Fermisurface

[setten]

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 ---

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

[gmatteo]

Solved in v8.1.7 See also https://gitlab.abinit.org/gmatteo/abinit/commit/235ca8bcb67d3aef04de667f15270bbaebaeac9c

diff --git a/src/94_scfcv/outscfcv.F90 b/src/94_scfcv/outscfcv.F90
index 6bd1175..8f25b6c 100644
--- a/src/94_scfcv/outscfcv.F90
+++ b/src/94_scfcv/outscfcv.F90
@@ -235,7 +235,7 @@ subroutine outscfcv(atindx1,cg,compch_fft,compch_sph,cprj,dimcprj,dmatpawu,dtfil
 !Local variables-------------------------------
 !scalars
  integer,parameter :: master=0,cplex1=1,fform_den=52,rdwr2=2,rdwrpaw0=0
- integer :: bantot,fform,collect
+ integer :: bantot,fform,collect,timrev
  integer :: accessfil,coordn
  integer :: ii,ierr,ifft,ikpt,ispden,isppol
  integer :: me_fft,n1,n2,n3
@@ -300,8 +300,9 @@ subroutine outscfcv(atindx1,cg,compch_fft,compch_sph,cprj,dimcprj,dmatpawu,dtfil
  remove_inv=.false.
  if(dtset%nspden==4 .and. dtset%usedmft==1) remove_inv=.true. ! MG: why this?

+ timrev = 2; if (any(dtset%kptopt == [3, 4])) timrev= 1
  call crystal_init(dtset%amu_orig(:,1),crystal,dtset%spgroup,natom,dtset%npsp,ntypat, &
-& dtset%nsym,rprimd,dtset%typat,xred,dtset%ziontypat,dtset%znucl,1,&
+& dtset%nsym,rprimd,dtset%typat,xred,dtset%ziontypat,dtset%znucl,timrev,&
 & dtset%nspden==2.and.dtset%nsppol==1,remove_inv,hdr%title,&
 & dtset%symrel,dtset%tnons,dtset%symafm)