The ABINIT Users Mailing List ( CLOSED )

["Rajdeep Saha" <rsaha@pas.rochester.edu>]

Hi Pierre,

I did install abinip with the version of MPI, I am using, mpich2-1.0.5p4.
For more information, I am sending in my build.ac file;

#
# Generic config file for ABINIT (documented template)
#
# After editing this file to suit your needs, you may save it as
# "~/.abinit/build/<hostname>.ac" to save these parameters as per-user
# defaults. Just replace "<hostname>" by the name of your machine,
# excluding the domain name.
#
# Example: if your machine is called "myhost.mydomain", you will save
#          this file as "~/.abinit/build/myhost.ac".
#
# You may put this file at the top level of an ABINIT source tree as well,
# in which case its definitions will apply to this particular tree only.
#
# Hint: If you do not know the name of your machine, just type "hostname".
#

#
# IMPORTANT NOTES
#
# 1. It may happen that this file is outdated. In such a case, the best is
#    to refer to the command-line options of the "configure" script.
#
#    To have a complete list of these options, just type "./configure --help"
#    from the top source directory of ABINIT.
#
# 2. Setting CPPFLAGS, CFLAGS, CXXFLAGS, or FCFLAGS manually is not
#    recommended and will override any other mechanism involved in
#    their configuration. Use at your own risks.
#
#    A more gentle way to do is to use the "--with-*-optflags" command-line
#    options of the "configure" script. See below for details.
#
# 3. Do not forget to remove the leading "#" on a line when you customize
#    an option.
#

#
----------------------------------------------------------------------------
#
# Global build options                                                    
    #
#
----------------------------------------------------------------------------
#

# Enable 64-bit compiler flags (default is no)
# Note: when necessary, fine-grained tuning may be achieved by setting
#  the *FLAGS_64BITS variables manually.
#
enable_64bit_flags="yes"

# Enable debug mode (default is no)
#
#enable_debug="yes"

# Allow the use of external libraries (default is yes)
# Disable this to force the use of internal versions
#
#enable_extlibs="no"

# Enable advanced configuration features (default is no)
#
# Notes:
#
#     * known to make the configure script crash in some (rare) cases
#     * required for NQXC library support
#
#enable_smart_config="no"

# Enable compiler tricks (default is yes)
#
#enable_tricks="no"

# Where to install ABINIT (default is /opt/etsf)
#
#prefix="${HOME}/dft-codes"

#
----------------------------------------------------------------------------
#
# Preprocessing                                                           
    #
#
----------------------------------------------------------------------------
#

# C preprocessor (should not be set in most cases)
#
#CPP="/usr/bin/cpp"

# Set preprocessing options (overrides auto-detection)
# Use with care!
#
#with_cppflags="-DFOO"

#
----------------------------------------------------------------------------
#
# C support                                                               
    #
#
----------------------------------------------------------------------------
#

# C compiler
#
#CC="gcc"

# Set optimizations for C source files (overrides auto-detection)
#
#with_cc_optflags="-O3"

# Add link flags for C binaries (default is unset)
#
#with_cc_ldflags=""

#
----------------------------------------------------------------------------
#
# C++ support                                                             
    #
#
----------------------------------------------------------------------------
#

# C++ compiler
#
#CXX="g++"

# Set optimizations for C++ source files (overrides auto-detection)
#
#with_cxx_optflags="-O3"

# Add link flags for C++ binaries (default is unset)
#
#with_cxx_ldflags=""

#
----------------------------------------------------------------------------
#
# Fortran support                                                         
    #
#
----------------------------------------------------------------------------
#

# Fortran compiler
#
FC="/opt/intel/fce/9.0/bin/ifort"

# Set optimizations for Fortran source files (overrides auto-detection)
#
with_fc_optflags="-O2"

# Add link flags for Fortran binaries (default is unset)
#
#with_fc_ldflags=""

# Choose whether to read file lists from standard input or "ab.files"
# (default is yes = standard input)
#
#enable_stdin="no"

# Wrap Fortran compiler calls (default is auto-detected)
# Combine this option with enable_debug="yes" to keep preprocessed source
# files (they are removed by default, except if their build fails)
#
#enable_fc_wrapper="yes"

# Set per-directory Fortran optimizations (useful when a Fortran compiler
# crashes during the build)
# Note: this option is not available through the command line
#
#fcflags_opt_21drive="-O0"

# Use C clock instead of Fortran clock for timings
#
#enable_cclock="yes"

#
----------------------------------------------------------------------------
#
# MPI support                                                             
    #
#
----------------------------------------------------------------------------
#

# Determine whether to build parallel code (default is yes)
#
#  * enable_mpi=manual : specify MPI settings manually
#  * enable_mpi=yes    : let the "configure" auto-detect MPI support
#  * enable_mpi=no     : disable MPI support
#
# Note: If "enable_mpi" is set to "yes", all "with_*" MPI options but
#       "with_mpi_prefix" will be ignored. On the other hand, setting
#       "enable_mpi" to "manual" will bypass auto-detection and the
#       "with_mpi_prefix" option will be ignored.
#
#enable_mpi="yes"

# Activate parallel FFT (default is no)
# WARNING: this feature is still under development
#
enable_mpi_fft="yes"

# Activate parallel I/O (default is no)
# WARNING: this feature is still under development
#
#enable_mpi_io="yes"

# Activate MPI time tracing (default is no)
# WARNING: this feature is still under development
#
#enable_mpi_trace="yes"

# Look for the MPI library in <prefix>/lib (default is unset)
# This is required for MPI support if your Fortran compiler has no native
# MPI support
#
with_mpi_prefix="/home/rsaha/mpich2-install/"

#
# If your MPI installation is not detected, you may set the following
# variables manually (please make sure that "enable_mpi" is set to "manual")
#

# Set MPI C preprocessor (default is unset)
#
#with_mpi_cpp="/usr/local/bin/mpicpp"

# Set MPI-specific preprocessing flags (default is unset)
#
#with_mpi_cppflags=""

# Set MPI C compiler (default is unset)
#
#with_mpi_cc="/usr/local/bin/mpicc"

# Set MPI-specific C compile flags (default is unset)
#
#with_mpi_cflags=""

# Set MPI-specific C link flags (default is unset)
#
#with_mpi_cc_ldflags="-lmpi"

# Set MPI C++ compiler (default is unset)
#
#with_mpi_cxx="/usr/local/bin/mpic++"

# Set MPI-specific C++ compile flags (default is unset)
#
#with_mpi_cxxflags=""

# Set MPI-specific C++ link flags (default is unset)
#
#with_mpi_cxx_ldflags="-lmpi++"

# Set MPI Fortran 90 compiler (default is unset)
#
with_mpi_fc="/home/rsaha/mpich2-install/bin/mpif90"

# Set MPI-specific Fortran compile flags (default is unset)
#
with_mpi_fcflags="-I/home/rsaha/mpich2-install/include"

# Set MPI-specific Fortran link flags (default is unset)
#
with_mpi_fc_ldflags="-lmpichf90"

# Set MPI Runner for tests (default is unset)
#
with_mpi_run="/home/rsaha/mpich2-install/bin/mpirun"

#
----------------------------------------------------------------------------
#
# External libraries                                                      
    #
#
----------------------------------------------------------------------------
#

# Enable FFTW library support (default is no)
#
#enable_fftw="no"

# Enable threaded FFTW library support (default is no)
# Note: will be ignored if "enable_fftw" is set to "no"
#
#enable_fftw_threads="no"

# Enable BLAS and LAPACK linear algebra libraries support (default is yes)
# Note: disabling them might break the build
#
#enable_linalg="no"

# Link flags for BLAS and LAPACK linear algebra libraries (default is unset)
#
#with_linalg_ldflags="-L/usr/local/lib -lblas -llapack"

# Type of linear algebra libraries to use (default is unset)
# Under development - USE AT YOUR OWN RISKS!
#
# Supported libraries:
#
#    * acml      (not implemented)
#    * asl       (not implemented)
#    * atlas     (untested)
#    * cxml      (not implemented)
#    * essl      (should work)
#    * mkl       (not implemented)
#    * mlib      (not implemented)
#    * sgimath   (not implemented)
#    * sunperf   (not implemented)
#
#with_linalg_type="atlas"

# Enable NetCDF support (default is no)
#
enable_netcdf="yes"

# Include path for the NetCDF library (default is unset)
#
#with_netcdf_include="-I/usr/local/include/netcdf"

# Link flags for the NetCDF library (default is unset)
#
#with_netcdf_ldflags="/usr/local/lib/netcdf"

# Enable Nanoquanta/ETSF I/O library support (default is no)
#
enable_etsf_io="yes"

# Include path for the Nanoquanta/ETSF I/O library (default is unset)
#
#with_etsf_io_include="-I/opt/etsf/include"

# Link flags for the Nanoquanta/ETSF I/O library (default is unset)
#
#with_etsf_io_ldflags="-L/opt/etsf/lib -letsf_io"

# Enable Nanoquanta/ETSF XC library support (default is no)
# Will be forced to "no" if smart config is disabled (see the
# "build environment" section above)
#
#enable_etsf_xc="yes"

# Include path for the Nanoquanta/ETSF XC library (default is unset)
#
#with_etsf_xc_include="-I/opt/etsf/include"

# Link flags for the Nanoquanta/ETSF XC library (default is unset)
#
#with_etsf_xc_ldflags="-L/opt/etsf/lib -letsf_xc"

# Enable XMLF90 library support (default is no)
#
#enable_xmlf90="yes"

# Include path for the XMLF90 library (default is unset)
#
#with_xmlf90_include="-I${HOME}/include/xmlf90"

# Link flags for the XMLF90 library (default is unset)
#
#with_xmlf90_ldflags="-L${HOME}/lib/xmlf90 -lxmlf90"

#
----------------------------------------------------------------------------
#
# Maintainer options                                                      
    #
#
----------------------------------------------------------------------------
#

# Enable dependency tracking (Automake feature)
# Though the exact outcome of this is not known at present, you may
# turn it on if you have a taste for adventure ;-)
#
#enable_dependency_tracking="yes"



> Hi Rajdeep,
>
> Have you compiled abinip yourself with the version of MPI you are actualy
> using ?
> If no would you mind doing it using debug flags so that the error message
> is
> clearer ?
> Moreover, if your compiler allow this it would be fine to use a "check
> bounds" flags wich will tell you a lot of details about what is actually
> happening when you get the segmentation fault.
>
> Regards
>
> PMA
>
> On 5/29/07, rsaha@pas.rochester.edu <rsaha@pas.rochester.edu> wrote:
>>
>> Hi ABINITioners,
>>
>> I recently installed ABINIT-5.3.4. However, when I try to use abinip for
>> the
>> parallel tests suggested in the tutorial using;
>>
>> mpirun -np 2 abinip < tparal_1.files >& m.log &
>>
>> I get the following error;
>>
>> initro : indeed, coreel=     78.0000, nval=  4 and densty=  0.0000E+00.
>> forrtl: severe (174): SIGSEGV, segmentation fault occurred
>> Image              PC                Routine            Line
>> Source
>> libc.so.6          0000002A95CE1F20  Unknown
>> Unknown  Unknown
>> libc.so.6          0000002A95CE2367  Unknown
>> Unknown  Unknown
>> abinip             0000000000E7B1D7  Unknown
>> Unknown  Unknown
>> abinip             0000000000E7B140  Unknown
>> Unknown  Unknown
>> abinip             0000000000B85871  Unknown
>> Unknown  Unknown
>> abinip             00000000007EF858  Unknown
>> Unknown  Unknown
>> abinip             000000000042A1EE  Unknown
>> Unknown  Unknown
>> abinip             00000000004141CC  Unknown
>> Unknown  Unknown
>> abinip             000000000040B411  Unknown
>> Unknown  Unknown
>> abinip             0000000000405A7A  Unknown
>> Unknown  Unknown
>> libc.so.6          0000002A95C95E5D  Unknown
>> Unknown  Unknown
>> abinip             00000000004059AA  Unknown
>> Unknown  Unknown
>>
>> The full log file is as follows;
>>
>>   me,nproc=           0           2
>>   me,nproc=           1           2
>>   ABINIT
>>
>>   Give name for formatted input file:
>> tparal_1.in
>>   Give name for formatted output file:
>> tparal_1.out
>>   Give root name for generic input files:
>> tparal_1i
>>   Give root name for generic output files:
>> tparal_1o
>>   Give root name for generic temporary files:
>> tparal_1
>> -P-0000
>> -P-0000  isfile : WARNING -
>> -P-0000   Finds that output file tparal_1.out
>> -P-0000  already exists.
>> -P-0000  new name assigned:tparal_1.outA
>> -P-0000
>> -P-0000
>> -P-0000  isfile : WARNING -
>> -P-0000   Finds that output file tparal_1.outA
>> -P-0000  already exists.
>> -P-0000  new name assigned:tparal_1.outB
>> -P-0000
>> -P-0000
>> -P-0000  isfile : WARNING -
>> -P-0000   Finds that output file tparal_1.outB
>> -P-0000  already exists.
>> -P-0000  new name assigned:tparal_1.outC
>> -P-0000
>> -P-0000
>> -P-0000  isfile : WARNING -
>> -P-0000   Finds that output file tparal_1.outC
>> -P-0000  already exists.
>> -P-0000  new name assigned:tparal_1.outD
>> -P-0000
>> -P-0000
>> -P-0000  isfile : WARNING -
>> -P-0000   Finds that output file tparal_1.outD
>> -P-0000  already exists.
>> -P-0000  new name assigned:tparal_1.outE
>> -P-0000
>> -P-0000
>> -P-0000  isfile : WARNING -
>> -P-0000   Finds that output file tparal_1.outE
>> -P-0000  already exists.
>> -P-0000  new name assigned:tparal_1.outF
>> -P-0000
>> -P-0000
>> -P-0000  isfile : WARNING -
>> -P-0000   Finds that output file tparal_1.outF
>> -P-0000  already exists.
>> -P-0000  new name assigned:tparal_1.outG
>> -P-0000
>> -P-0000
>> -P-0000  isfile : WARNING -
>> -P-0000   Finds that output file tparal_1.outG
>> -P-0000  already exists.
>> -P-0000  new name assigned:tparal_1.outH
>> -P-0000
>> -P-0000
>> -P-0000  isfile : WARNING -
>> -P-0000   Finds that output file tparal_1.outH
>> -P-0000  already exists.
>> -P-0000  new name assigned:tparal_1.outI
>> -P-0000
>> -P-0000
>> -P-0000  isfile : WARNING -
>> -P-0000   Finds that output file tparal_1.outI
>> -P-0000  already exists.
>> -P-0000  new name assigned:tparal_1.outJ
>> -P-0000
>> -P-0000
>> -P-0000  isfile : WARNING -
>> -P-0000   Finds that output file tparal_1.outJ
>> -P-0000  already exists.
>> -P-0000  new name assigned:tparal_1.outK
>> -P-0000
>> -P-0000
>> -P-0000  isfile : WARNING -
>> -P-0000   Finds that output file tparal_1.outK
>> -P-0000  already exists.
>> -P-0000  new name assigned:tparal_1.outL
>> -P-0000
>> -P-0000
>> -P-0000  isfile : WARNING -
>> -P-0000   Finds that output file tparal_1.outL
>> -P-0000  already exists.
>> -P-0000  new name assigned:tparal_1.outM
>> -P-0000
>> -P-0000
>> -P-0000  isfile : WARNING -
>> -P-0000   Finds that output file tparal_1.outM
>> -P-0000  already exists.
>> -P-0000  new name assigned:tparal_1.outN
>> -P-0000
>>
>> .Version 5.3.4  of ABINIT
>> .(sequential version, prepared for a x86_64_linux_intel computer)
>>
>> .Copyright (C) 1998-2007 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 http://www.abinit.org .
>>
>> .Starting date : Tue 29 May 2007.
>>
>> - input  file    -> tparal_1.in
>> - output file    -> tparal_1.outN
>> - root for input  files -> tparal_1i
>> - root for output files -> tparal_1o
>>
>> instrng :    38 lines of input have been read
>>
>> iofn2 : Please give name of formatted atomic psp file
>> iofn2 : for atom type   1 , psp file is /home/rsaha/abinit-5.3.4
>> /tests/Psps_for_tests/HGH/82pb.4.hgh
>>   read the values zionpsp=  4.0 , pspcod=   3 , lmax=   2
>>
>> iofn2 : deduce mpsang  =   3, n1xccc  =   0.
>>
>> invars1m : enter jdtset=     0
>> ingeo : takes atomic coordinates from input array xred
>> symspgr : the symmetry operation no.   1 is the identity
>> symspgr : the symmetry operation no.   2 is an inversion
>> symaxes : the symmetry operation no.   3 is a 2-axis
>> symplanes : the symmetry operation no.   4 is a mirror plane
>> symaxes : the symmetry operation no.   5 is a 2-axis
>> symplanes : the symmetry operation no.   6 is a mirror plane
>> symaxes : the symmetry operation no.   7 is a 2-axis
>> symplanes : the symmetry operation no.   8 is a mirror plane
>> symplanes : the symmetry operation no.   9 is a mirror plane
>> symaxes : the symmetry operation no.  10 is a 2-axis
>> symspgr : the symmetry operation no.  11 is a -4 axis
>> symaxes : the symmetry operation no.  12 is a 4-axis
>> symplanes : the symmetry operation no.  13 is a mirror plane
>> symaxes : the symmetry operation no.  14 is a 2-axis
>> symspgr : the symmetry operation no.  15 is a -4 axis
>> symaxes : the symmetry operation no.  16 is a 4-axis
>> symaxes : the symmetry operation no.  17 is a 3-axis
>> symspgr : the symmetry operation no.  18 is a -3 axis
>> symaxes : the symmetry operation no.  19 is a 3-axis
>> symspgr : the symmetry operation no.  20 is a -3 axis
>> symaxes : the symmetry operation no.  21 is a 3-axis
>> symspgr : the symmetry operation no.  22 is a -3 axis
>> symaxes : the symmetry operation no.  23 is a 3-axis
>> symspgr : the symmetry operation no.  24 is a -3 axis
>> symplanes : the symmetry operation no.  25 is a mirror plane
>> symaxes : the symmetry operation no.  26 is a 2-axis
>> symspgr : the symmetry operation no.  27 is a -4 axis
>> symaxes : the symmetry operation no.  28 is a 4-axis
>> symspgr : the symmetry operation no.  29 is a -4 axis
>> symaxes : the symmetry operation no.  30 is a 4-axis
>> symplanes : the symmetry operation no.  31 is a mirror plane
>> symaxes : the symmetry operation no.  32 is a 2-axis
>> symaxes : the symmetry operation no.  33 is a 3-axis
>> symspgr : the symmetry operation no.  34 is a -3 axis
>> symaxes : the symmetry operation no.  35 is a 3-axis
>> symspgr : the symmetry operation no.  36 is a -3 axis
>> symaxes : the symmetry operation no.  37 is a 3-axis
>> symspgr : the symmetry operation no.  38 is a -3 axis
>> symaxes : the symmetry operation no.  39 is a 3-axis
>> symspgr : the symmetry operation no.  40 is a -3 axis
>> symplanes : the symmetry operation no.  41 is a mirror plane
>> symaxes : the symmetry operation no.  42 is a 2-axis
>> symplanes : the symmetry operation no.  43 is a mirror plane
>> symaxes : the symmetry operation no.  44 is a 2-axis
>> symspgr : the symmetry operation no.  45 is a -4 axis
>> symaxes : the symmetry operation no.  46 is a 4-axis
>> symspgr : the symmetry operation no.  47 is a -4 axis
>> symaxes : the symmetry operation no.  48 is a 4-axis
>> symspgr : the symmetry operation no.  49 is a pure translation
>> symspgr : the symmetry operation no.  50 is an inversion
>> symaxes : the symmetry operation no.  51 is a 2_1-axis
>> symplanes : the symmetry operation no.  52 is an a,b, or c plane
>> symaxes : the symmetry operation no.  53 is a 2_1-axis
>> symplanes : the symmetry operation no.  54 is an a,b, or c plane
>> symaxes : the symmetry operation no.  55 is a 2-axis
>> symplanes : the symmetry operation no.  56 is an n plane
>> symplanes : the symmetry operation no.  57 is a g plane
>> symaxes : the symmetry operation no.  58 is a 2_1-axis
>> symspgr : the symmetry operation no.  59 is a -4 axis
>> symaxes : the symmetry operation no.  60 is a 4_2-axis
>> symplanes : the symmetry operation no.  61 is a g plane
>> symaxes : the symmetry operation no.  62 is a 2_1-axis
>> symspgr : the symmetry operation no.  63 is a -4 axis
>> symaxes : the symmetry operation no.  64 is a 4_2-axis
>> symaxes : the symmetry operation no.  65 is a 3, 3_1 or 3_2 axis
>> symspgr : the symmetry operation no.  66 is a -3 axis
>> symaxes : the symmetry operation no.  67 is a 3-axis
>> symspgr : the symmetry operation no.  68 is a -3 axis
>> symaxes : the symmetry operation no.  69 is a 3, 3_1 or 3_2 axis
>> symspgr : the symmetry operation no.  70 is a -3 axis
>> symaxes : the symmetry operation no.  71 is a 3-axis
>> symspgr : the symmetry operation no.  72 is a -3 axis
>> symplanes : the symmetry operation no.  73 is a g plane
>> symaxes : the symmetry operation no.  74 is a 2-axis
>> symspgr : the symmetry operation no.  75 is a -4 axis
>> symaxes : the symmetry operation no.  76 is a 4-axis
>> symspgr : the symmetry operation no.  77 is a -4 axis
>> symaxes : the symmetry operation no.  78 is a 4-axis
>> symplanes : the symmetry operation no.  79 is a mirror plane
>> symaxes : the symmetry operation no.  80 is a 2-axis
>> symaxes : the symmetry operation no.  81 is a 3, 3_1 or 3_2 axis
>> symspgr : the symmetry operation no.  82 is a -3 axis
>> symaxes : the symmetry operation no.  83 is a 3, 3_1 or 3_2 axis
>> symspgr : the symmetry operation no.  84 is a -3 axis
>> symaxes : the symmetry operation no.  85 is a 3-axis
>> symspgr : the symmetry operation no.  86 is a -3 axis
>> symaxes : the symmetry operation no.  87 is a 3-axis
>> symspgr : the symmetry operation no.  88 is a -3 axis
>> symplanes : the symmetry operation no.  89 is a g plane
>> symaxes : the symmetry operation no.  90 is a 2_1-axis
>> symplanes : the symmetry operation no.  91 is a g plane
>> symaxes : the symmetry operation no.  92 is a 2_1-axis
>> symspgr : the symmetry operation no.  93 is a -4 axis
>> symaxes : the symmetry operation no.  94 is a 4_2-axis
>> symspgr : the symmetry operation no.  95 is a -4 axis
>> symaxes : the symmetry operation no.  96 is a 4_2-axis
>> symspgr : the symmetry operation no.  97 is a pure translation
>> symspgr : the symmetry operation no.  98 is an inversion
>> symaxes : the symmetry operation no.  99 is a 2-axis
>> symplanes : the symmetry operation no. 100 is an n plane
>> symaxes : the symmetry operation no. 101 is a 2_1-axis
>> symplanes : the symmetry operation no. 102 is an a,b, or c plane
>> symaxes : the symmetry operation no. 103 is a 2_1-axis
>> symplanes : the symmetry operation no. 104 is an a,b, or c plane
>> symplanes : the symmetry operation no. 105 is a g plane
>> symaxes : the symmetry operation no. 106 is a 2_1-axis
>> symspgr : the symmetry operation no. 107 is a -4 axis
>> symaxes : the symmetry operation no. 108 is a 4_2-axis
>> symplanes : the symmetry operation no. 109 is a g plane
>> symaxes : the symmetry operation no. 110 is a 2_1-axis
>> symspgr : the symmetry operation no. 111 is a -4 axis
>> symaxes : the symmetry operation no. 112 is a 4_2-axis
>> symaxes : the symmetry operation no. 113 is a 3, 3_1 or 3_2 axis
>> symspgr : the symmetry operation no. 114 is a -3 axis
>> symaxes : the symmetry operation no. 115 is a 3-axis
>> symspgr : the symmetry operation no. 116 is a -3 axis
>> symaxes : the symmetry operation no. 117 is a 3-axis
>> symspgr : the symmetry operation no. 118 is a -3 axis
>> symaxes : the symmetry operation no. 119 is a 3, 3_1 or 3_2 axis
>> symspgr : the symmetry operation no. 120 is a -3 axis
>> symplanes : the symmetry operation no. 121 is a g plane
>> symaxes : the symmetry operation no. 122 is a 2_1-axis
>> symspgr : the symmetry operation no. 123 is a -4 axis
>> symaxes : the symmetry operation no. 124 is a 4_2-axis
>> symspgr : the symmetry operation no. 125 is a -4 axis
>> symaxes : the symmetry operation no. 126 is a 4_2-axis
>> symplanes : the symmetry operation no. 127 is a g plane
>> symaxes : the symmetry operation no. 128 is a 2_1-axis
>> symaxes : the symmetry operation no. 129 is a 3, 3_1 or 3_2 axis
>> symspgr : the symmetry operation no. 130 is a -3 axis
>> symaxes : the symmetry operation no. 131 is a 3-axis
>> symspgr : the symmetry operation no. 132 is a -3 axis
>> symaxes : the symmetry operation no. 133 is a 3, 3_1 or 3_2 axis
>> symspgr : the symmetry operation no. 134 is a -3 axis
>> symaxes : the symmetry operation no. 135 is a 3-axis
>> symspgr : the symmetry operation no. 136 is a -3 axis
>> symplanes : the symmetry operation no. 137 is a g plane
>> symaxes : the symmetry operation no. 138 is a 2-axis
>> symplanes : the symmetry operation no. 139 is a mirror plane
>> symaxes : the symmetry operation no. 140 is a 2-axis
>> symspgr : the symmetry operation no. 141 is a -4 axis
>> symaxes : the symmetry operation no. 142 is a 4-axis
>> symspgr : the symmetry operation no. 143 is a -4 axis
>> symaxes : the symmetry operation no. 144 is a 4-axis
>> symspgr : the symmetry operation no. 145 is a pure translation
>> symspgr : the symmetry operation no. 146 is an inversion
>> symaxes : the symmetry operation no. 147 is a 2_1-axis
>> symplanes : the symmetry operation no. 148 is an a,b, or c plane
>> symaxes : the symmetry operation no. 149 is a 2-axis
>> symplanes : the symmetry operation no. 150 is an n plane
>> symaxes : the symmetry operation no. 151 is a 2_1-axis
>> symplanes : the symmetry operation no. 152 is an a,b, or c plane
>> symplanes : the symmetry operation no. 153 is a g plane
>> symaxes : the symmetry operation no. 154 is a 2-axis
>> symspgr : the symmetry operation no. 155 is a -4 axis
>> symaxes : the symmetry operation no. 156 is a 4-axis
>> symplanes : the symmetry operation no. 157 is a mirror plane
>> symaxes : the symmetry operation no. 158 is a 2-axis
>> symspgr : the symmetry operation no. 159 is a -4 axis
>> symaxes : the symmetry operation no. 160 is a 4-axis
>> symaxes : the symmetry operation no. 161 is a 3, 3_1 or 3_2 axis
>> symspgr : the symmetry operation no. 162 is a -3 axis
>> symaxes : the symmetry operation no. 163 is a 3, 3_1 or 3_2 axis
>> symspgr : the symmetry operation no. 164 is a -3 axis
>> symaxes : the symmetry operation no. 165 is a 3-axis
>> symspgr : the symmetry operation no. 166 is a -3 axis
>> symaxes : the symmetry operation no. 167 is a 3-axis
>> symspgr : the symmetry operation no. 168 is a -3 axis
>> symplanes : the symmetry operation no. 169 is a g plane
>> symaxes : the symmetry operation no. 170 is a 2_1-axis
>> symspgr : the symmetry operation no. 171 is a -4 axis
>> symaxes : the symmetry operation no. 172 is a 4_2-axis
>> symspgr : the symmetry operation no. 173 is a -4 axis
>> symaxes : the symmetry operation no. 174 is a 4_2-axis
>> symplanes : the symmetry operation no. 175 is a g plane
>> symaxes : the symmetry operation no. 176 is a 2_1-axis
>> symaxes : the symmetry operation no. 177 is a 3, 3_1 or 3_2 axis
>> symspgr : the symmetry operation no. 178 is a -3 axis
>> symaxes : the symmetry operation no. 179 is a 3-axis
>> symspgr : the symmetry operation no. 180 is a -3 axis
>> symaxes : the symmetry operation no. 181 is a 3-axis
>> symspgr : the symmetry operation no. 182 is a -3 axis
>> symaxes : the symmetry operation no. 183 is a 3, 3_1 or 3_2 axis
>> symspgr : the symmetry operation no. 184 is a -3 axis
>> symplanes : the symmetry operation no. 185 is a g plane
>> symaxes : the symmetry operation no. 186 is a 2_1-axis
>> symplanes : the symmetry operation no. 187 is a g plane
>> symaxes : the symmetry operation no. 188 is a 2_1-axis
>> symspgr : the symmetry operation no. 189 is a -4 axis
>> symaxes : the symmetry operation no. 190 is a 4_2-axis
>> symspgr : the symmetry operation no. 191 is a -4 axis
>> symaxes : the symmetry operation no. 192 is a 4_2-axis
>> symspgr : spgroup= 225  Fm -3 m   (=Oh^5)
>> getkgrid : length of smallest supercell vector (bohr)=    8.000000E+01
>>        Simple Lattice Grid
>> symkpt : found identity, with number  1
>> invars1: mkmem  undefined in the input file. Use default mkmem  = nkpt
>> invars1: With nkpt_me=   60 and mkmem  =    60, ground state wf handled
>> in
>> core.
>> invars1: mkqmem undefined in the input file. Use default mkqmem = nkpt
>> invars1: With nkpt_me=   60 and mkqmem =    60, ground state wf handled
>> in
>> core.
>> invars1: mk1mem undefined in the input file. Use default mk1mem = nkpt
>> invars1: With nkpt_me=   60 and mk1mem =    60, ground state wf handled
>> in
>> core.
>>
>> Symmetries : space group Fm -3 m (#225); Bravais cF (face-center cubic)
>> getkgrid : length of smallest supercell vector (bohr)=    8.000000E+01
>>        Simple Lattice Grid
>> symkpt : found identity, with number  1
>>
>> inkpts : istwfk preprocessed, gives following first values (max. 6): 1 1
>> 1
>> 1 1 1
>> chkneu : initialized the occupation numbers for occopt=    7
>>     spin-unpolarized case :
>>   2.00  2.00  0.00  0.00
>>   distrb2: enter
>>   mpi_enreg%parareel=           0
>>   mpi_enreg%paralbd=           0
>>   mpi_enreg%paral_compil_respfn=           0
>>   distrb2: exit
>> npfft and npband           2           1
>> For input ecut=  3.000000E+01 best grid ngfft=      36      36      36
>>        max ecut=  3.197752E+01
>> getng: value of mgfft=      36 and nfft=       23328
>> getng: values of ngfft(4),ngfft(5),ngfft(6)      37      37      36
>> getmpw: optimal value of mpw=     988
>>
>> getdim_nloc : deduce lmnmax  =  14, lnmax  =   6,
>>                       lmnmaxso=  25, lnmaxso=   9.
>> memory : analysis of memory needs
>>
>> ================================================================================
>> Values of the parameters that define the memory need of the present run
>>    intxc =         0  ionmov =         0    iscf =         5     ixc
>> =         1
>>   lmnmax =         6   lnmax =         6   mband =         4  mffmem
>> =         1
>> P  mgfft =        36   mkmem =        60 mpssoang=         3     mpw
>> =       988
>>   mqgrid =      3001   natom =         1    nfft =     23328    nkpt
>> =        60
>>   nloalg =         4  nspden =         1 nspinor =         1  nsppol
>> =         1
>>     nsym =        48  n1xccc =         0  ntypat =         1  occopt
>> =         7
>>
>> ================================================================================
>> P This job should need less than                      11.987 Mbytes of
>> memory.
>>   Rough estimation (10% accuracy) of disk space for files :
>>   WF disk file :      7.238 Mbytes ; DEN or POT disk file :
>> 0.180Mbytes.
>>
>> ================================================================================
>>
>> Biggest array : cg(disk), with      3.6202 MBytes.
>> memana : allocated an array of      3.620 Mbytes, for testing purposes.
>> memana : allocated      11.987 Mbytes, for testing purposes.
>> The job will continue.
>> -outvars: echo values of preprocessed input variables --------
>>      acell    1.0000000000E+01  1.0000000000E+01  1.0000000000E+01 Bohr
>>        amu    2.07200000E+02
>>       ecut    3.00000000E+01 Hartree
>>       iscf         5
>>        kpt   -6.25000000E-02 -1.25000000E-01  0.00000000E+00
>>              -6.25000000E-02 -2.50000000E-01  0.00000000E+00
>>              -1.25000000E-01 -1.87500000E-01  0.00000000E+00
>>              -6.25000000E-02 -1.87500000E-01  6.25000000E-02
>>              -6.25000000E-02 -3.75000000E-01  0.00000000E+00
>>              -1.25000000E-01 -3.12500000E-01  0.00000000E+00
>>              -6.25000000E-02 -3.12500000E-01  6.25000000E-02
>>              -1.87500000E-01 -2.50000000E-01  0.00000000E+00
>>              -1.25000000E-01 -2.50000000E-01  6.25000000E-02
>>              -6.25000000E-02 -2.50000000E-01  1.25000000E-01
>>              -6.25000000E-02  5.00000000E-01  0.00000000E+00
>>              -1.25000000E-01 -4.37500000E-01  0.00000000E+00
>>              -6.25000000E-02 -4.37500000E-01  6.25000000E-02
>>              -1.87500000E-01 -3.75000000E-01  0.00000000E+00
>>              -1.25000000E-01 -3.75000000E-01  6.25000000E-02
>>              -6.25000000E-02 -3.75000000E-01  1.25000000E-01
>>              -2.50000000E-01 -3.12500000E-01  0.00000000E+00
>>              -1.87500000E-01 -3.12500000E-01  6.25000000E-02
>>              -1.25000000E-01 -3.12500000E-01  1.25000000E-01
>>              -6.25000000E-02 -3.12500000E-01  1.87500000E-01
>>              -6.25000000E-02  3.75000000E-01  0.00000000E+00
>>              -1.25000000E-01  4.37500000E-01  0.00000000E+00
>>              -1.87500000E-01  5.00000000E-01  0.00000000E+00
>>              -1.25000000E-01  5.00000000E-01  6.25000000E-02
>>              -2.50000000E-01 -4.37500000E-01  0.00000000E+00
>>              -1.87500000E-01 -4.37500000E-01  6.25000000E-02
>>              -1.25000000E-01 -4.37500000E-01  1.25000000E-01
>>              -6.25000000E-02 -4.37500000E-01  1.87500000E-01
>>              -3.12500000E-01 -3.75000000E-01  0.00000000E+00
>>              -2.50000000E-01 -3.75000000E-01  6.25000000E-02
>>              -1.87500000E-01 -3.75000000E-01  1.25000000E-01
>>              -1.25000000E-01 -3.75000000E-01  1.87500000E-01
>>              -6.25000000E-02 -3.75000000E-01  2.50000000E-01
>>              -6.25000000E-02  2.50000000E-01  0.00000000E+00
>>              -1.25000000E-01  3.12500000E-01  0.00000000E+00
>>              -1.87500000E-01  3.75000000E-01  0.00000000E+00
>>              -2.50000000E-01  4.37500000E-01  0.00000000E+00
>>              -3.12500000E-01  5.00000000E-01  0.00000000E+00
>>              -2.50000000E-01  5.00000000E-01  6.25000000E-02
>>              -1.87500000E-01  5.00000000E-01  1.25000000E-01
>>              -3.75000000E-01 -4.37500000E-01  0.00000000E+00
>>              -3.12500000E-01 -4.37500000E-01  6.25000000E-02
>>              -2.50000000E-01 -4.37500000E-01  1.25000000E-01
>>              -1.87500000E-01 -4.37500000E-01  1.87500000E-01
>>              -1.25000000E-01 -4.37500000E-01  2.50000000E-01
>>              -6.25000000E-02 -4.37500000E-01  3.12500000E-01
>>              -6.25000000E-02  1.25000000E-01  0.00000000E+00
>>              -1.25000000E-01  1.87500000E-01  0.00000000E+00
>>              -1.87500000E-01  2.50000000E-01  0.00000000E+00
>>              -2.50000000E-01  3.12500000E-01  0.00000000E+00
>>                        outvar1 : prtvol=0, do not print more k-points.
>>    kptrlen    8.00000000E+01
>>     kptopt         1
>>   kptrlatt    8 -8  8  -8  8  8  -8 -8  8
>> P    mkmem        60
>>      natom         1
>>      nband         4
>>      ngfft        36      36      36
>>       nkpt        60
>>      nstep         3
>>       nsym        48
>>     ntypat         1
>>        occ    2.000000  2.000000  0.000000  0.000000
>>               2.000000  2.000000  0.000000  0.000000
>>               2.000000  2.000000  0.000000  0.000000
>>               2.000000  2.000000  0.000000  0.000000
>>               2.000000  2.000000  0.000000  0.000000
>>               2.000000  2.000000  0.000000  0.000000
>>               2.000000  2.000000  0.000000  0.000000
>>               2.000000  2.000000  0.000000  0.000000
>>               2.000000  2.000000  0.000000  0.000000
>>               2.000000  2.000000  0.000000  0.000000
>>               2.000000  2.000000  0.000000  0.000000
>>               2.000000  2.000000  0.000000  0.000000
>>               2.000000  2.000000  0.000000  0.000000
>>               2.000000  2.000000  0.000000  0.000000
>>               2.000000  2.000000  0.000000  0.000000
>>               2.000000  2.000000  0.000000  0.000000
>>               2.000000  2.000000  0.000000  0.000000
>>               2.000000  2.000000  0.000000  0.000000
>>               2.000000  2.000000  0.000000  0.000000
>>               2.000000  2.000000  0.000000  0.000000
>>               2.000000  2.000000  0.000000  0.000000
>>               2.000000  2.000000  0.000000  0.000000
>>               2.000000  2.000000  0.000000  0.000000
>>               2.000000  2.000000  0.000000  0.000000
>>               2.000000  2.000000  0.000000  0.000000
>>               2.000000  2.000000  0.000000  0.000000
>>               2.000000  2.000000  0.000000  0.000000
>>               2.000000  2.000000  0.000000  0.000000
>>               2.000000  2.000000  0.000000  0.000000
>>               2.000000  2.000000  0.000000  0.000000
>>               2.000000  2.000000  0.000000  0.000000
>>               2.000000  2.000000  0.000000  0.000000
>>               2.000000  2.000000  0.000000  0.000000
>>               2.000000  2.000000  0.000000  0.000000
>>               2.000000  2.000000  0.000000  0.000000
>>               2.000000  2.000000  0.000000  0.000000
>>               2.000000  2.000000  0.000000  0.000000
>>               2.000000  2.000000  0.000000  0.000000
>>               2.000000  2.000000  0.000000  0.000000
>>               2.000000  2.000000  0.000000  0.000000
>>               2.000000  2.000000  0.000000  0.000000
>>               2.000000  2.000000  0.000000  0.000000
>>               2.000000  2.000000  0.000000  0.000000
>>               2.000000  2.000000  0.000000  0.000000
>>               2.000000  2.000000  0.000000  0.000000
>>               2.000000  2.000000  0.000000  0.000000
>>               2.000000  2.000000  0.000000  0.000000
>>               2.000000  2.000000  0.000000  0.000000
>>               2.000000  2.000000  0.000000  0.000000
>>               2.000000  2.000000  0.000000  0.000000
>>                 prtocc : prtvol=0, do not print more k-points.
>>     occopt         7
>>      rprim    0.0000000000E+00  5.0000000000E-01  5.0000000000E-01
>>               5.0000000000E-01  0.0000000000E+00  5.0000000000E-01
>>               5.0000000000E-01  5.0000000000E-01  0.0000000000E+00
>>     shiftk    5.00000000E-01  5.00000000E-01  5.00000000E-01
>>    spgroup       225
>>     symrel    1  0  0   0  1  0   0  0  1      -1  0  0   0 -1  0   0  0
>> -1
>>               0 -1  1   0 -1  0   1 -1  0       0  1 -1
>> 0  1  0  -1  1  0
>>              -1  0  0  -1  0  1  -1  1  0       1  0  0   1  0 -1   1
>> -1  0
>>               0  1 -1   1  0 -1   0  0 -1       0 -1  1  -1  0  1
>> 0  0  1
>>              -1  0  0  -1  1  0  -1  0  1       1  0  0   1 -1  0   1  0
>> -1
>>               0 -1  1   1 -1  0   0 -1  0       0  1 -1  -1  1  0
>> 0  1  0
>>               1  0  0   0  0  1   0  1  0      -1  0  0   0  0 -1   0
>> -1  0
>>               0  1 -1   0  0 -1   1  0 -1       0 -1  1
>> 0  0  1  -1  0  1
>>              -1  0  1  -1  1  0  -1  0  0       1  0 -1   1 -1  0
>> 1  0  0
>>               0 -1  0   1 -1  0   0 -1  1       0  1  0  -1  1  0   0  1
>> -1
>>               1  0 -1   0  0 -1   0  1 -1      -1  0  1   0  0  1   0
>> -1  1
>>               0  1  0   0  0  1   1  0  0       0 -1  0   0  0
>> -1  -1  0  0
>>               1  0 -1   0  1 -1   0  0 -1      -1  0  1   0 -1  1
>> 0  0  1
>>               0 -1  0   0 -1  1   1 -1  0       0  1  0   0  1
>> -1  -1  1  0
>>              -1  0  1  -1  0  0  -1  1  0       1  0 -1   1  0  0   1
>> -1  0
>>               0  1  0   1  0  0   0  0  1       0 -1  0  -1  0  0   0  0
>> -1
>>               0  0 -1   0  1 -1   1  0 -1       0  0  1   0
>> -1  1  -1  0  1
>>               1 -1  0   0 -1  1   0 -1  0      -1  1  0   0  1 -1
>> 0  1  0
>>               0  0  1   1  0  0   0  1  0       0  0 -1  -1  0  0   0
>> -1  0
>>              -1  1  0  -1  0  0  -1  0  1       1 -1  0   1  0  0   1  0
>> -1
>>               0  0  1   0  1  0   1  0  0       0  0 -1   0
>> -1  0  -1  0  0
>>               1 -1  0   0 -1  0   0 -1  1      -1  1  0   0  1  0   0  1
>> -1
>>               0  0 -1   1  0 -1   0  1 -1       0  0  1  -1  0  1   0
>> -1  1
>>              -1  1  0  -1  0  1  -1  0  0       1 -1  0   1  0 -1
>> 1  0  0
>>     tolvrs    1.00000000E-10
>>     tsmear    1.00000000E-02 Hartree
>>      typat    1
>>        wtk      0.01172    0.01172    0.01172    0.02344    0.01172
>> 0.01172
>>                 0.02344    0.01172    0.02344    0.02344    0.01172
>> 0.01172
>>                 0.02344    0.01172    0.02344    0.02344    0.01172
>> 0.02344
>>                 0.02344    0.02344    0.01172    0.01172    0.01172
>> 0.02344
>>                 0.01172    0.02344    0.02344    0.02344    0.01172
>> 0.02344
>>                 0.02344    0.02344    0.02344    0.01172    0.01172
>> 0.01172
>>                 0.01172    0.01172    0.02344    0.02344    0.01172
>> 0.02344
>>                 0.02344    0.02344    0.02344    0.02344    0.01172
>> 0.01172
>>                 0.01172    0.01172
>>                 outvar1 : prtvol=0, do not print more k-points.
>>      znucl     82.00000
>>
>>
>> ================================================================================
>>
>> chkinp: machine precision is   2.2204460492503131E-16
>>
>> chkinp: Checking input parameters for consistency.
>>
>> chkinp: WARNING -
>>   The output files provided (_WFK, _DEN, _POT ...) are not given
>>   for the whole real or reciprocical grid, but for a slide.
>>   Consequence : the restart and various utilities (aim ...) do not work.
>> -P-0000
>> -P-0000
>> ================================================================================
>> -P-0000 == DATASET  1
>> ==================================================================
>> -P-0000
>> dtsetcopy : copying area  algalch    the actual size (           1
>> ) of the index (           1 )  differs from its standard size (
>> 0 )
>> dtsetcopy : this could be a bug
>> dtsetcopy : copying area  kberry     the actual size (          20
>> ) of the index (           2 )  differs from its standard size (
>> 1 )
>> dtsetcopy : this could be a bug
>> dtsetcopy : copying area  nband      the actual size (          60
>> ) of the index (           1 )  differs from its standard size (
>> 1 )
>> dtsetcopy : this could be a bug
>> dtsetcopy : copying area  mixalch    the actual size (           1
>> ) of the index (           1 )  differs from its standard size (
>> 0 )
>> dtsetcopy : this could be a bug
>> dtsetcopy : copying area  mixalch    the actual size (           1
>> ) of the index (           2 )  differs from its standard size (
>> 0 )
>> dtsetcopy : this could be a bug
>> dtsetcopy : copying area  shiftk     the actual size (           8
>> ) of the index (           2 )  differs from its standard size (
>> 1 )
>> dtsetcopy : this could be a bug
>>
>> getdim_nloc : deduce lmnmax  =  14, lnmax  =   6,
>>                       lmnmaxso=  25, lnmaxso=   9.
>> npfft and npband           2           1
>> Unit cell volume ucvol=  2.5000000E+02 bohr^3
>> Angles (23,13,12)=  6.00000000E+01  6.00000000E+01  6.00000000E+01
>> degrees
>>
>> getcut: wavevector=  0.0000  0.0000  0.0000  ngfft=  36  36  36
>>          ecut(hartree)=     30.000   => boxcut(ratio)=   2.06487
>> - pspatm: opening atomic psp file    /home/rsaha/abinit-5.3.4
>> /tests/Psps_for_tests/HGH/82pb.4.hgh
>> Hartwigsen-Goedecker-Hutter psp for Pb,  from PRB58, 3641 (1998)
>>   82.00000   4.00000     10605                znucl, zion, pspdat
>>     3    1    2    0      2001   0.00000
>>       pspcod,pspxc,lmax,lloc,mmax,r2well
>> rloc=   0.6175000
>> cc1 =   0.7531430; cc2 =   0.0000000; cc3 =   0.0000000; cc4 =
>> 0.0000000
>> rrs =   0.7052590; h11s=   1.9799270; h22s=  -0.1649600; h33s=
>> -0.8060600
>> rrp =   0.8466410; h11p=   0.8644200; h22p=  -0.5409690; h33p=
>> 0.0000000
>>                     k11p=   0.2077110; k22p=   0.0129480; k33p=
>> 0.0000000
>> rrd =   0.9719390; h11d=   0.3749670; h22d=   0.0000000; h33d=
>> 0.0000000
>>                     k11d=   0.0292560; k22d=   0.0000000; k33d=
>> 0.0000000
>> -  Local part computed in reciprocal space.
>>
>> pspatm : COMMENT -
>>   the projectors are not normalized,
>>   so that the KB energies are not consistent with
>>   definition in PRB44, 8503 (1991).
>>   However, this does not influence the results obtained hereafter.
>> pspatm: epsatm=   12.37618897
>>          --- l  ekb(1:nproj) -->
>>              0   -1.367110    0.141978    2.479722
>>              1   -1.780211    2.777773
>>              2    4.356433
>> pspatm: atomic psp has been read  and splines computed
>>
>>    4.95047559E+01                                ecore*ucvol(ha*bohr**3)
>> mpi_enreg%paral_level           2
>> mpi_enreg%num_group_fft           1
>> before sum, npwtot         976
>> after  sum, npwtot        1973
>> -P-0000  wfconv:     4 bands initialized randomly with npw=   976, for
>> ikpt=     1
>> mpi_enreg%paral_level           2
>> mpi_enreg%num_group_fft           2
>> before sum, npwtot         973
>> after  sum, npwtot        1961
>> -P-0000  wfconv:     4 bands initialized randomly with npw=   973, for
>> ikpt=     2
>> mpi_enreg%paral_level           2
>> mpi_enreg%num_group_fft           3
>> before sum, npwtot         975
>> after  sum, npwtot        1970
>> -P-0000  wfconv:     4 bands initialized randomly with npw=   975, for
>> ikpt=     3
>> mpi_enreg%paral_level           2
>> mpi_enreg%num_group_fft           4
>> before sum, npwtot         970
>> after  sum, npwtot        1962
>> -P-0000  wfconv:     4 bands initialized randomly with npw=   970, for
>> ikpt=     4
>> mpi_enreg%paral_level           2
>> mpi_enreg%num_group_fft           5
>> before sum, npwtot         978
>> after  sum, npwtot        1959
>> -P-0000  wfconv:     4 bands initialized randomly with npw=   978, for
>> ikpt=     5
>> mpi_enreg%paral_level           2
>> mpi_enreg%num_group_fft           6
>> before sum, npwtot         973
>> after  sum, npwtot        1960
>> -P-0000  wfconv:     4 bands initialized randomly with npw=   973, for
>> ikpt=     6
>> mpi_enreg%paral_level           2
>> mpi_enreg%num_group_fft           7
>> before sum, npwtot         977
>> after  sum, npwtot        1965
>> -P-0000  wfconv:     4 bands initialized randomly with npw=   977, for
>> ikpt=     7
>> mpi_enreg%paral_level           2
>> mpi_enreg%num_group_fft           8
>> before sum, npwtot         978
>> after  sum, npwtot        1973
>> -P-0000  wfconv:     4 bands initialized randomly with npw=   978, for
>> ikpt=     8
>> mpi_enreg%paral_level           2
>> mpi_enreg%num_group_fft           9
>> before sum, npwtot         973
>> after  sum, npwtot        1966
>> -P-0000  wfconv:     4 bands initialized randomly with npw=   973, for
>> ikpt=     9
>> mpi_enreg%paral_level           2
>> mpi_enreg%num_group_fft          10
>> before sum, npwtot         976
>> after  sum, npwtot        1963
>> -P-0000  wfconv:     4 bands initialized randomly with npw=   976, for
>> ikpt=    10
>> mpi_enreg%paral_level           2
>> mpi_enreg%num_group_fft          11
>> before sum, npwtot         979
>> after  sum, npwtot        1961
>> -P-0000  wfconv:     4 bands initialized randomly with npw=   979, for
>> ikpt=    11
>> mpi_enreg%paral_level           2
>> mpi_enreg%num_group_fft          12
>> before sum, npwtot         976
>> after  sum, npwtot        1956
>> -P-0000  wfconv:     4 bands initialized randomly with npw=   976, for
>> ikpt=    12
>> mpi_enreg%paral_level           2
>> mpi_enreg%num_group_fft          13
>> before sum, npwtot         977
>> after  sum, npwtot        1959
>> -P-0000  wfconv:     4 bands initialized randomly with npw=   977, for
>> ikpt=    13
>> mpi_enreg%paral_level           2
>> mpi_enreg%num_group_fft          14
>> before sum, npwtot         980
>> after  sum, npwtot        1970
>> -P-0000  wfconv:     4 bands initialized randomly with npw=   980, for
>> ikpt=    14
>> mpi_enreg%paral_level           2
>> mpi_enreg%num_group_fft          15
>> before sum, npwtot         978
>> after  sum, npwtot        1964
>> -P-0000  wfconv:     4 bands initialized randomly with npw=   978, for
>> ikpt=    15
>> mpi_enreg%paral_level           2
>> mpi_enreg%num_group_fft          16
>> before sum, npwtot         977
>> after  sum, npwtot        1959
>> -P-0000  wfconv:     4 bands initialized randomly with npw=   977, for
>> ikpt=    16
>> mpi_enreg%paral_level           2
>> mpi_enreg%num_group_fft          17
>> before sum, npwtot         985
>> after  sum, npwtot        1977
>> -P-0000  wfconv:     4 bands initialized randomly with npw=   985, for
>> ikpt=    17
>> mpi_enreg%paral_level           2
>> mpi_enreg%num_group_fft          18
>> before sum, npwtot         976
>> after  sum, npwtot        1968
>> -P-0000  wfconv:     4 bands initialized randomly with npw=   976, for
>> ikpt=    18
>> mpi_enreg%paral_level           2
>> mpi_enreg%num_group_fft          19
>> before sum, npwtot         974
>> after  sum, npwtot        1959
>> -P-0000  wfconv:     4 bands initialized randomly with npw=   974, for
>> ikpt=    19
>> mpi_enreg%paral_level           2
>> mpi_enreg%num_group_fft          20
>> before sum, npwtot         976
>> after  sum, npwtot        1962
>> -P-0000  wfconv:     4 bands initialized randomly with npw=   976, for
>> ikpt=    20
>> mpi_enreg%paral_level           2
>> mpi_enreg%num_group_fft          21
>> before sum, npwtot         984
>> after  sum, npwtot        1964
>> -P-0000  wfconv:     4 bands initialized randomly with npw=   984, for
>> ikpt=    21
>> mpi_enreg%paral_level           2
>> mpi_enreg%num_group_fft          22
>> before sum, npwtot         984
>> after  sum, npwtot        1971
>> -P-0000  wfconv:     4 bands initialized randomly with npw=   984, for
>> ikpt=    22
>> mpi_enreg%paral_level           2
>> mpi_enreg%num_group_fft          23
>> before sum, npwtot         980
>> after  sum, npwtot        1960
>> -P-0000  wfconv:     4 bands initialized randomly with npw=   980, for
>> ikpt=    23
>> mpi_enreg%paral_level           2
>> mpi_enreg%num_group_fft          24
>> before sum, npwtot         982
>> after  sum, npwtot        1963
>> -P-0000  wfconv:     4 bands initialized randomly with npw=   982, for
>> ikpt=    24
>> mpi_enreg%paral_level           2
>> mpi_enreg%num_group_fft          25
>> before sum, npwtot         978
>> after  sum, npwtot        1960
>> -P-0000  wfconv:     4 bands initialized randomly with npw=   978, for
>> ikpt=    25
>> mpi_enreg%paral_level           2
>> mpi_enreg%num_group_fft          26
>> before sum, npwtot         979
>> after  sum, npwtot        1961
>> -P-0000  wfconv:     4 bands initialized randomly with npw=   979, for
>> ikpt=    26
>> mpi_enreg%paral_level           2
>> mpi_enreg%num_group_fft          27
>> before sum, npwtot         979
>> after  sum, npwtot        1962
>> -P-0000  wfconv:     4 bands initialized randomly with npw=   979, for
>> ikpt=    27
>> mpi_enreg%paral_level           2
>> mpi_enreg%num_group_fft          28
>> before sum, npwtot         978
>> after  sum, npwtot        1965
>> -P-0000  wfconv:     4 bands initialized randomly with npw=   978, for
>> ikpt=    28
>> mpi_enreg%paral_level           2
>> mpi_enreg%num_group_fft          29
>> before sum, npwtot         986
>> after  sum, npwtot        1968
>> -P-0000  wfconv:     4 bands initialized randomly with npw=   986, for
>> ikpt=    29
>> mpi_enreg%paral_level           2
>> mpi_enreg%num_group_fft          30
>> before sum, npwtot         978
>> after  sum, npwtot        1959
>> -P-0000  wfconv:     4 bands initialized randomly with npw=   978, for
>> ikpt=    30
>> mpi_enreg%paral_level           2
>> mpi_enreg%num_group_fft          31
>> before sum, npwtot         976
>> after  sum, npwtot        1960
>> -P-0000  wfconv:     4 bands initialized randomly with npw=   976, for
>> ikpt=    31
>> mpi_enreg%paral_level           2
>> mpi_enreg%num_group_fft          32
>> before sum, npwtot         975
>> after  sum, npwtot        1963
>> -P-0000  wfconv:     4 bands initialized randomly with npw=   975, for
>> ikpt=    32
>> mpi_enreg%paral_level           2
>> mpi_enreg%num_group_fft          33
>> before sum, npwtot         976
>> after  sum, npwtot        1960
>> -P-0000  wfconv:     4 bands initialized randomly with npw=   976, for
>> ikpt=    33
>> mpi_enreg%paral_level           2
>> mpi_enreg%num_group_fft          34
>> before sum, npwtot         972
>> after  sum, npwtot        1961
>> -P-0000  wfconv:     4 bands initialized randomly with npw=   972, for
>> ikpt=    34
>> mpi_enreg%paral_level           2
>> mpi_enreg%num_group_fft          35
>> before sum, npwtot         976
>> after  sum, npwtot        1962
>> -P-0000  wfconv:     4 bands initialized randomly with npw=   976, for
>> ikpt=    35
>> mpi_enreg%paral_level           2
>> mpi_enreg%num_group_fft          36
>> before sum, npwtot         984
>> after  sum, npwtot        1974
>> -P-0000  wfconv:     4 bands initialized randomly with npw=   984, for
>> ikpt=    36
>> mpi_enreg%paral_level           2
>> mpi_enreg%num_group_fft          37
>> before sum, npwtot         976
>> after  sum, npwtot        1959
>> -P-0000  wfconv:     4 bands initialized randomly with npw=   976, for
>> ikpt=    37
>> mpi_enreg%paral_level           2
>> mpi_enreg%num_group_fft          38
>> before sum, npwtot         978
>> after  sum, npwtot        1963
>> -P-0000  wfconv:     4 bands initialized randomly with npw=   978, for
>> ikpt=    38
>> mpi_enreg%paral_level           2
>> mpi_enreg%num_group_fft          39
>> before sum, npwtot         978
>> after  sum, npwtot        1964
>> -P-0000  wfconv:     4 bands initialized randomly with npw=   978, for
>> ikpt=    39
>> mpi_enreg%paral_level           2
>> mpi_enreg%num_group_fft          40
>> before sum, npwtot         978
>> after  sum, npwtot        1958
>> -P-0000  wfconv:     4 bands initialized randomly with npw=   978, for
>> ikpt=    40
>> mpi_enreg%paral_level           2
>> mpi_enreg%num_group_fft          41
>> before sum, npwtot         988
>> after  sum, npwtot        1977
>> -P-0000  wfconv:     4 bands initialized randomly with npw=   988, for
>> ikpt=    41
>> mpi_enreg%paral_level           2
>> mpi_enreg%num_group_fft          42
>> before sum, npwtot         986
>> after  sum, npwtot        1969
>> -P-0000  wfconv:     4 bands initialized randomly with npw=   986, for
>> ikpt=    42
>> mpi_enreg%paral_level           2
>> mpi_enreg%num_group_fft          43
>> before sum, npwtot         983
>> after  sum, npwtot        1962
>> -P-0000  wfconv:     4 bands initialized randomly with npw=   983, for
>> ikpt=    43
>> mpi_enreg%paral_level           2
>> mpi_enreg%num_group_fft          44
>> before sum, npwtot         975
>> after  sum, npwtot        1955
>> -P-0000  wfconv:     4 bands initialized randomly with npw=   975, for
>> ikpt=    44
>> mpi_enreg%paral_level           2
>> mpi_enreg%num_group_fft          45
>> before sum, npwtot         974
>> after  sum, npwtot        1951
>> -P-0000  wfconv:     4 bands initialized randomly with npw=   974, for
>> ikpt=    45
>> mpi_enreg%paral_level           2
>> mpi_enreg%num_group_fft          46
>> before sum, npwtot         972
>> after  sum, npwtot        1948
>> -P-0000  wfconv:     4 bands initialized randomly with npw=   972, for
>> ikpt=    46
>> mpi_enreg%paral_level           2
>> mpi_enreg%num_group_fft          47
>> before sum, npwtot         970
>> after  sum, npwtot        1963
>> -P-0000  wfconv:     4 bands initialized randomly with npw=   970, for
>> ikpt=    47
>> mpi_enreg%paral_level           2
>> mpi_enreg%num_group_fft          48
>> before sum, npwtot         972
>> after  sum, npwtot        1960
>> -P-0000  wfconv:     4 bands initialized randomly with npw=   972, for
>> ikpt=    48
>> mpi_enreg%paral_level           2
>> mpi_enreg%num_group_fft          49
>> before sum, npwtot         975
>> after  sum, npwtot        1959
>> -P-0000  wfconv:     4 bands initialized randomly with npw=   975, for
>> ikpt=    49
>> mpi_enreg%paral_level           2
>> mpi_enreg%num_group_fft          50
>> before sum, npwtot         976
>> after  sum, npwtot        1957
>> -P-0000  wfconv:     4 bands initialized randomly with npw=   976, for
>> ikpt=    50
>> mpi_enreg%paral_level           2
>> mpi_enreg%num_group_fft          51
>> before sum, npwtot         974
>> after  sum, npwtot        1961
>> mpi_enreg%paral_level           2
>> mpi_enreg%num_group_fft          52
>> before sum, npwtot         977
>> after  sum, npwtot        1962
>> mpi_enreg%paral_level           2
>> mpi_enreg%num_group_fft          53
>> before sum, npwtot         986
>> after  sum, npwtot        1975
>> mpi_enreg%paral_level           2
>> mpi_enreg%num_group_fft          54
>> before sum, npwtot         983
>> after  sum, npwtot        1971
>> mpi_enreg%paral_level           2
>> mpi_enreg%num_group_fft          55
>> before sum, npwtot         977
>> after  sum, npwtot        1954
>> mpi_enreg%paral_level           2
>> mpi_enreg%num_group_fft          56
>> before sum, npwtot         974
>> after  sum, npwtot        1951
>> mpi_enreg%paral_level           2
>> mpi_enreg%num_group_fft          57
>> before sum, npwtot         964
>> after  sum, npwtot        1947
>> mpi_enreg%paral_level           2
>> mpi_enreg%num_group_fft          58
>> before sum, npwtot         968
>> after  sum, npwtot        1958
>> mpi_enreg%paral_level           2
>> mpi_enreg%num_group_fft          59
>> before sum, npwtot         966
>> after  sum, npwtot        1967
>> mpi_enreg%paral_level           2
>> mpi_enreg%num_group_fft          60
>> before sum, npwtot         968
>> after  sum, npwtot        1949
>>
>> setup2: Arith. and geom. avg. npw (full set) are     977.246     977.237
>> symatm: atom number    1 is reached starting at atom
>>    1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
>> 1
>>    1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
>> 1
>> initro : for itypat=  1, take decay length=      1.2500,
>> initro : indeed, coreel=     78.0000, nval=  4 and densty=  0.0000E+00.
>> forrtl: severe (174): SIGSEGV, segmentation fault occurred
>> Image              PC                Routine            Line
>> Source
>> libc.so.6          0000002A95CE1F20  Unknown
>> Unknown  Unknown
>> libc.so.6          0000002A95CE2367  Unknown
>> Unknown  Unknown
>> abinip             0000000000E7B1D7  Unknown
>> Unknown  Unknown
>> abinip             0000000000E7B140  Unknown
>> Unknown  Unknown
>> abinip             0000000000B85871  Unknown
>> Unknown  Unknown
>> abinip             00000000007EF858  Unknown
>> Unknown  Unknown
>> abinip             000000000042A1EE  Unknown
>> Unknown  Unknown
>> abinip             00000000004141CC  Unknown
>> Unknown  Unknown
>> abinip             000000000040B411  Unknown
>> Unknown  Unknown
>> abinip             0000000000405A7A  Unknown
>> Unknown  Unknown
>> libc.so.6          0000002A95C95E5D  Unknown
>> Unknown  Unknown
>> abinip             00000000004059AA  Unknown
>> Unknown  Unknown
>>
>> I would really appreciate any help.
>>
>> Thanks,
>>
>> Rajdeep Saha.
>>
>
>
>
> --
> Pierre-Matthieu Anglade
>


-- 
Rajdeep Saha
Department of Physics & Astronomy
University of  Rochester
Hutchison Hall 428
Phone:(585)273-5687(office)
       (585)317-1578(mobile)
email:rsaha@pas.rochester.edu

So long as men praise you, you can only be sure that
you are not yet on your own true path but on someone else's.
-- Nietzsche