Potential I/O Issues and Inconsistencies in abinit

Developing Abinit
1

Dear abinit community,

Here are two small potential I/O issues that I encountered during my use of abinit.

1. incorrect Output for zcut in Eph for mobility

In the eph mobility tutorial, when setting eph_intemeth = 1 and zcut to a value less than 1 meV, the log file incorrectly displays zcut as 0.000 eV. Although, the actual value is not zero and will not have impact in the calculation. The display seems to be truncated it to zero.

2. Truncation of Decimal Points in Output Filenames

When using input files with decimal points (e.g., ABC_erange_0.3ev.abi), the output files are incorrectly generated with truncated decimal characters. For example, the output file becomes ABC_erange_0o_OUT.nc instead of ABC_erange_0.3_OUT.nc.

Impact: This error can cause confusion in file naming, leading to incorrect file associations or data retrieval issues, particularly in automated workflows.

Inconsistency in Documentation: sigma_erange and sigma_ngkpt?

The documentation states that sigma_erange is not compatible with nkptgw and sigma_ngkpt. However, in the eph mobility tutorial, the “Convergence w.r.t. the k/q meshes” section implies that both sigma_erange and sigma_ngkpt can be used together to achieve double the k/q mesh size.

And here is the version information.

abinit -b
 DATA TYPE INFORMATION: 
 REAL:      Data type name: REAL(DP) 
            Kind value:      8
            Precision:      15
            Smallest nonnegligible quantity relative to 1:  0.22204460E-015
            Smallest positive number:                       0.22250739E-307
            Largest representable number:                   0.17976931E+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
  ==== Using MPI-2 specifications ==== 
  MPI-IO support is ON
  xmpi_tag_ub ................      1048575
  xmpi_bsize_ch ..............            1
  xmpi_bsize_int .............            4
  xmpi_bsize_sp ..............            4
  xmpi_bsize_dp ..............            8
  xmpi_bsize_spc .............            8
  xmpi_bsize_dpc .............           16
  xmpio_bsize_frm ............            4
  xmpi_address_kind ..........            8
  xmpi_offset_kind ...........            8
  MPI_WTICK ..................   4.166708213898336E-010

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

                  CC_INTEL                   CXX_GNU                  FC_INTEL
 
                 HAVE_DFTI HAVE_FC_ALLOCATABLE_DT...             HAVE_FC_ASYNC
 
  HAVE_FC_COMMAND_ARGUMENT      HAVE_FC_COMMAND_LINE        HAVE_FC_CONTIGUOUS
 
           HAVE_FC_CPUTIME              HAVE_FC_EXIT             HAVE_FC_FLUSH
 
             HAVE_FC_GAMMA   HAVE_FC_IEEE_ARITHMETIC   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_ON_THE_FLY_SHAPE
 
           HAVE_FC_PRIVATE         HAVE_FC_PROTECTED           HAVE_FC_SHIFTLR
 
         HAVE_FC_STREAM_IO                 HAVE_HDF5             HAVE_HDF5_MPI
 
        HAVE_LIBPAW_ABINIT      HAVE_LIBTETRA_ABINIT                HAVE_LIBXC
 
         HAVE_LINALG_AXPBY        HAVE_LINALG_GEMM3M         HAVE_LINALG_GEMMT
 
  HAVE_LINALG_MKL_IMATCOPY   HAVE_LINALG_MKL_OMATADD  HAVE_LINALG_MKL_OMATCOPY
 
   HAVE_LINALG_MKL_THREADS     HAVE_LINALG_SCALAPACK                  HAVE_MPI
 
                 HAVE_MPI2         HAVE_MPI2_INPLACE       HAVE_MPI_IALLGATHER
 
       HAVE_MPI_IALLREDUCE        HAVE_MPI_IALLTOALL       HAVE_MPI_IALLTOALLV
 
           HAVE_MPI_IBCAST         HAVE_MPI_IGATHERV        HAVE_MPI_INTEGER16
 
               HAVE_MPI_IO HAVE_MPI_TYPE_CREATE_S...               HAVE_NETCDF
 
       HAVE_NETCDF_DEFAULT       HAVE_NETCDF_FORTRAN   HAVE_NETCDF_FORTRAN_MPI
 
           HAVE_NETCDF_MPI             HAVE_OS_LINUX         HAVE_TIMER_ABINIT
 
 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

 
 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 
 === Build Information === 
  Version       : 10.0.5
  Build target  : x86_64_linux_intel2021.4
  Build date    : 20240703
 
 === Compiler Suite === 
  C compiler       : intel2021.4
  C++ compiler     : gnu2021.4
  Fortran compiler : intel2021.4
  CFLAGS           : -g -O2
  CXXFLAGS         : -g -O2 -mtune=native -march=native
  FCFLAGS          : -g -extend-source -nofpscomp      -I/home/test/abinit/buil ...
  FC_LDFLAGS       :   -static-intel -static-libgcc
 
 === Optimizations === 
  Debug level        : basic
  Optimization level : standard
  Architecture       : intel_xeon
 
 === Multicore === 
  Parallel build : yes
  Parallel I/O   : 
  openMP support : 
  GPU support    : 
 
 === Connectors / Fallbacks === 
  LINALG flavor  : mkl
  FFT flavor     : dfti
  HDF5           : yes
  NetCDF         : yes
  NetCDF Fortran : yes
  LibXC          : yes
  Wannier90      : no
 
 === Experimental features === 
  Exports             : 
  GW double-precision : 
 
 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 

 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 Default optimizations:
   -O3


 Optimizations for 43_ptgroups:
   -O0


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

Best regards,
Kongfer