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[hansen.torben@nims.go.jp]

I'm trying to relax a c60 molecule but receive the following error just when 
starting the second Broyden Step. What I'm I doing wrong?

 KCHF141R argument 0.0000000000000000E+000 for dlog/dlog10 is 0 or less.
 0x000000010000982c  hf_err+0x5bc          
 0x00000001000a71f0  ppc_err+0xa8          
 0x00000001000a7390  ._hf_dlog+0x168          
 0x000000010050db44  findmin+0x43c          
 0x0000000100627620  brdene+0x624          
 0x0000000100621f48  brdmin+0x5fcc          
 0x0000000100440fd4  gstate+0x10708          
 0x00000001001a1bb0  driver+0x159fc          
 0x000000010000345c  abinit+0x2fb4          
 0x00000001000002d4  __start+0x94          
ERROR: 0032-184 MPI was not finalized  in routine unknown, task 0

I'm using the following input file with the 6c.pspnc pseudopotentials

ionmov  3
ntime   50
tolmxf  5.0d-4 
acell 17 17 17
ntypat 1
znucl 6
natom 60
typat 60*1
xcart
        1.2872426793025e+01 1.3342657151213e+01 9.8228082936974e+00
        1.5012775572828e+01 9.8795000777130e+00 8.5000000000000e+00
        1.2872426793025e+01 1.3342657151213e+01 7.1771917063026e+00
        1.4195235086723e+01 1.1202308371410e+01 1.0640348779803e+01
        1.4195235086723e+01 1.1202308371410e+01 6.3596512201974e+00
        1.0640348779803e+01 1.4195235086723e+01 1.1202308371410e+01
        6.3596512201974e+00 1.4195235086723e+01 1.1202308371410e+01
        8.5000000000000e+00 1.5012775572828e+01 9.8795000777130e+00
        9.8228082936974e+00 1.2872426793025e+01 1.3342657151213e+01
        7.1771917063026e+00 1.2872426793025e+01 1.3342657151213e+01
        4.1275732069747e+00 1.3342657151213e+01 9.8228082936974e+00
        1.9872244271720e+00 9.8795000777130e+00 8.5000000000000e+00
        4.1275732069747e+00 1.3342657151213e+01 7.1771917063026e+00
        2.8047649132773e+00 1.1202308371410e+01 1.0640348779803e+01
        2.8047649132773e+00 1.1202308371410e+01 6.3596512201974e+00
        1.9872244271720e+00 7.1204999222870e+00 8.5000000000000e+00
        4.1275732069747e+00 3.6573428487870e+00 9.8228082936974e+00
        4.1275732069747e+00 3.6573428487870e+00 7.1771917063026e+00
        2.8047649132773e+00 5.7976916285896e+00 1.0640348779803e+01
        2.8047649132773e+00 5.7976916285896e+00 6.3596512201974e+00
        6.3596512201974e+00 2.8047649132773e+00 1.1202308371410e+01
        1.0640348779803e+01 2.8047649132773e+00 1.1202308371410e+01
        8.5000000000000e+00 1.9872244271720e+00 9.8795000777130e+00
        9.8228082936974e+00 4.1275732069747e+00 1.3342657151213e+01
        7.1771917063026e+00 4.1275732069747e+00 1.3342657151213e+01
        1.5012775572828e+01 7.1204999222870e+00 8.5000000000000e+00
        1.2872426793025e+01 3.6573428487870e+00 9.8228082936974e+00
        1.2872426793025e+01 3.6573428487870e+00 7.1771917063026e+00
        1.4195235086723e+01 5.7976916285896e+00 1.0640348779803e+01
        1.4195235086723e+01 5.7976916285896e+00 6.3596512201974e+00
        1.0640348779803e+01 1.4195235086723e+01 5.7976916285896e+00
        8.5000000000000e+00 1.5012775572828e+01 7.1204999222870e+00
        6.3596512201974e+00 1.4195235086723e+01 5.7976916285896e+00
        9.8228082936974e+00 1.2872426793025e+01 3.6573428487870e+00
        7.1771917063026e+00 1.2872426793025e+01 3.6573428487870e+00
        6.3596512201974e+00 2.8047649132773e+00 5.7976916285896e+00
        8.5000000000000e+00 1.9872244271720e+00 7.1204999222870e+00
        1.0640348779803e+01 2.8047649132773e+00 5.7976916285896e+00
        9.8228082936974e+00 4.1275732069747e+00 3.6573428487870e+00
        7.1771917063026e+00 4.1275732069747e+00 3.6573428487870e+00
        1.3342657151213e+01 9.8228082936974e+00 1.2872426793025e+01
        1.1202308371410e+01 1.0640348779803e+01 1.4195235086723e+01
        1.1202308371410e+01 6.3596512201974e+00 1.4195235086723e+01
        1.3342657151213e+01 7.1771917063026e+00 1.2872426793025e+01
        9.8795000777130e+00 8.5000000000000e+00 1.5012775572828e+01
        5.7976916285896e+00 1.0640348779803e+01 1.4195235086723e+01
        3.6573428487870e+00 9.8228082936974e+00 1.2872426793025e+01
        3.6573428487870e+00 7.1771917063026e+00 1.2872426793025e+01
        5.7976916285896e+00 6.3596512201974e+00 1.4195235086723e+01
        7.1204999222870e+00 8.5000000000000e+00 1.5012775572828e+01
        1.3342657151213e+01 9.8228082936974e+00 4.1275732069747e+00
        1.3342657151213e+01 7.1771917063026e+00 4.1275732069747e+00
        1.1202308371410e+01 1.0640348779803e+01 2.8047649132773e+00
        1.1202308371410e+01 6.3596512201974e+00 2.8047649132773e+00
        9.8795000777130e+00 8.5000000000000e+00 1.9872244271720e+00
        3.6573428487870e+00 9.8228082936974e+00 4.1275732069747e+00
        3.6573428487870e+00 7.1771917063026e+00 4.1275732069747e+00
        5.7976916285896e+00 1.0640348779803e+01 2.8047649132773e+00
        5.7976916285896e+00 6.3596512201974e+00 2.8047649132773e+00
        7.1204999222870e+00 8.5000000000000e+00 1.9872244271720e+00

ecut 10.0
nkpt 1
nstep 30
toldfe 1.0d-8
diemac 1.0
diemix 0.5


The program is compiled with the makefile_macros

# makefile_macro for Hitachi SR11000
# Machine type
MACHINE=sr8k
# Fortran optimized compilation
FC=mpif90_r  #parallel
#FC=f90  #serial
FFLAGS= -w -O4 -pvfunc=3 -rdma -pvec -parallel=3 -64 -nolimit -loopdiag\(cont)
 -pvdiag -pardiag=2 "-W0,'OPT(ROUGHPOW(1))'" "-W0,'FORM(FREE)'"
FFLAGS_LIBS= -w -O4 -pvec -pvfunc=3 -rdma -parallel=3 -64 -nolimit\(cont)
 -loopdiag -pvdiag -pardiag=2 "-W0,'OPT(ROUGHPOW(1))'" "-W0,'FORM(FIXED(80))'"
FLINK= -parallel -64 "-Wl,'-bloadmap:loadmap'"
AR_COMMAND= ar -X64
# C preprocessor, used to preprocess the fortran source.
CPP=/usr/ccs/lib/cpp
CPP_FLAGS=-P
# C optimized compilation.
CC=mpcc_r  #parallel
#CC=cc  #serial
CFLAGS=-O3 -q64 -qstrict #This is probably wrong but there is no error 
messager
# Location of perl . Used to generate the script fldiff, in ~ABINIT/Utilities 
.
PERL=/bin/perl
####################################################################
# For the parallel version 
FFLAGS_PAR=$(FFLAGS) -I/usr/mpi/include/mpif.h
# Location of the MPI library
LIBS_PAR=$(LIBS) -L/usr/mpi/lib/lib64 -lmpi
# This is a last line in makefile_macros ----------