic occupation of levels)
tsmear 0.012 eV # Broadening of occupation numbers (default 0.01 / free electron metals
nband 50
# or less (transition metals). If occopt=3 tsmear is the physical
# temperature & otherwise a convergence parameter.

#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)
optforces 1

#Optimization of the lattice parameters
optcell 1 # 1: optimisation of the volume only
ionmov 3 # BFGS structural optimization
ntime 100 # Number of optimization steps
dilatmx 1.05 # Maximum scaling of the lattice constant
ecutsm 0.5 # Recommended value upon relaxing cell size and shape

#Suppression du test memoire d'abinit
#mem_test 0

-----------
cuw.files
-----------
cuw.in
cuW.out
cuw_i
cuW_o
cuw
/opt/JTH-PBE-atomicdata-1.0/Cu.GGA_PBE-JTH.xml
/opt/JTH-PBE-atomicdata-1.0/W.GGA_PBE-JTH.xml

-----
log
-----
ABINIT 8.6.3

Give name for formatted input file:
cuw.in
Give name for formatted output file:
cuW.out
Give root name for generic input files:
cuw_i
Give root name for generic output files:
cuW_o
Give root name for generic temporary files:
cuw

--- !COMMENT
src_file: isfile.F90
src_line: 109
message: |
Output file cuW.out
already exists.
...


--- !COMMENT
src_file: isfile.F90
src_line: 133
message: |
Renaming old cuW.out to cuW.out0004
...


.Version 8.6.3 of ABINIT
.(sequential version, prepared for a x86_64_linux_intel14.0 computer)

.Copyright (C) 1998-2017 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 https://www.abinit.org .

.Starting date : Sat 20 Jan 2018.
- ( at 22h03 )


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

=== Build Information ===
Version : 8.6.3
Build target : x86_64_linux_intel14.0
Build date : 20180109

=== Compiler Suite ===
C compiler : intel14.0
C++ compiler : gnu4.4
Fortran compiler : intel14.0
CFLAGS : -O3 -opt-matmul -parallel -mkl=parallel
CXXFLAGS : -g -O2 -mtune=native -march=native
FCFLAGS : -O3 -opt-matmul -parallel -mkl=parallel
FC_LDFLAGS : -static-intel -static-libgcc

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

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

=== Connectors / Fallbacks ===
Connectors on : yes
Fallbacks on : yes
DFT flavor : libxc-fallback+atompaw-fallback+bigdft-fallback+wannier90-fallback
FFT flavor : fftw3-mkl
LINALG flavor : mkl
MATH flavor : none
TIMER flavor : abinit
TRIO flavor : netcdf-fallback

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

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


++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Default optimizations:
--- None ---


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


++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
CPP options activated during the build:

CC_INTEL CXX_GNU FC_INTEL

HAVE_ATOMPAW HAVE_BIGDFT HAVE_FC_ALLOCATABLE_DT...

HAVE_FC_ASYNC HAVE_FC_COMMAND_ARGUMENT HAVE_FC_CONTIGUOUS

HAVE_FC_CPUTIME HAVE_FC_ETIME HAVE_FC_EXIT

HAVE_FC_FLUSH HAVE_FC_GAMMA HAVE_FC_GETENV

HAVE_FC_GETPID HAVE_FC_IEEE_EXCEPTIONS HAVE_FC_IOMSG

HAVE_FC_ISO_C_BINDING HAVE_FC_ISO_FORTRAN_2008 HAVE_FC_LONG_LINES

HAVE_FC_MOVE_ALLOC HAVE_FC_PRIVATE HAVE_FC_PROTECTED

HAVE_FC_STREAM_IO HAVE_FC_SYSTEM HAVE_FFT

HAVE_FFT_FFTW3_MKL HAVE_FFT_SERIAL HAVE_LIBPAW_ABINIT

HAVE_LIBTETRA_ABINIT HAVE_LIBXC HAVE_LINALG

HAVE_LINALG_AXPBY HAVE_LINALG_GEMM3M HAVE_LINALG_MKL_IMATCOPY

HAVE_LINALG_MKL_OMATADD HAVE_LINALG_MKL_OMATCOPY HAVE_LINALG_MKL_THREADS

HAVE_LINALG_SERIAL HAVE_NETCDF HAVE_NUMPY

HAVE_OS_LINUX HAVE_TIMER_ABINIT HAVE_WANNIER90

USE_MACROAVE
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

- input file -> cuw.in
- output file -> cuW.out
- root for input files -> cuw_i
- root for output files -> cuW_o

-instrng: 100 lines of input have been read from file cuw.in


--- !BUG
src_file: m_ab7_invars_f90.F90
src_line: 665
mpi_rank: 0
message: |
ecut_tmp is not well defined.
...


--- !BUG
src_file: m_ab7_invars_f90.F90
src_line: 665
mpi_rank: 0
message: |
ecut_tmp is not well defined.
...

Action: contact ABINIT group (please attach the output of `abinit -b`)

Action: contact ABINIT group (please attach the output of `abinit -b`)


leave_new: decision taken to exit ...

-----------------
abinit -b
-----------------
DATA TYPE INFORMATION:
REAL: Data type name: REAL(DP)
Kind value: 8
Precision: 15
Smallest nonnegligible quantity relative to 1: 0.22204460E-15
Smallest positive number: 0.22250739-307
Largest representable number: 0.17976931+309
INTEGER: Data type name: INTEGER(default)
Kind value: 4
Bit size: 32
Largest representable number: 2147483647
LOGICAL: Data type name: LOGICAL
Kind value: 4
CHARACTER: Data type name: CHARACTER Kind value: 1
MPI-IO support is OFF

++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
CPP options activated during the build:

CC_INTEL CXX_GNU FC_INTEL

HAVE_ATOMPAW HAVE_BIGDFT HAVE_FC_ALLOCATABLE_DT...

HAVE_FC_ASYNC HAVE_FC_COMMAND_ARGUMENT HAVE_FC_CONTIGUOUS

HAVE_FC_CPUTIME HAVE_FC_ETIME HAVE_FC_EXIT

HAVE_FC_FLUSH HAVE_FC_GAMMA HAVE_FC_GETENV

HAVE_FC_GETPID HAVE_FC_IEEE_EXCEPTIONS HAVE_FC_IOMSG

HAVE_FC_ISO_C_BINDING HAVE_FC_ISO_FORTRAN_2008 HAVE_FC_LONG_LINES

HAVE_FC_MOVE_ALLOC HAVE_FC_PRIVATE HAVE_FC_PROTECTED

HAVE_FC_STREAM_IO HAVE_FC_SYSTEM HAVE_FFT

HAVE_FFT_FFTW3_MKL HAVE_FFT_SERIAL HAVE_LIBPAW_ABINIT

HAVE_LIBTETRA_ABINIT HAVE_LIBXC HAVE_LINALG

HAVE_LINALG_AXPBY HAVE_LINALG_GEMM3M HAVE_LINALG_MKL_IMATCOPY

HAVE_LINALG_MKL_OMATADD HAVE_LINALG_MKL_OMATCOPY HAVE_LINALG_MKL_THREADS

HAVE_LINALG_SERIAL HAVE_NETCDF HAVE_NUMPY

HAVE_OS_LINUX HAVE_TIMER_ABINIT HAVE_WANNIER90

USE_MACROAVE
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++


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

=== Build Information ===
Version : 8.6.3
Build target : x86_64_linux_intel14.0
Build date : 20180109

=== Compiler Suite ===
C compiler : intel14.0
C++ compiler : gnu4.4
Fortran compiler : intel14.0
CFLAGS : -O3 -opt-matmul -parallel -mkl=parallel
CXXFLAGS : -g -O2 -mtune=native -march=native
FCFLAGS : -O3 -opt-matmul -parallel -mkl=parallel
FC_LDFLAGS : -static-intel -static-libgcc

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

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

=== Connectors / Fallbacks ===
Connectors on : yes
Fallbacks on : yes
DFT flavor : libxc-fallback+atompaw-fallback+bigdft-fallback+wannier90-fallback
FFT flavor : fftw3-mkl
LINALG flavor : mkl
MATH flavor : none
TIMER flavor : abinit
TRIO flavor : netcdf-fallback

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

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


++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Default optimizations:
--- None ---
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

[ebousquet]

Dear V. Pontikis,
I don't know about this BUG error message, but I already see some problems in your input with the definition of atoms:

ntypat 32 # There is only one type of atom
znucl 29 74 # The keyword "znucl" refers to the atomic number of the
natom 32 # There is only one atom per cell
typat 31*1 32 2 # This atom is of type 1

To what I understand you have 31 Cu and 1W in your system, you have thus 2 different types of atom and thus ntypat should be 2 and not 32.
In typat you put "31*1 32 2", which is not correct too, I guess it should be "31*1 1*2", i.e. 31 Cu (type number 1 ) and 1 W (type number 2).
I have to say the code should have complained about it, but there might be another problem in your input.
Could you try with this typat/ntypat fix?
Best wishes,
Eric