Here is an updated runeece_lapw file, which should fix this problem.
Regards
On 09/29/2016 05:00 PM, Kyohn Ahn wrote:
Dear prof. Peter Blaha
Thank you very much for your quick response.!
I checked the inputs:
### case.in2c ###
TOT (TOT,FOR,QTL,EFG,FERMI)
-12.80 115.00 0.50 0.05 1 EMIN, NE, ESEPERMIN, ESEPER0, iqtls
TETRA0.000 (GAUSS,ROOT,TEMP,TETRA,ALL eval)
0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4
0 0 2 0 4 0 4 4 6 0 6 4
0 0 2 0 4 0 4 4 6 0 6 4
0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2
6 4 6 6
0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4
12.00 GMAX
NOFILEFILE/NOFILE write recprlist
### case.in2ceece ###
TOT EECE (TOT,FOR,QTL,EFG,FERMI)
-12.80 15.00 0.50 0.05 1 EMIN, NE, ESEPERMIN, ESEPER0, iqtls
TETRA0.000 (GAUSS,ROOT,TEMP,TETRA,ALL eval)
1
3 1 2
0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4
0 0 2 0 4 0 4 4 6 0 6 4
0 0 2 0 4 0 4 4 6 0 6 4
0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2
6 4 6 6
0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4
12.00 GMAX
NOFILEFILE/NOFILE write recprlist
Does runeece_lapw have a small bug ..?
(wrong NE value)
I made some change
to write the correct value of NE (15 → 115),
then the problem disappeared.
Thank you again for your help :)
Have a nice day♧
- Kyohoon
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
--
P.Blaha
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
WWW: http://www.imc.tuwien.ac.at/TC_Blaha
--
#!/bin/csh -f
unalias rm
set name = $0
set bin = $name:h #directory of WIEN-executables
if !(-d $bin) set bin = .
set name = $name:t #name of this script-file
set logfile = :log
set tmp = (:$name)#temporary files
set scratchstring =
#---> functions & subroutines
alias testinput 'set errin="\!:1";if (! -e \!:1 || -z \!:1) goto \!:2'
alias teststatus 'if ($status) goto error'
alias testerror 'if ( -e \!:1.error && ! -z \!:1.error) goto error'
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 \!:*) >> $dayfile;'\
'teststatus'
alias total_exec 'output \!:*;'\
'exec \!:*;'\
'cleandayfile;'\
'testerror \!:1;'\
'testerror up\!:1;'\
'testerror dn\!:1;'
#---> handling of input options
echo "> ($name) options: $argv" >> $logfile
alias sb 'shift; breaksw' #definition used in switch
set in1orig
set para
set so
set vresp
unset help #set -> help output
set complex #set -> complex calculation
set cmplx #set -> complex calculation
set file= `pwd`
set file= $file:t #tail of file-names
set dayfile = $file.dayfile #main output-file
unset sp_c
while ($#argv)
switch ($1)
case -[H|h]:
set help; sb
case -so:
set so = -so; sb
case -p:
set para = -p; sb
case -in1orig:
set in1orig = -in1orig; sb
case -vresp:
set vresp = -vresp; sb
case -sp_c: #LDM
set sp_c = -sp_c; sb
case -scratch:
shift;set scratch = $1
set ncar=`echo $scratch |wc -m`
@ ncar --
set lcar=`echo $scratch | cut -c$ncar`
if("$lcar" != '/' ) set scratch=`echo "${scratch}/"`
set scratchstring="-scratch $scratch"
if ( "$scratch" == "./" ) then
set scratch=
set scratchstring=
else if(! -e "$scratch" ) then
mkdir -p $scratch
endif
shift; breaksw
default:
set command = $1
shift; breaksw
endsw
end
if($?help) goto help
#set file=$1
set infile=$file.ineece
testinput $infile error_input
unalias grep
#set mode=`grep HYBR $infile`
#if ($#mode == 0 ) then
# set mode=`grep EECE $infile`
# if ($#mode == 0 ) then
#echo ERROR: HYBR or EECE keywords not found in $infile
#goto error_input
# endif
#endif
#if ($#mode >= 2 ) set mode =$mode[1]
if ( -e $file.in1c && ! -z $file.in1c) set complex=c
if( "$so" == "-so" ) set complex=c
if( $complex == c ) set cmplx=-c
testinput $file.in2$complex error_input
if (-e $file.scfeece) rm $file.scfeece
set nattest=`head -1 $infile`
