ABINIT Discussion Forums

Code: Select all

   ixc         3

#Parameters of the SCF cycles
#****************************
   iscf        4
   nstep       2000
  toldfe       1.0d-10

#Plane wave basis and k-point grid
#*********************************
   ecut        800 eV
   ecutsm      0.5
   dilatmx     1.30
   ngkpt       7 7 7

ndtset 1   jdtset 1

##DATASET1 : full cell optimization
##*****************************************************
    kptopt1   3
    ionmov1   3
   optcell1   1
     ntime1   200
    tolmxf1   5.0d-6
 restartxf1   -1
     nband1   20 # with a finite field, nband must be = num occupied bands
  berryopt1   16
red_dfield1   0.0 0.0 0.001

Code: Select all

 Summary of the results
 Electronic Berry phase    -5.641126032E-01
            Ionic phase     0.000000000E+00
            Total phase    -5.641126032E-01
    Remapping in [-1,1]    -5.641126032E-01
 P(1) Shifted polarization branch to minimize red_efield              k from    -5.641126032E-01 by -1

           Polarization     7.885445358E-03 (a.u. of charge)/bohr^2
           Polarization     4.511638753E-01 C/m^2


 Computing the polarization (Berry phase) for reciprocal vector:
  0.00000  0.14286  0.00000 (in reduced coordinates)
  0.00000  0.01921  0.00000 (in cartesian coordinates - atomic units)
 Number of strings:    49
 Number of k points in string:    7

Code: Select all

 Summary of the results
 Electronic Berry phase    -5.641126032E-01
            Ionic phase     0.000000000E+00
            Total phase    -5.641126032E-01
    Remapping in [-1,1]    -5.641126032E-01
 P(1) Shifted polarization branch to minimize red_efield              k from    -5.641126032E-01 by -1

           Polarization     7.885445358E-03 (a.u. of charge)/bohr^2
           Polarization     4.511638753E-01 C/m^2


 Computing the polarization (Berry phase) for reciprocal vector:
  0.00000  0.14286  0.00000 (in reduced coordinates)
  0.00000  0.01921  0.00000 (in cartesian coordinates - atomic units)
 Number of strings:    49
 Number of k points in string:    7
 DATA TYPE INFORMATION: 
 REAL:      Data type name: REAL(DP) 
            Kind value:      8
            Precision:      15
            Smallest nonnegligible quantity relative to 1:  0.22204460E-15

--- !BUG
message: |
    For k-point #  220,
      the determinant of the overlap matrix is found to be 0.
src_file: berryphase_new.F90
src_line: 880
...

  Action : contact ABINIT group.

            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
  ==== Using MPI-2 specifications ==== 
  MPI-IO support is ON
  xmpi_tag_ub ................   1073741823
  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 ..................    9.9999999999999995E-007

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

 === Build Information === 
  Version       : 7.6.4
  Build target  : x86_64_linux_gnu4.8
  Build date    : 20140512

 === Compiler Suite === 
  C compiler       : gnu4.8
  CFLAGS           :  -g -O2 -mtune=native -march=native
  C++ compiler     : gnu4.8
  CXXFLAGS         :  -g -O2 -mtune=native -march=native
  Fortran compiler : gnu4.8
  FCFLAGS          :  -g -ffree-line-length-none
  FC_LDFLAGS       : 

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

 === Multicore === 
  Parallel build : yes
  Parallel I/O   : yes
  Time tracing   : 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
  LINALG flavor : netlib-fallback
  MATH flavor   : none
  TIMER flavor  : abinit
  TRIO flavor   : netcdf-fallback+etsf_io-fallback+fox-fallback

 === Experimental features === 
  Bindings            : no
  Exports             : no
  GW double-precision : yes

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


--- !BUG
message: |
    For k-point #  220,
      the determinant of the overlap matrix is found to be 0.
src_file: berryphase_new.F90
src_line: 880
...

  Action : contact ABINIT group.

.Delivered    2 WARNINGs and   2 COMMENTs to log file.

 leave_new : decision taken to exit ...
 MPI_ERROR_STRING: Unknown error.  Please file a bug report.
[unset]: aborting job:
application called MPI_Abort(MPI_COMM_WORLD, 13) - process 0