Dear Wien2k Users and Developers,
I have installed Wien2k 11.1 on an Intel xeon processor based hp machine with linux redhat 6 and used noncommercial version of fortran+ mkl compiler l_fcompxe_intel64_2011.11.339. But during the scf cycle it shows the following error: LAPW0 END LAPW1 END forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PC Routine Line Source lapw2 000000000048D8C7 sphbes_ 65 sphbes.f lapw2 000000000045091B harmon_ 13 harmon.f lapw2 000000000045E62D l2main_ 671 l2main_tmp_.F lapw2 0000000000474018 MAIN__ 564 lapw2_tmp_.F lapw2 0000000000403CBC Unknown Unknown Unknown libc.so.6 00000036F401EC5D Unknown Unknown Unknown lapw2 0000000000403BB9 Unknown Unknown Unknown > stop error My .bashrc file is given below, # .bashrc # User specific aliases and functions alias rm='rm -i' alias cp='cp -i' alias mv='mv -i' # Source global definitions if [ -f /etc/bashrc ]; then . /etc/bashrc fi source /opt/intel/composer_xe_2011_sp1.11.339/bin/ifortvars.sh intel64 export LD_LIBRARY_PATH=/opt/intel/composer_xe_2011_sp1.11.339/lib/intel64:/opt/intel/composer_xe_2011_sp1.11.339/mkl/lib/intel64/ export MKL_TARGET_ARCH=intel64 export INTEL_LICENSE_FILE=/opt/intel/licenses/*.lic # added by WIEN2k: BEGIN # -------------------------------------------------------- alias lsi="ls -aslp *.in*" alias lso="ls -aslp *.ou*" alias lsd="ls -aslp *.def" alias lsc="ls -aslp *.cl*" alias lss="ls -aslp *.sc*" alias lse="ls -aslp *.error" alias pslapw="ps -ef |grep "lapw"" alias cdw="cd /root/WIEN" export OMP_NUM_THREADS=1 export LD_LIBRARY_PATH=/opt/intel/composer_xe_2011_sp1.11.339/mkl/lib/intel64/ export EDITOR="emacs" export SCRATCH=./ export WIENROOT=/root/WIEN export W2WEB_CASE_BASEDIR=/root/WIEN export STRUCTEDIT_PATH=$WIENROOT/SRC_structeditor/bin export PDFREADER=acroread export PATH=$PATH:$WIENROOT:$STRUCTEDIT_PATH:. export OCTAVE_EXEC_PATH=${PATH}:: export OCTAVE_PATH=${STRUCTEDIT_PATH}:: export PATH=$PATH:$WIENROOT:. ulimit -s unlimited alias octave="octave -p $OCTAVE_PATH" # -------------------------------------------------------- # added by WIEN2k: END Waiting for your valuable support and coopertaion. Please do the same. Sadhna Singh Barkatullah University Bhopal. -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120718/60be4bff/attachment.htm>