[Wien] error in runfsm_lapw: vresp: Undefined variable.
Peter Blaha
peter.blaha at tuwien.ac.at
Thu Nov 3 12:17:46 CET 2022
Thanks for the report.
This is a bug in runfsm_lapw for complex calculations (no inversion).
The setting of tau and vresp is done only in case of inversion symmetry.
The attached file should fix it. Copy it into $WIENROOT.
Regards
Peter Blaha
Am 03.11.2022 um 08:12 schrieb Dr. KISHOR KUMAR डॉ. किशोर कुमार:
> Dear Wien2k developers,
>
> I have encountered an error during fixed spin moment calculation in
> WIEN2k (version 21) as mentioned below:
> [2] Done ( cd $PWD; $t $exe
> ${def}_$loop.def; rm -f .lock_$lockfile[$p] ) >> .time1_$loop
> LAPW0 END
> LAPW0 END
> LAPW1 END
> [2] Done ( cd $PWD; $t $exe
> ${def}_$loop.def; rm -f .lock_$lockfile[$p] ) >> .time1_$loop
> LAPW1 END
> LAPW1 END
> LAPW1 END
> LAPW1 END
> [5] + Done ( cd $PWD; $t $exe
> ${def}_$loop.def; rm -f .lock_$lockfile[$p] ) >> .time1_$loop
> [4] + Done ( cd $PWD; $t $exe
> ${def}_$loop.def; rm -f .lock_$lockfile[$p] ) >> .time1_$loop
> [3] + Done ( cd $PWD; $t $exe
> ${def}_$loop.def; rm -f .lock_$lockfile[$p] ) >> .time1_$loop
> [1] + Done ( cd $PWD; $t $exe
> ${def}_$loop.def; rm -f .lock_$lockfile[$p] ) >> .time1_$loop
> vresp: Undefined variable.
>
> ======
> command to run fsm calculation is given as
>
> runfsm_lapw -m 50.4 -p -ec 0.0001 -i 100
>
> There is no error when I run normal spin polarized calculation with
> runsp_lapw script.
>
> Please help me out from this error.
>
> Regards,
>
> Dr. KISHOR KUMAR/डॉ. किशोर कुमार
> Department of Physics/भौतिक विज्ञान विभाग
> Mohanlal Sukhadia University, Udaipur 313001
> मोहनलाल सुखाड़िया विश्वविद्यालय, उदयपुर 313001
> Rajasthan, India | Mob. No. +91-8003180325
> राजस्थान, भारत | मो. न. +91-8003180325
>
>
> _______________________________________________
> Wien mailing list
> Wien at 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
--
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300
Email: peter.blaha at tuwien.ac.at WIEN2k: http://www.wien2k.at
WWW: http://www.imc.tuwien.ac.at
-------------------------------------------------------------------------
-------------- next part --------------
#!/bin/tcsh -f
hup
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 scratch = # set directory for vectors and help files
set scratchstring =
if ($?SCRATCH) then #if envronment SCRATCH is set
set scratch=`echo $SCRATCH | sed -e 's/\/$//'`/ #set $scratch to that value
endif
#---> functions & subroutines
alias testinput 'set errin="\!:1";if (! -e \!:1 || -z \!:1) goto \!:2'
alias teststatus 'if ($status) goto error'
alias testerror 'if ( -e \!:1.error && ! -z \!:1.error) goto error'
alias 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;'\
'testerror up\!:1;'\
'testerror dn\!: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'
#---> default parameters
set ccut = 0.0000 #upper limit for charge convergence
set fcut = 0 #upper limit for force convergence
set ecut = 0.0001 #upper limit for energy convergence
unset ec_conv
set cc_conv
set fc_conv
set ec_test
unset ec_test1
unset cc_test
unset fc_test
set iter = 40 #maximum number of iterations
set riter = 99 #restart after $riter iterations
set stopafter #stop after $stopafter
set next #set -> start cycle with $next
set qlimit = 0.05 #set -> writes E-L in new in1 when qlimit is fulfilled
set in1new = 999
set write_all = -ef # new default: -in1ef is activated (version 10.1)
set para
set nohns
set nohns1 = 0
set it
set readHinv
unset vec2pratt
set it0
set itnum=0
set itnum1=0
set so
set orb
set orb2
set broyd
set eece1
unset eece
unset orbc
unset noorbup
unset dm
set ctest=(0 0 0)
set etest=(0 0 0)
#---> default flags
unset renorm
set in1orig
unset force #set -> force-calculation after self-consistency
unset f_not_conv
unset help #set -> help output
unset complex #set -> complex calculation
unset init #set -> switches initially set to total energy calc.
#---> handling of input options
echo "> ($name) options: $argv" >> $logfile
set commandline=`echo "$name $argv " `
alias sb 'shift; breaksw' #definition used in switch
while ($#argv)
switch ($1)
case -[M|m]:
shift; set m = $1; sb
echo $m
case -[H|h]:
set help; sb
case -so:
echo 'so not supported with FSM calculations'
exit 3
set so = -so; sb
case -nohns:
set nohns = -nohns; shift; set nohns1 = $1;sb
case -dm:
set dm; sb
case -orb:
set orb2 = -orb
set orb = -orb; sb
case -orbc:
set orbc
set orb = -orb; sb
case -hf:
echo '-hf not yet supported with FSM calculations'
exit 3
case -eece:
# echo '-eece not yet supported with FSM calculations'
# exit 3
set eece
set eece1 = -eece
set orb = -orb; sb
case -noorbud:
set noorbud
set orb = -orb; sb
case -it:
set itnum = 99; set it = -it; set it0 = -it; sb
case -it1:
set itnum = 99; set it = -it; set it0 = -it; touch .noHinv; sb
case -it2:
set itnum = 99; set it = -it; set it0 = -it; touch .fulldiag; sb
case -noHinv:
set itnum = 99; set it = -it; set it0 = -it; set readHinv = -noHinv; sb
case -vec2pratt:
set vec2pratt; sb
case -p:
set para = -p; sb
case -I:
set init; sb
case -NI:
unset broyd; sb
case -e:
shift; set stopafter = $1; sb
case -cc:
shift; set ccut = $1; set cc_test;unset cc_conv; sb
case -ec:
shift; set ecut = $1; set ec_test1;unset ec_conv; sb
case -fc:
shift; set f_not_conv; set fcut = $1; set fc_test;unset fc_conv; sb
case -ql:
shift; set qlimit = $1; sb
case -in1ef:
set in1new = -1;set write_all = -ef; sb
case -in1new:
shift; set in1new = $1;set write_all; sb
case -in1orig:
set in1orig = -in1orig; set in1new = 999; sb
case -renorm:
set renorm; set next=scf1; sb
case -i:
shift; set iter = $1; sb
case -r:
shift; set riter = $1; sb
case -s:
shift; set next = $1; 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"
setenv SCRATCH $scratch
if ( "$scratch" == "./" ) then
set scratch=
set scratchstring=
else if(! -e "$scratch" ) then
mkdir -p $scratch
endif
shift; breaksw
default:
echo "ERROR: option $1 does not exist\!"; sb
endsw
end
if ($?help) goto help
if($?cc_test) then
unset ec_test;set ec_conv
endif
if($?fc_test) then
unset ec_test;set ec_conv
endif
if($?ec_test1) then
set ec_test;unset ec_conv
endif
if(! $?ec_test) then
set ecut=0
endif
#---> path- and file-names
set file = `pwd`
set file = $file:t #tail of file-names
set dayfile = $file.dayfile #main output-file
#---> starting out
printf "\nCalculating $file in `pwd`\non `hostname` with PID $$\n" > $dayfile
echo "using `cat $WIENROOT/WIEN2k_VERSION` in $WIENROOT" >> $dayfile
printf "\n:LABEL1: Calculations in `pwd`\n:LABEL2: on `hostname` at `date`\n" >> $file.scf
echo ":LABEL3: using `cat $WIENROOT/WIEN2k_VERSION` in $WIENROOT\n" >> $file.scf
echo ":LABEL4: using the command: $commandline\n" >> $file.scf
if ( "$so" == "-so" && "$orb2" == "-orb") then
set orb2
endif
if ($next != "") goto start #start with optional program
set next = lapw0 #default start with lstart
if !(-e $file.clmsum) then
if (-e $file.clmsum_old) then
cp $file.clmsum_old $file.clmsum
else
echo 'no' $file'.clmsum(_old) file found, which is necessary for lapw0 \!'
echo 'no' $file'.clmsum(_old) file found, which is necessary for lapw0 \!'\
>>$dayfile
goto error
endif
endif
if ($?broyd) then
if (-e $file.broyd1) then
echo "$file.broyd* files present \! You did not save_lapw a previous clculation."
echo "You have 60 seconds to kill this job ( ^C or kill $$ )"
echo "or the script will rm *.broyd* and continue (use -NI to avoid automatic rm)"
sleep 60
rm *.broyd*
echo "$file.broyd* files removed \!" >> $dayfile
endif
endif
start: #initalization of in2-files
testinput $file.in2 complex_in2c
if (! -e $file.in2_fsm || -z $file.in2_fsm) cp $file.in2 $file.in2_fsm
awk -v m=$m '/NE/{$0=" "$1" "$2+m" "$3" "$4" "$5" "$6" "$7" "$8" "$9" "};//' $file.in2_fsm>$file.in2up
awk -v m=$m '/NE/{$0=" "$1" "$2-m" "$3" "$4" "$5" "$6" "$7" "$8" "$9" "};//' $file.in2_fsm>$file.in2dn
goto cont_in2
complex_in2c:
if (! -e $file.in2_fsm || -z $file.in2_fsm) cp $file.in2c $file.in2_fsm
awk -v m=$m '/NE/{$0=" "$1" "$2+m" "$3" "$4" "$5" "$6" "$7" "$8" "$9" "};//' $file.in2_fsm>$file.in2cup
awk -v m=$m '/NE/{$0=" "$1" "$2-m" "$3" "$4" "$5" "$6" "$7" "$8" "$9" "};//' $file.in2_fsm>$file.in2cdn
cont_in2:
if ($?init) then
foreach i ($file.in2*)
sed "1s/[A-Z]..../TOT /" $i > $tmp
mv $tmp $i
end
endif
set icycle=1
set riter_save=$riter
printf "\n\n start \t(%s) " "`date`" >> $dayfile
#goto mixer only if clmval file is present
if ($next == "scf1") then
if !(-e $file.clmvalup) then
set next = lapw0
endif
endif
echo "with $next ($iter/$riter to go)" >> $dayfile
goto $next
cycle: #begin of sc-cycle
nohup echo in cycle $icycle " ETEST: $etest[3] CTEST: $ctest[3]"
hup
if ($it == '-it' ) then
set ittest=`echo "$icycle / $itnum * $itnum "| bc`
if ( $ittest == $icycle ) touch .fulldiag
endif
lapw0:
printf "\n cycle $icycle \t(%s) \t(%s)\n\n" "`date`" "$iter/$riter to go" >> $dayfile
testinput $file.in0_grr cont_lapw0
total_exec lapw0 -grr $para
cont_lapw0:
testinput $file.in0 error_input
#fix for NFS bug
touch $file.vspup $file.vspdn $file.vnsup $file.vnsdn
rm $file.vspup $file.vspdn $file.vnsup $file.vnsdn
total_exec lapw0 $para
if ($fcut == "0") goto orb
set f_exist=`grep :FHF $file.scf0`
if ($#f_exist == 0 ) then
set fcut=0
set fc_conv
echo Force-convergence not possible. Forces not present.
echo Force-convergence not possible. Forces not present.>> $dayfile
if($?ec_test) goto orb
if($?cc_test) goto orb
goto error
endif
#---> test of force-convergence for all forces
if !(-e $file.scf) goto orb
if(! $?ec_conv) goto orb
if(! $?cc_conv) goto orb
set natom=`head -2 $file.struct |tail -1 |cut -c28-30`
#set natom = `grep UNITCELL $file.output0 |awk '{print $NF}'`
set iatom = 1
set ftest = (1 0)
grep :FOR $file.scf >test_forces.scf
while ($iatom <= $natom) #cycle over all atoms
set itest=$iatom
@ itest ++
testinput $file.inM cont_force_test
set atest=`head -$itest $file.inM |tail -1`
set itest=`echo " $atest[1] + $atest[2] + $atest[3]"|bc`
if ( $itest == '0' ) goto skipforce
cont_force_test:
if ($iatom <= 9) then
set test = (`$bin/testconv -p :FOR00$iatom -c $fcut -f test_forces`)
else if ($iatom <= 99) then
set test = (`$bin/testconv -p :FOR0$iatom -c $fcut -f test_forces`)
else
set test = (`$bin/testconv -p :FOR$iatom -c $fcut -f test_forces`)
endif
if !($test[1]) set ftest[1] = 0
set ftest[2] = $test[2]
set ftest = ($ftest $test[3] $test[4])
skipforce:
@ iatom ++
end
rm test_forces.scf
echo ":FORCE convergence:" $ftest[1-] >> $dayfile
if ($ftest[1]) then #force convergenced
if ($nohns == '-nohns') then #force convergenced
set nohns
echo "NOHNS deactivated by FORCE convergence" >> $dayfile
else
# set iter = 1
if(! $?ec_conv) goto orb
if(! $?cc_conv) goto orb
set fc_conv
unset f_not_conv
foreach i ($file.in2*)
TOTtoFOR $i #switch FOR-label
end
endif
else
unset fc_conv
endif
orb:
foreach i (dmatup dmatdn dmatud )
if (-e $file.$i"_old" ) rm $file.$i"_old"
if (-e $file.$i ) cp $file.$i $file.$i"_old" #save this cycle for next
end
if ( -e $file.scforbup ) rm $file.scforbup
if ( -e $file.scforbdn ) rm $file.scforbdn
if ( -e $file.scforbud ) rm $file.scforbud
if ( $?eece ) goto lapw1
if ( "$orb" != "-orb" ) goto lapw1
if ( $?orbc ) goto lapw1
if ( -e $file.vorbud ) rm $file.vorbud
if (! -e $file.dmatup || -z $file.dmatup ) goto lapw1
#foreach i ( vorbup vorbdn vorbud )
# if (-e $file.$i ) \
# cp $file.$i $file.$i"_old" #save last cycle
#end
testinput $file.inorb error_input
total_exec orb -up $para
total_exec orb -dn $para
if ( "$so" == "-so" && ! -z $file.dmatud && -e $file.dmatud ) then
if( $?noorbud ) then
total_exec orb -ud $para
# vorbud seems to be corrected, so we use it except with -noorbud switch)
endif
endif
lapw1:
testinput $file.in1 lapw1c
set readHinv0 = $readHinv
if (-e .noHinv) then
echo " case.storeHinv files removed"
set readHinv0 = -noHinv0
rm .noHinv
endif
if (-e .fulldiag) then
echo " full diagonalization forced"
set it0
set readHinv0
rm .fulldiag
rm -f ${scratch}$file.vector*.old
endif
if ( $it0 == "-it" ) then
touch ${scratch}$file.vector.old
if( ! $?vec2pratt ) then
foreach i (${scratch}$file.vector*.old)
rm $i
end
vec2old_lapw $para -up >> $dayfile
else
vec2pratt_lapw $para -up >> $dayfile
endif
endif
if ( -e dnlapw1.error ) rm dnlapw1.error
#generates in1-file from :EPL/EPH in case.scf2
if ($icycle >= $in1new ) then
if (! -e $file.in1_orig ) cp $file.in1 $file.in1_orig
write_in1_lapw $write_all -up -ql $qlimit >> $dayfile
if($status == 0 ) cp $file.in1new $file.in1
endif
if($?in1orig == '-in1orig') then
if ( -e $file.in1_orig ) mv $file.in1_orig $file.in1
# unset in1orig
endif
total_exec lapw1 $it0 -up $para $nohns $orb $readHinv0 $scratchstring
testinput $file.in2up error_input
### vec2old_lapw $para -updn >> $dayfile # not necessary
foreach i ( $file.energyup* )
if (! -z $i ) then
set new = `echo $i|sed "s/energyup/energydn/"`
set NEW = `echo $i|sed "s/energyup/energyUP/"`
cp $i $NEW
cp $i $new
endif
end
set tau
testinput $file.inm_tau no_tau
set tau=-tau
no_tau:
set vresp
testinput $file.inm_vresp no_vresp
set vresp=-vresp
no_vresp:
cp $file.in2up $file.in2
if ( -e dnlapw2.error ) rm dnlapw2.error
total_exec lapw2 -up $para $vresp $tau $in1orig $orb2 $scratchstring
if ( -e $file.scfdmup ) rm $file.scfdmup
####if ( "$orb2" == "-orb" ) goto lapw1dn
#if ( "$orb" == "-orb" ) then
# if ( -e dnlapwdm.error ) rm dnlapwdm.error
# testinput $file.indm error_input
# total_exec lapwdm -up $para $scratchstring
#endif
lapw1dn:
testinput $file.in1 error_input
#if (-e .fulldiag) then
# echo " full diagonalization forced"
# set it0
# rm .fulldiag
#endif
if ( $it0 == "-it" ) then
if( ! $?vec2pratt ) then
vec2old_lapw $para -dn >> $dayfile
else
vec2pratt_lapw $para -dn >> $dayfile
endif
endif
if ($icycle >= $in1new ) then
write_in1_lapw $write_all -dn -ql $qlimit >> $dayfile
if($status == 0 ) cp $file.in1new $file.in1
endif
total_exec lapw1 $it0 -dn $para $nohns $orb $readHinv0 $scratchstring
set it0 = $it
set readHinv0 = $readHinv
testinput $file.in2dn error_input
## vec2old_lapw $para -dnup >> $dayfile # not necessary
foreach i ( $file.energydn* )
if (! -z $i ) then
set new = `echo $i|sed "s/energydn/energyup/"`
set NEW = `echo $i|sed "s/energydn/energyDN/"`
cp $i $NEW
cp $i $new
endif
end
cp $file.in2dn $file.in2
testinput $file.in2 error_input
if ( -e dnlapw2.error ) rm dnlapw2.error
total_exec lapw2 -dn $para $vresp $tau $in1orig $orb2 $scratchstring
cp $file.in2_fsm $file.in2
if ( -e $file.scfdmdn ) rm $file.scfdmdn
###if ( "$orb2" == "-orb" ) goto lcore
#if ( "$orb" == "-orb" ) then
# testinput $file.indm error_input
# if ( -e dnlapwdm.error ) rm dnlapwdm.error
# total_exec lapwdm -dn $para $scratchstring
#endif
goto lcore
lapw1c:
testinput $file.in1c error_input
set readHinv0 = $readHinv
if (-e .noHinv) then
echo " case.storeHinv files removed"
set readHinv0 = -noHinv0
rm .noHinv
endif
if (-e .fulldiag) then
echo " full diagonalization forced"
set it0
set readHinv0
rm .fulldiag
endif
if ( $it0 == "-it" ) then
touch ${scratch}$file.vector.old
if( ! $?vec2pratt ) then
foreach i (${scratch}$file.vector*.old)
rm $i
end
vec2old_lapw $para -up >> $dayfile
else
vec2pratt_lapw $para -up >> $dayfile
endif
endif
if ( -e dnlapw1.error ) rm dnlapw1.error
#generates in1-file from :EPL/EPH in case.scf2
# if ($icycle == $in1new) rm $file.broyd1 $file.broyd2
if ($icycle >= $in1new ) then
if (! -e $file.in1c_orig ) cp $file.in1c $file.in1c_orig
write_in1_lapw $write_all -up -c -ql $qlimit >> $dayfile
if($status == 0 ) cp $file.in1cnew $file.in1c
endif
if($?in1orig == '-in1orig') then
if ( -e $file.in1c_orig ) mv $file.in1c_orig $file.in1c
# unset in1orig
endif
total_exec lapw1 $it0 -c -up $para $nohns $orb $readHinv0 $scratchstring
testinput $file.in2cup error_input
### vec2old_lapw $para -updn >> $dayfile # not necessary
foreach i ( $file.energyup* )
if (! -z $i ) then
set new = `echo $i|sed "s/energyup/energydn/"`
set NEW = `echo $i|sed "s/energyup/energyUP/"`
cp $i $NEW
cp $i $new
endif
end
set tau
testinput $file.inm_tau no_tau
set tau=-tau
no_tau:
set vresp
testinput $file.inm_vresp no_vresp
set vresp=-vresp
no_vresp:
!
cp $file.in2cup $file.in2c
if ( -e dnlapw2.error ) rm dnlapw2.error
total_exec lapw2 -c -up $para $vresp $tau $in1orig $orb2 $scratchstring
if ( -e $file.scfdmup ) rm $file.scfdmup
####if ( "$orb2" == "-orb" ) goto lapw1cdn
#if ( "$orb" == "-orb" ) then
# if ( -e dnlapwdm.error ) rm dnlapwdm.error
# testinput $file.indmc error_input
# total_exec lapwdm -c -up $para $scratchstring
#endif
lapw1cdn:
#if (-e .fulldiag) then
# echo " full diagonalization forced"
# set it0
# rm .fulldiag
#endif
if ( $it0 == "-it" ) then
if( ! $?vec2pratt ) then
vec2old_lapw $para -dn >> $dayfile
else
vec2pratt_lapw $para -dn >> $dayfile
endif
endif
if ($icycle >= $in1new ) then
write_in1_lapw $write_all -dn -c -ql $qlimit >> $dayfile
if($status == 0 ) cp $file.in1cnew $file.in1c
endif
total_exec lapw1 $it0 -c -dn $para $nohns $orb $readHinv0 $scratchstring
set it0 = $it
set readHinv0 = $readHinv
testinput $file.in2cdn error_input
### vec2old_lapw $para -dnup >> $dayfile
foreach i ( $file.energydn* )
if (! -z $i ) then
set new = `echo $i|sed "s/energydn/energyup/"`
set NEW = `echo $i|sed "s/energydn/energyDN/"`
cp $i $NEW
cp $i $new
endif
end
cp $file.in2cdn $file.in2c
total_exec lapw2 -c -dn $so $para $vresp $tau $in1orig $orb2 $scratchstring
####if ( "$orb2" == "-orb" ) goto lcore1
#if ( "$orb" == "-orb" ) then
# testinput $file.indmc error_input
# total_exec lapwdm -dn -c $para $scratchstring
#endif
lcore1:
cp $file.in2_fsm $file.in2c
lcore:
testinput $file.inc scf
if ( ! -z $file.incup && -e $file.incup ) then
cp $file.incup $file.inc
echo "spinpolarized $file.incup/dn used" >> $dayfile
endif
if ( -e dnlcore.error ) rm dnlcore.error
total_exec lcore -up $vresp $tau
if ( ! -z $file.incdn && -e $file.incdn ) then
cp $file.incdn $file.inc
endif
total_exec lcore -dn $vresp $tau
rm -f $file.clmscup $file.clmscdn
coresuper:
if ( ! -e .lcore) goto scf
total_exec dstart -lcore -up $para
total_exec dstart -lcore -dn $para
rm $file.clmcorup $file.clmcordn
echo ":LCORE core superposition due to .lcore file" >> $file.scfcup
echo " First and last fourier coefficient of PW representation:" >> $file.scfcup
grep ' 0 0 0' $file.clmscup >> $file.scfcup
tail -1 $file.clmscup>> $file.scfcup
scf:
foreach i ( 0 orbup orbdn orbud 1up 1dn so 2up 2dn dmup dmdn 1sup 1sdn 2sup 2sdn cup cdn )
if (-e $file.scf$i) then
if ("$i" != "dmdn" || "$so" != "-so") cat $file.scf$i >> $file.scf
endif
end
if ( $?eece ) then
mv $file.scf2up $file.scf2up-tmp
mv $file.scf2dn $file.scf2dn-tmp
if( $vresp == '-vresp' ) then
mv $file.vrespvalup $file.vrespvalup-tmp
mv $file.vrespvaldn $file.vrespvaldn-tmp
mv $file.vrespcorup $file.vrespcorup-tmp
mv $file.vrespcordn $file.vrespcordn-tmp
endif
if( $tau == '-tau' ) then
mv $file.tauvalup $file.tauvalup-tmp
mv $file.tauvaldn $file.tauvaldn-tmp
mv $file.taucorup $file.taucorup-tmp
mv $file.taucordn $file.taucordn-tmp
endif
foreach i ( vorbup vorbdn vorbud )
if (-e $file.$i"_old" ) rm $file.$i"_old"
if (-e $file.$i ) cp $file.$i $file.$i"_old" #save last cycle
end
runeece_lapw $so $para $vresp $tau $in1orig -fsm
teststatus
foreach i (vorbup vorbdn vorbud )
if (-e $file.$i"_unmixed" ) rm $file.$i"_unmixed"
if (-e $file.$i ) cp $file.$i $file.$i"_unmixed" #save unmixed dmat
end
mv $file.scf2up $file.scf2upeece
mv $file.scf2dn $file.scf2dneece
mv $file.scf2up-tmp $file.scf2up
mv $file.scf2dn-tmp $file.scf2dn
if( $vresp == '-vresp' ) then
mv $file.vrespvalup $file.vrespvaleeceup
mv $file.vrespvaldn $file.vrespvaleecedn
mv $file.vrespvalup-tmp $file.vrespvalup
mv $file.vrespvaldn-tmp $file.vrespvaldn
mv $file.vrespcorup-tmp $file.vrespcorup
mv $file.vrespcordn-tmp $file.vrespcordn
endif
if( $tau == '-tau' ) then
mv $file.tauvalup $file.tauvaleeceup
mv $file.tauvaldn $file.tauvaleecedn
mv $file.tauvalup-tmp $file.tauvalup
mv $file.tauvaldn-tmp $file.tauvaldn
mv $file.taucorup-tmp $file.taucorup
mv $file.taucordn-tmp $file.taucordn
endif
goto scf1
endif
foreach i (dmatup dmatdn dmatud )
if (-e $file.$i"_unmixed" ) rm $file.$i"_unmixed"
if (-e $file.$i ) cp $file.$i $file.$i"_unmixed" #save the unmixed dmat
end
scf1:
foreach i (clmsum clmup clmdn vspup vspdn vnsup vnsdn )
if (-e $file.$i ) cp $file.$i $file.$i"_old" #save last cycle
end
mixer:
testinput $file.inm error_input
if ( $?orbc ) then
total_exec mixer
else
total_exec mixer $eece1 $orb
endif
cat $file.scfm >> $file.scf
if ( -e .forcedmat ) then
cp $file.dmatup_unmixed $file.dmatup
cp $file.dmatdn_unmixed $file.dmatdn
rm .forcedmat
endif
if ( -e .forceorb ) then
cp $file.vorbup_unmixed $file.vorbup
cp $file.vorbdn_unmixed $file.vorbdn
rm .forceorb
endif
if($?renorm) then
unset renorm
rm $file.broy*
endif
mixer_tau:
testinput $file.inm_tau mixer_vresp
total_exec mixer_tau
grep -e ":MIX " -e ":DIS" $file.scfm_tau | sed 's/:/:TAU/' >> $file.scf
mixer_vresp:
testinput $file.inm_vresp energytest
total_exec mixer_vresp
grep -e ":DIS" -e ":MIX " $file.scfm_vresp | sed 's/:/:VRESP/' >> $file.scf
#total_exec int16
energytest:
#---> output energies
#set EF = `grep 'F E R' $file.scf2 |awk '{printf("%.5f", $NF)}'`
#set ET = `grep 'AL EN' $file.outputm |awk '{printf("%.5f", $NF)}'`
#cat << theend >> $dayfile
#EF $EF
#ET $ET
#theend
#echo $ET > $file.finM
#---> test of energy convergence
#if ($ecut == "0") goto chargetest
set etest = (`$bin/testconv -p :ENE -c $ecut`)
teststatus
echo ":ENERGY convergence: $etest[1-3]" >> $dayfile
if (! $?ec_test) goto chargetest
if ($etest[1]) then
if ($nohns == '-nohns') then
set nohns
echo "NOHNS deactivated by ENERGY convergence" >> $dayfile
else
# set iter = 1
set ec_conv
endif
else
unset ec_conv
endif
chargetest:
#if ($ccut == "0") goto nextiter
set ctest = (`$bin/testconv -p :DIS -c $ccut`)
teststatus
echo ":CHARGE convergence: $ctest[1-3]" >> $dayfile
if (! $?cc_test) goto nextiter
if ($ctest[1]) then
if ($nohns == '-nohns') then
set nohns
echo "NOHNS deactivated by CHARGE convergence" >> $dayfile
else
# set iter = 1
set cc_conv
endif
else
unset cc_conv
endif
#---> output forces
#grep 'FTOT' $file.outputm|awk '{print "FT ",$2,$4,$5,$6}'\
# >> $dayfile
#grep 'FTOT' $file.outputm|awk '{print $4,$5,$6}' \
# >> $file.finM
nextiter:
@ iter --
@ riter --
@ nohns1 --
@ icycle ++
#---> nohns
if (! $nohns1 ) then
set nohns
echo "NOHNS deactivated" >> $dayfile
endif
#---> restart
if (! $riter && -e $file.broyd1) then
echo " restart" >> $dayfile
rm $file.broyd1 $file.broyd2
set riter=$riter_save
endif
foreach i ($tmp) #delete temporary files
if (-e $i) rm $i
end
#output cycle
#printf "%s\n\n" "$iter/$riter to go" >> $dayfile
if (-e .stop) goto stop1
if($?ec_conv && $?cc_conv && $?fc_conv) goto stop
if ($iter) goto cycle #end of sc-cycle
if ( $?f_not_conv ) then
printf "\n> FORCES NOT CONVERGED\n" >> $dayfile
printf "\n> stop\n" >> $dayfile
printf "\n> FORCES NOT CONVERGED\n"
exit 3
endif
if ( ! $?ec_conv ) then
printf "\n> energy in SCF NOT CONVERGED\n" >> $dayfile
printf "\n> stop\n" >> $dayfile
printf "\n> energy in SCF NOT CONVERGED\n"
exit 0
endif
if ( ! $?cc_conv ) then
printf "\n> charge in SCF NOT CONVERGED\n" >> $dayfile
printf "\n> stop\n" >> $dayfile
printf "\n> charge in SCF NOT CONVERGED\n"
exit 0
endif
stop: #normal exit
printf "\n> stop\n" >> $dayfile
printf "\n> stop\n"
exit 0
stop1: #normal exit
printf "\n> stop due to .stop file\n" >> $dayfile
if (-e .stop) rm .stop
printf "\n> stop due to .stop file\n"
exit 1
error_input: #error exit
printf "\n> stop error: the required input file $errin for the next step could not be found\n" >> $dayfile
printf "\n> stop error: the required input file $errin for the next step could not be found\n"
exit 9
error: #error exit
printf "\n> stop error\n" >> $dayfile
printf "\n> stop error\n"
exit 9
help: #help exit
cat << theend
PROGRAM: $0
PURPOSE: running the spinpolarized scf-cycle in WIEN with a
fixed spin moment to be called within the case-directory
has to be located in '$WIENROOT' directory
USAGE: $name [OPTIONS] [FLAGS]
OPTIONS:
-m MOMENT -> fixed mag. moment
-cc LIMIT -> charge convergence LIMIT (0.0001 e)
-ec LIMIT -> energy convergence LIMIT ($ecut Ry)
-fc LIMIT -> force convergence LIMIT (1.0 mRy/a.u.)
default is -ec 0.0001; multiple convergence tests possible
-e PROGRAM -> exit after PROGRAM ($stopafter)
-i NUMBER -> max. NUMBER ($iter) of iterations
-s PROGRAM -> start with PROGRAM ($next)
-r NUMBER -> restart after NUMBER ($riter) iterations (rm *.broyd*)
-nohns NUMBER ->do not use HNS for NUMBER iterations
-in1new N -> create "new" in1 file after N iter (write_in1 using scf2 info)
-ql LIMIT -> select LIMIT ($qlimit) as min.charge for E-L setting in new in1
-scratch dir -> set scratch directory (for vector files)
FLAGS:
-h/-H -> help
-I -> with initialization of in2-files to "TOT"
-NI -> does NOT remove case.broyd* (default: rm *.broyd* after 60 sec)
-p -> run k-points in parallel (needs .machine file [speed:name])
-it -> use iterative diagonalization
-it1 -> use iterative diag. with recreating H_inv (after basis change)
-it2 -> use iterative diag. with reinitialization (after basis change)
-noHinv -> use iterative diag. without H_inv
-vec2pratt -> use vec2pratt instead of vec2old for iterative diag.
-so -> NOT SUPPORTED for FSM
-dm -> calculate the density matrix (when -so is set, but -orb is not)
-eece -> use EECE correction
-orb -> use LDA+U, OP or B-ext correction
-orbc -> use LDA+U correction, but with constant V-matrix
-noorbud -> use LDA+U with crossterms up-dn (needs also -so)
-renorm-> start with mixer and renormalize density
-in1orig-> if present, use case.in1_orig file; do not modify case.in1
CONTROL FILES:
.lcore runs core density superposition producing case.clmsc
.stop stop after SCF cycle
.fulldiag force full diagonalization
.noHinv remove case.storeHinv files
.forceorb using unmixed vorb files
.forcedmat using unmixed dmat files
case.inm_vresp activates calculation of vresp files for meta-GGAs
case.inm_tau activates calculation of tau files for meta-GGAs
case.in0_grr activates a second call of lapw0 (mBJ pot., or E_xc analysis)
ENVIRONMENT VARIBLES:
SCRATCH directory where vectors and help files should go
theend
exit 1
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