[Wien] Error in LAPW2
Dear All
We are getting the following error when we are doing SCF calculations for
large molecules but for smaller compounds it is fine.
Error in LAPW2
'LAPW2' - can't open unit:
10
'LAPW2' -filename:
/case.vector
'LAPW2' - status: unknown form:
unformatted
case.vector file is getting stored in the directory where my Cases are
present, and it is stored in binary format.
Ideally, I think it should be stored in case directory itself.
I tried the suggestions given in the mailing list. But I could not succeed.
Can somebody help me in this?
bashrc file looks like this:
# 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 /home/mmk/WIEN2k/lapw"
export OMP_NUM_THREADS=1
#export LD_LIBRARY_PATH=.
export EDITOR="emacs"
export SCRATCH=/home/mmk/WIEN2k/lapw
export WIENROOT=/home/mmk/wein2k
export W2WEB_CASE_BASEDIR=/home/mmk/WIEN2k/lapw
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"
#
Thanking You
Sincerely yours
--
Muralikrishna M
Assistant Professor
Department of Physics
Sri Sathya Sai Institute of Higher Learning
Prasanthinilayam
India
PIN 515134
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[Wien] Unable to stop core leakage out of MT sphere problem
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[Wien] [wien]kcomp: large error in re-interpolation of elec bands
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