[Wien] runsp_c_lapw issue [unmatched] not solved even after looking on mailing list

[Dr. K. C. Bhamu]

Dear Prof. Peter and experts

I tried to run DFT(PBE)+U calculation for hexagonal AgAlO2 structure.
1. Initialised without any problem.

2. runsp_lapw -orb -ec 0.0001 -cc 0.0005 -i 2 -fc 2          works fine but
if I run
3. runsp_c_lapw -orb -ec 0.0001 -cc 0.0005 -i 2 -fc 2     gave me two
problems:

A.

Vec2old_LAPW command not found and,


B.

 hup: Command not found.
 LAPW0 END
 ORB   END
 ORB   END
 LAPW1 END
 LAPW2 END
LAPWDM END
 CORE  END
 CORE  END
 MIXER END
Unmatched ".
 MIXER END
Unmatched ".
in cycle 2
********
I looked over the mailing list and found some useful comments:

http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12477.html
https://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg10650.html

I installed "tcsh" and rerun the calculation in a fresh directory.

Now the problem number A. Vec2old_LAPW command not found has gone (I do not
thing it is related to tcsh issue as on another mechine I did not observe
it).

But the problem number B.
Unmatched ".

is still occuring.
Forther digging the mailing list suggested to do the following:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12468.html
csh -v $WIENROOT/run_lapw -NI -i 1

kcbhamu at Lenovo-B570:~/wien_work/test_case/AAO_LU_50$ csh -v
$WIENROOT/run_lapw -NI -i 1
the out put of this command is this (I do not understand what is mean by
this output) and I see and error message at the bottom:


hup
hup: Command not found.
unalias rm
unalias mv
set nonomatch

set name = $0
set bin = $name:h
if ! ( -d $bin ) set bin = .
set name = $name:t
set logfile = :log
set tmp = ( :$name )

set scratch =
set scratchstring =
if ( $?SCRATCH ) then
set scratch=`echo $SCRATCH  | sed -e 's/\/$//'`/
endif


set file = `pwd`
set file = $file:t
set dayfile = $file.dayfile


alias testinput 'set errin="!:1";if (! -e !:1 || -z !:1) goto !:2'

alias teststatus 'if ($status) goto error'
alias testerror 'if (! -z !:1.error) goto error'
alias teststop 'if (!:1 == $stopafter ) goto stop'
alias cleandayfile 'grep -v "\[" $dayfile >.tmp;' 'mv .tmp $dayfile'
alias output 'set date = `date +"(%T)"`;' 'printf ">   %s\t%s " "!:*"
"$date" >> $dayfile'

alias exec '($bin/x !:*) >> $dayfile;' 'teststatus'

alias total_exec 'output !:*;' 'exec !:*;' 'cleandayfile;' 'testerror !:1;'
'teststop !:1'
alias TOTtoFOR 'sed "s/TOT/FOR/" !:1 > $tmp;' 'mv $tmp !:1'
alias FORtoTOT 'sed "s/FOR/TOT/" !:1 > $tmp;' 'mv $tmp !:1'
alias IPRINT_inc 'sed "s/0  NUMBER/1  NUMBER/g" !:1 > .case.inc;' 'mv
.case.inc !:1'



set ccut = 0.0000
set fcut = 0
set ecut = 0.0001
unset ec_conv
set cc_conv
set fc_conv
set ec_test
unset ec_test1
unset cc_test
unset fc_test
set iter = 40
set riter = 99
set stopafter
set next
set qlimit = 0.05
set in1new = 999
set write_all = -ef
set para
set nohns
set nohns1 = 0
set it
set readHinv
set it0
unset vec2pratt
set itnum=0
set itnum1=0
set so
set complex
set complex2
set cmplx
set cmplx2
set broyd
set ctest= ( 0 0 0 )
set etest= ( 0 0 0 )
set msrcount=0
set firstcheck

set qdmft
set hf
set diaghf
set nonself
set noibz
set newklist
set redklist
set gw
set dftd3
set NSLOTS = 1



unset renorm
set in1orig
unset force
unset f_not_conv
unset help
unset init


echo ">   ($name) options: $argv" >> $logfile
set commandline=`echo "$name $argv " `
alias sb 'shift; breaksw'
while ( $#argv )
switch ( $1 )
unset broyd ; sb
end
while ( $#argv )
switch ( $1 )
shift ; set iter = $1 ; sb
end
while ( $#argv )
if ( $?help ) goto help

if ( $?cc_test ) then
if ( $?fc_test ) then
if ( $?ec_test1 ) then
if ( ! $?ec_test ) then


printf "\nCalculating $file in `pwd`\non `hostname` with PID $$\n" >
$dayfile
echo "using `cat $WIENROOT/VERSION` in $WIENROOT" >> $dayfile
printf "\n:LABEL1: Calculations in `pwd`\n:LABEL2: on `hostname` at
`date`\n" >> $file.scf
echo ":LABEL3: using `cat $WIENROOT/VERSION` in $WIENROOT" >> $file.scf
echo ":LABEL4: using the command: $commandline" >> $file.scf

if ( "$so" == "-so" && "$hf" == "-hf" ) then

if ( "$hf" == "-hf" ) then

if ( "$dftd3" == "-dftd3" ) then


if ( ( -e $file.in1c ) && ! ( -z $file.in1c ) ) then

set vresp
testinput $file.inm_vresp no_vresp


set testmsr=`head -1 $file.inm | grep "MSR[12]a" | cut -c1-3`
set testmsr1=`head -1 $file.inm | grep "MSECa" | cut -c1-5`
if ( $testmsr1 == 'MSECa' ) set testmsr=MSR
if ( $testmsr == 'MSR' ) then

if ( $next != "" ) goto start
set next = lapw0

if ! ( -e $file.clmsum ) then

if ( $?broyd ) then

start:
if ( $?init && $testmsr != 'MSR' ) then

set icycle=1

set riter_save=$riter
printf "\n\n    start \t(%s) " "`date`" >> $dayfile


if ( $next == "scf1" ) then

echo "with $next ($iter/$riter to go)" >> $dayfile
goto $next
printf "\n    cycle $icycle \t(%s) \t(%s)\n\n" "`date`" "$iter/$riter to
go" >> $dayfile

testinput $file.in0_grr cont_lapw0
testinput $file.in0 error_input
total_exec lapw0 $para
 LAPW0 END

dftd3:
if ( "$dftd3" == "-dftd3" ) then

if ( $fcut == "0" ) goto lapw1
testinput $file.in1$complex error_input


if ( $icycle > = $in1new ) then
if ( $in1orig == '-in1orig' ) then

set readHinv0 = $readHinv
if ( -e .noHinv ) then
if ( -e .fulldiag ) then
if ( $it0 == "-it" ) then

if ( $hf == "-hf" ) then

lapw1full:
total_exec lapw1 $it0 $para $nohns $readHinv0 $cmplx $scratchstring
LAPW1 - Error
printf "\n>   stop error\n" >> $dayfile
printf "\n>   stop error\n"

*>   stop error*
*exit 9*
kcbhamu at Lenovo-B570:~/wien_work/test_case/AAO_LU_50$

I am also enclosing the case.struct file

Please help me in solving this problem.


Bhamu
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