[Wien] on-site hybrid functionals
Peter Blaha
peter.blaha at tuwien.ac.at
Tue Aug 4 15:49:17 CEST 2026
Dear Kateryna,
I checked your case and could reproduce the problem.
runeece does not use lapwdm (as it should when so is on), but
simply lapw2 -orb -so -up/dn
lapw2 produces a "symmetric" density matrix, which explains your problem.
I modified runeece and now it uses again lapwdm when -so is set.
This produces the desired asymmetry in the dmat occupations.
The error concerns only: runsp -eece -so
runsp -so or
runsp -eece were ok.
Best regards and thanks for the report
Peter
-------------- next part --------------
#!/bin/tcsh -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
set tau
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 = $file.dayfile #main output-file
unset sp_c
unset afm # Added by ldm
unset fsm # Added by ldm
while ($#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 -tau:
set tau = -tau; sb
case -sp_c: #LDM
set sp_c = -sp_c; sb
case -afm: #LDM
set afm = -afm; sb
case -fsm: #LDM
set fsm = -fsm; 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`
#echo $#nattest $nattest
set emin=$nattest[1]
set nat=$nattest[2]
#initialize arrays
echo 0 > temp_mist
set i=1
while($i <= $nat )
echo 0 >> temp_mist
@ i ++
end
set atom_info=`cat temp_mist`
set l_max=`cat temp_mist`
set l_value1=`cat temp_mist`
set l_value2=`cat temp_mist`
set l_value3=`cat temp_mist`
set l_value4=`cat temp_mist`
rm temp_mist
#parse input file
set lmax=0
set i=1
while($i <= $nat )
@ j = 1 + $i
set test=`head -$j $infile | tail -1`
set atom_info[$i]=$test[1]
set l_max[$i]=$test[2]
set l_value1[$i]=$test[3]
if( $#test > 3 ) then
set l_value2[$i]=$test[4]
endif
if( $#test > 4 ) then
set l_value3[$i]=$test[5]
endif
if( $#test > 5 ) then
set l_value4[$i]=$test[6]
endif
if($lmax < $l_max[$i] ) set lmax=$l_max[$i]
@ i ++
end
@ i ++
set mode=`head -$i $infile | tail -1|cut -c1-4`
#if ($#mode >= 2 ) set mode =$mode[1]
set modecheck=`echo $mode|grep HYBR`
if ($#modecheck == 0 ) then
set modecheck=`echo $mode|grep EECE`
if ($#modecheck == 0 ) then
echo ERROR: HYBR or EECE keywords not found in $infile
goto error_input
endif
endif
@ i ++
set orbline=`head -$i $infile | tail -1`
#
#echo nat $nat
#echo lmax $lmax
#loop over l: prepare atomcount for the multiple l-cases
set natind=(0 0 0 0)
set l=1
while ($l <= $lmax)
set i=1
while ($i <= $nat)
if($l_max[$i] >= $l) then
@ natind[$l] ++
endif
@ i ++
end
@ l ++
end
if(-e $file.in0eece ) then
set luse1=(`head -2 $file.in0eece |tail -1`)
if($#luse1 <= 4 ) set luse1=($luse1 0 0 0 0)
set luse=$luse1[4]
if ($luse <= 0 && $luse >= -8) set luse=12
if ($luse >= 0 && $luse <= 8) set luse=12
else
set luse=30
set i=1
while ($i <= $nat)
if($l_value1[$i] == 3) set luse=46
@ i ++
end
endif
#loop over l: prepare input files (indm, in2, inorb) and call jexex
set l=1
while ($l <= $lmax)
#echo case $l
#head -1 $file.indm$complex > $file.indm$complex
echo $emin > $file.indm$complex
echo $natind[$l] >> $file.indm$complex
echo 'TOT EECE (TOT,FOR,QTL,EFG,FERMI)' >$file.in2${complex}eece
set nocut=`head -2 $file.in2${complex} |tail -1 `
echo $emin $nocut[2-] >> $file.in2${complex}eece
head -3 $file.in2${complex} |tail -1 >>$file.in2${complex}eece
echo $natind[$l] >> $file.in2${complex}eece
#head -2 $file.inorb > $file.inorb
echo "1 $natind[$l] 5 nmod, natorb, ipr" > $file.inorb
echo "PRATT 1.0 " >> $file.inorb
set i=1
while($i <= $nat )
if($l_max[$i] >= $l ) then
if($l == 1) then
echo $atom_info[$i] 1 $l_value1[$i] >> $file.indm${complex}
echo $atom_info[$i] 1 $l_value1[$i] >> $file.in2${complex}eece
echo $atom_info[$i] 1 $l_value1[$i] >> $file.inorb
endif
if($l == 2 ) then
echo $atom_info[$i] 1 $l_value2[$i] >> $file.indm${complex}
echo $atom_info[$i] 1 $l_value2[$i] >> $file.in2${complex}eece
echo $atom_info[$i] 1 $l_value2[$i] >> $file.inorb
endif
if($l == 3 ) then
echo $atom_info[$i] 1 $l_value3[$i] >> $file.indm${complex}
echo $atom_info[$i] 1 $l_value3[$i] >> $file.in2${complex}eece
echo $atom_info[$i] 1 $l_value3[$i] >> $file.inorb
endif
if($l == 4 ) then
echo $atom_info[$i] 1 $l_value4[$i] >> $file.indm${complex}
echo $atom_info[$i] 1 $l_value4[$i] >> $file.in2${complex}eece
echo $atom_info[$i] 1 $l_value4[$i] >> $file.inorb
endif
else
# echo $atom_info[$i] 0 0 >> $file.indm${complex}
# echo $atom_info[$i] 0 0 >> $file.in2${complex}eece
# echo $atom_info[$i] 0 0 >> $file.inorb
endif
@ i ++
end
set i=`wc $file.in2${complex}`
set ii=$i[1]
@ ii --
@ ii --
@ ii --
tail -$ii $file.in2${complex} >>$file.in2${complex}eece
echo ' 4 nsic' >>$file.inorb
echo $orbline >>$file.inorb
head -1 $file.in0 > $file.in0eece
#
# Optional LDM addition. Use a different VXC (e.g. LDA) for -eece to avoid failures of GGAs
if ( -e $file.in0eece_lda ) then
head -1 $file.in0eece_lda > $file.in0eece
endif
echo "NR2V $mode IFFT $luse" >> $file.in0eece
head -3 $file.in0 |tail -1 >> $file.in0eece
echo " " >> $file.in0eece
echo " " >> $file.in0eece
cat $file.inorb >> $file.in0eece
# LDM addition, paste variable Hybrid fraction (use either LDM or VAR or something else)
grep -e LDM -e VAR $file.ineece -A200 | tail -n +2 | cut -f $l -d" " >> $file.inorb
#end of input files
#FSM addition
if( $?fsm )then
head -1 $file.in2${complex}eece > $file.in2${complex}eeceup
head -1 $file.in2${complex}eece > $file.in2${complex}eecedn
head -2 $file.in2${complex}up | tail -1 >> $file.in2${complex}eeceup
head -2 $file.in2${complex}dn | tail -1 >> $file.in2${complex}eecedn
tail -n +3 $file.in2${complex}eece >> $file.in2${complex}eeceup
tail -n +3 $file.in2${complex}eece >> $file.in2${complex}eecedn
endif
#jexex $file
lapwdm:
if ( -e $file.scfdmup ) rm $file.scfdmup
if ( -e $file.scfdmdn ) rm $file.scfdmdn
#testinput $file.in2c error_input
#if ( ! $?dm ) then
# if ( "$orb" != "-orb" ) goto lapw1cs
# if ( $?orbc ) goto lapw1cs
#endif
if ( "$so" == '-so' ) then
testinput $file.indmc error_input
total_exec lapwdm -up $para $so $cmplx $scratchstring
if ( $?sp_c ) then #LDM
cp $file.dmatup $file.dmatdn
endif
cat $file.scfdmup>>$file.scfeece
endif
### cp $file.scfdmup $file.scfdmdn
### cp $file.vorbup $file.vorbdn
###else if ( "$so" != "-so" ) then
### total_exec lapwdm -dn $para $cmplx $scratchstring
###endif
### cat $file.scfdmdn>>$file.scfeece
lapw2:
####cp $file.in2eece_no20 $file.in2eece
#testinput $file.in2c error_input
if ( $?fsm ) then
cp $file.in2${complex}eeceup $file.in2${complex}eece
foreach i ( $file.energyUP* )
if (! -z $i ) then
set h1 = `echo $i|sed "s/energyUP/energyup/"`
set h2 = `echo $i|sed "s/energyUP/energydn/"`
cp $i $h1
cp $i $h2
endif
end
endif
set orbind='-orb'
if ( "$so" == '-so' ) set orbind=
total_exec lapw2 $cmplx -up $so $para $vresp $tau -eece $orbind $in1orig $scratchstring
if ( $?sp_c) then #LDM
cp $file.clmvalupeece $file.clmvaldneece
if( -e $file.vrespvalup) cp $file.vrespvalup $file.vrespvaldn
if( -e $file.tauvalup) cp $file.tauvalup $file.tauvaldn
cp $file.scf2up $file.scf2dn
cp $file.dmatup $file.dmatdn
cp $file.vorbup $file.vorbdn
else
# total_exec lapw2 $cmplx -dn $so $para $vresp $tau -eece -orb $in1orig $scratchstring
# LDM addition. Can probably also remove lapw2 call above (needs checking)
if ( $?afm) then
total_exec clmcopy -eece
if( "$tau" == '-tau' ) total_exec clmcopy -tau
if( "$vresp" == '-vresp' ) total_exec clmcopy -vresp
else
if ( $?fsm ) then
cp $file.in2${complex}eecedn $file.in2${complex}eece
foreach i ( $file.energyDN* )
if (! -z $i ) then
set h1 = `echo $i|sed "s/energyDN/energyup/"`
set h2 = `echo $i|sed "s/energyDN/energydn/"`
cp $i $h1
cp $i $h2
endif
end
endif
total_exec lapw2 $cmplx -dn $so $para $vresp $tau -eece $orbind $in1orig $scratchstring
endif
endif
if ( $?fsm)then
foreach i ( $file.energyDN* )
if (! -z $i ) then
set h1 = `echo $i|sed "s/energyDN/energydn/"`
mv $i $h1
endif
end
foreach i ( $file.energyUP* )
if (! -z $i ) then
set h1 = `echo $i|sed "s/energyUP/energyup/"`
cp $i $h1
endif
end
endif
cat $file.scf2up>>$file.scfeece
cat $file.scf2dn>>$file.scfeece
#mixer_vresp:
#testinput $file.inm_vresp lapw0
#if(-e $file.vrespcorup ) then
# rm $file.vrespcor*
#endif
#total_exec mixer_vresp
#grep -e "CTO " -e NEC $file.outputvrespm | sed 's/:/:VRESP/' >> $file.scf
lapw0:
#testinput $file.in0 error_input
rm -f $file.eeceup $file.eecedn
total_exec lapw0 $para -eece
cat $file.scf0>>$file.scfeece
orb:
total_exec orb -up $para
if ( $?sp_c ) then #LDM
cp $file.scforbup $file.scforbdn
cp $file.vorbup $file.vorbdn
cp $file.eeceup $file.eecedn
cp $file.vorbup_old $file.vorbdn_old
else
total_exec orb -dn $para
endif
cat $file.scforbup>>$file.scfeece
cat $file.scforbdn>>$file.scfeece
cp $file.vorbup $file.vorbup_$l
cp $file.vorbdn $file.vorbdn_$l
@ l ++
end
#create vorb files (small LDM Change)
echo " 1 1 $nat 0.000000E+00 nmod, nsp, natorb " >$file.vorbup0
echo " 1 -1 $nat 0.000000E+00 nmod, nsp, natorb " >$file.vorbdn0
set line1=(3 3 3 3)
set line2=(3 3 3 3)
# atom loop
set i=1
while( $i <= $nat )
echo " $atom_info[$i] $l_max[$i] atom type, number of L" >>$file.vorbup0
echo " $atom_info[$i] $l_max[$i] atom type, number of L" >>$file.vorbdn0
# l loop
set l=1
while ($l <= $l_max[$i])
# Small LDM change here to encode dmat norms for mixer
set lvalue=`head -$line1[$l] $file.vorbup_$l | tail -1 `
echo $lvalue[1] EECE L, $lvalue[3] $lvalue[4] modus >> $file.vorbup0
set lvalue=`head -$line1[$l] $file.vorbdn_$l | tail -1 `
echo $lvalue[1] EECE L, $lvalue[3] $lvalue[4] modus >> $file.vorbdn0
@ line2[$l] = (2 * $lvalue[1] + 1) *(2 * $lvalue[1] + 1)
@ line1[$l] = $line1[$l] + $line2[$l]
head -$line1[$l] $file.vorbup_$l | tail -$line2[$l] >>$file.vorbup0
head -$line1[$l] $file.vorbdn_$l | tail -$line2[$l] >>$file.vorbdn0
@ line1[$l] ++
@ line1[$l] ++
@ l ++
end
@ i ++
end
mv $file.vorbup0 $file.vorbup
mv $file.vorbdn0 $file.vorbdn
cat $file.scfeece >> $file.scf
exit 0
error_input: #error exit
printf "\n> stop error: the required input file $errin for the next step could not be found\n" >> $dayfile
exit 9
error: #error exit
printf "\n> stop error\n" >> $dayfile
exit 9
help: #help exit
cat << theend
PROGRAM: $0
PURPOSE: running (spinpolarized) exact-exchange/hybrid DFT part of
scf-cycle in WIEN
to be called within the case-directory, needs case.ineece
has to be located in '$WIENROOT' directory
USAGE: $name [OPTIONS]
OPTIONS:
-fsm -> runs in FSM mode
-afm -> runs in AFM mode
-vresp --> activates vresp-files
-tau --> activates tau-files
-so -> run SCF including spin-orbit coupling
-p -> run k-points in parallel (needs .machine file [speed:name])
-sp_c -> run only spin-up and cp spin-up to spin-dn files
-scratch dir -> set scratch directory (for vector files)
theend
exit 1
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