abinit/abinit_issues

Bug reports and known issues for Abinit

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abinit_issues's Issues

FFT mesh error with HF-type (hybrid functional) calculations

When performing HF or hybrid-functional calculations with the GW subroutines on certain systems, one could encounter the error, e.g.,

--- !BUG
src_file: sphereboundary.F90
src_line: 249
mpi_rank: 0
message: |
iloop,igb,mgb= 2 85 84
about to overwrite gbound.

The calculation will halt when such an error arises.

Fermisurface

When reporting bugs/issues, please supply the following information:

System

see below

• Abinit version
• OS version and architecture
• Fortran compiler
• MPI implementation (if any)
• Extra libraries activated at compile-time (e.g. mkl, fftw3, scalapack ....)

Summary

abinit leaves at producing the fermisurface file

Error message (if any)

--- !ERROR
message: |
kpt = 0.00000000E+00 0.00000000E+00 0.00000000E+00
with rank 171
has no symmetric among the k-points used in the GS calculation
src_file: printbxsf.F90
src_line: 170
...

Error message found in `__ABI_MPIABORT__` or in other log files

Steps to reproduce

single run of the input file

Suggested solution (if any)

• If you have a suggestion on how to solve the issue, you may write it here.

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

              CC_INTEL                 CXX_INTEL                  FC_INTEL

HAVE_FC_ALLOCATABLE_DT... HAVE_FC_ASYNC HAVE_FC_COMMAND_ARGUMENT

    HAVE_FC_CONTIGUOUS           HAVE_FC_CPUTIME              HAVE_FC_EXIT

         HAVE_FC_FLUSH             HAVE_FC_GAMMA   HAVE_FC_IEEE_EXCEPTIONS

         HAVE_FC_IOMSG     HAVE_FC_ISO_C_BINDING        HAVE_FC_LONG_LINES

    HAVE_FC_MOVE_ALLOC           HAVE_FC_PRIVATE         HAVE_FC_PROTECTED

     HAVE_FC_STREAM_IO                  HAVE_FFT            HAVE_FFT_FFTW3

          HAVE_FFT_MPI           HAVE_FFT_SERIAL        HAVE_LIBPAW_ABINIT

           HAVE_LINALG         HAVE_LINALG_AXPBY        HAVE_LINALG_GEMM3M

HAVE_LINALG_MKL_IMATCOPY HAVE_LINALG_MKL_OMATADD HAVE_LINALG_MKL_OMATCOPY

       HAVE_LINALG_MPI     HAVE_LINALG_SCALAPACK        HAVE_LINALG_SERIAL

              HAVE_MPI                 HAVE_MPI2               HAVE_MPI_IO

HAVE_MPI_TYPE_CREATE_S... HAVE_NUMPY HAVE_OS_LINUX

            HAVE_TIMER         HAVE_TIMER_ABINIT            HAVE_TIMER_MPI

     HAVE_TIMER_SERIAL         HAVE_TRIO_ETSF_IO          HAVE_TRIO_NETCDF

          USE_MACROAVE                                                      

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

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

=== Build Information ===
Version : 7.9.3
Build target : x86_64_linux_intel14.0
Build date : 20140915

=== Compiler Suite ===
C compiler : intel14.0
C++ compiler : intel14.0
Fortran compiler : intel14.0
CFLAGS : -g -O2 -vec-report0
CXXFLAGS : -g -O2 -vec-report0
FCFLAGS : -O2 -g -extend-source -vec-report0 -noaltparam -nofpscomp -axAVX -xSSE4.2
FC_LDFLAGS : -static-intel -static-libgcc

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

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

=== Connectors / Fallbacks ===
Connectors on : yes
Fallbacks on : yes
DFT flavor : none
FFT flavor : fftw3
LINALG flavor : mkl+scalapack
MATH flavor : none
TIMER flavor : abinit
TRIO flavor : netcdf-fallback+etsf_io-fallback

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

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

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

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

getwfq_filepath ignored by eph driver

System

• Abinit version = 9.4.1
• OS version and architecture = Ubuntu 20.04, x86-64
• Fortran compiler = gnu
• MPI implementation (if any) = openmpi-3
• Extra libraries activated at compile-time (e.g. mkl, fftw3, scalapack ....) = mkl, scalapack, dfti, netcdf, wannier90

Summary

When performing electron-phonon calculations using opt_driver = 7, the variable getwfq_filepath is overwritten and the code defaults to using wfk0_path (i.e. the WFK file). The filepath variable is read and printed to the log file, but then overwritten later. If getwfq or irdwfq are used, the code uses the correct WFQ file.

Error message (if any)

none

Steps to reproduce

Perform an electron-phonon calculation with opt_driver = 7 and eph_task = 2 or -2. Use getwfq_filepath to specify the WFQ file. Make sure getwfq and irdwfq == 0 in the input file.

Suggested solution (if any)

I fixed the problem and recompiled on my PC. It works as expected now, but I don't know if there are side effects... probably not. It's a simple fix.

The problem is in m_eph_driver.F90, line 247:
"use_wfq = (dtset%irdwfq /= 0 .or. dtset%getwfq /= 0 .and. dtset%eph_frohlichm /= 1)"

This only checks if irdwfq or getwfq are non-zero. If getwfq_filepath is used, use_wfq == .false. and wfq_path is set to wfq_path = wfk0_path.

I fixed the issue by replacing line 247 with:
" use_wfq = (dtset%irdwfq /= 0 .or. dtset%getwfq /= 0 .or. &
dtset%getwfq_filepath /= ABI_NOFILE .and. dtset%eph_frohlichm /= 1)"

This seems to work and I have been able to use the variable as expected.