mirror of https://github.com/triqs/dft_tools
976 lines
29 KiB
Tcsh
Executable File
976 lines
29 KiB
Tcsh
Executable File
#!/bin/csh -f
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hup
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unalias rm
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set name = $0
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set bin = $name:h #directory of WIEN-executables
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if !(-d $bin) set bin = .
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set name = $name:t #name of this script-file
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set logfile = :log
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set tmp = (:$name) #temporary files
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set scratch = # set directory for vectors and help files
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if ($?SCRATCH) then #if envronment SCRATCH is set
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set scratch=`echo $SCRATCH | sed -e 's/\/$//'`/ #set $scratch to that value
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endif
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#---> functions & subroutines
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alias testinput 'set errin="\!:1";if (! -e \!:1 || -z \!:1) goto \!:2'
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alias teststatus 'if ($status) goto error'
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alias testerror 'if ( -e \!:1.error && ! -z \!:1.error) goto error'
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alias teststop 'if (\!:1 == $stopafter ) goto stop'
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alias cleandayfile 'grep -v "\[" $dayfile >.tmp;'\
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'mv .tmp $dayfile'
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alias output 'set date = `date +"(%T)"`;'\
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'printf "> %s\t%s " "\!:*" "$date" >> $dayfile'
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alias exec '($bin/x \!:*) >> $dayfile;'\
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'teststatus'
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alias total_exec 'output \!:*;'\
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'exec \!:*;'\
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'cleandayfile;'\
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'testerror \!:1;'\
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'testerror up\!:1;'\
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'testerror dn\!:1;'\
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'teststop \!:1'
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alias TOTtoFOR 'sed "s/TOT/FOR/" \!:1 > $tmp;'\
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'mv $tmp \!:1'
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alias FORtoTOT 'sed "s/FOR/TOT/" \!:1 > $tmp;'\
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'mv $tmp \!:1'
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alias IPRINT_inc 'sed "s/0 NUMBER/1 NUMBER/g" \!:1 > $tmp;'\
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'mv $tmp \!:1'
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#---> default parameters
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set ccut = 0.0000 #upper limit for charge convergence
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set fcut = 0 #upper limit for force convergence
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set ecut = 0.0001 #upper limit for energy convergence
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unset ec_conv
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set cc_conv
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set fc_conv
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set ec_test
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unset ec_test1
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unset cc_test
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unset fc_test
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set iter = 40 #maximum number of iterations
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set riter = 99 #restart after $riter iterations
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set stopafter #stop after $stopafter
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set next #set -> start cycle with $next
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set qlimit = 0.05 #set -> writes E-L in new in1 when qlimit is fulfilled
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set in1new = 999
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set write_all = -ef # new default: -in1ef is activated (version 10.1)
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set para
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set nohns
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set nohns1 = 0
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set it
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set readHinv
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unset vec2pratt
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set it0
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set itnum=0
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set itnum1=0
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set complex
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set complex2
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set cmplx
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set cmplx2
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set so
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set orb
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set broyd
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set eece1
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unset eece
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unset orbc
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unset orbdu
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unset dm
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set ctest=(0 0 0)
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set etest=(0 0 0)
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set msrcount=0
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# QDMFT
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set qdmft
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set hf
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set diaghf
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set nonself
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set noibz
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set newklist
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set redklist
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set NSLOTS = 1
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# END QDMFT
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#---> default flags
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unset renorm
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set in1orig
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unset force #set -> force-calculation after self-consistency
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unset f_not_conv
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unset help #set -> help output
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#unset complex #set -> complex calculation
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unset init #set -> switches initially set to total energy calc.
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unset lcore #set -> core density superposition
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#---> handling of input options
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echo "> ($name) options: $argv" >> $logfile
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alias sb 'shift; breaksw' #definition used in switch
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while ($#argv)
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switch ($1)
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case -[H|h]:
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set help; sb
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case -so:
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set complex2 = c
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set cmplx2 = -c
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set so = -so; sb
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case -nohns:
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set nohns = -nohns; shift; set nohns1 = $1;sb
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case -dm:
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set dm; sb
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case -orb:
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set orb = -orb; sb
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case -orbc:
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set orbc
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set orb = -orb; sb
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case -eece:
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set eece
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set eece1 = -eece
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set orbc
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set orb = -orb; sb
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case -orbdu:
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set orbdu
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set orb = -orb; sb
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case -it:
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set itnum = 99; set it = -it; set it0 = -it; sb
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case -it1:
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set itnum = 99; set it = -it; set it0 = -it; touch .noHinv; sb
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case -it2:
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set itnum = 99; set it = -it; set it0 = -it; touch .fulldiag; sb
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case -noHinv:
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set itnum = 99; set it = -it; set it0 = -it; set readHinv = -noHinv; sb
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case -vec2pratt:
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set vec2pratt; sb
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case -p:
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set para = -p; sb
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case -I:
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set init; sb
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case -NI:
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unset broyd; sb
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case -e:
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shift; set stopafter = $1; sb
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case -cc:
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shift; set ccut = $1; set cc_test;unset cc_conv; sb
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case -ec:
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shift; set ecut = $1; set ec_test1;unset ec_conv; sb
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case -fc:
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shift; set f_not_conv; set fcut = $1; set fc_test;unset fc_conv; sb
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case -ql:
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shift; set qlimit = $1; sb
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case -in1ef:
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set in1new = -1;set write_all = -ef; sb
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case -in1new:
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shift; set in1new = $1;set write_all; sb
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case -in1orig:
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set in1orig = -in1orig; set in1new = 999; sb
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case -renorm:
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set renorm; set next=scf1; sb
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case -i:
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shift; set iter = $1; sb
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case -r:
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shift; set riter = $1; sb
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case -s:
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shift; set next = $1; sb
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# QDMFT
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case -qdmft:
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set qdmft=-qdmft; shift; set NSLOTS = $1; sb
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# END QDMFT
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case -hf:
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set hf = -hf; sb
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case -diaghf:
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set diaghf = -diaghf; set hf = -hf; set iter = 1; sb
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case -nonself:
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set nonself = -nonself; set hf = -hf; set iter = 1; sb
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case -noibz:
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set noibz = -noibz; sb
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case -newklist:
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set newklist = -newklist; set hf = -hf; sb
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case -redklist:
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set redklist = -redklist; set hf = -hf; sb
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default:
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echo "ERROR: option $1 does not exist\!"; sb
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endsw
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end
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if ($?help) goto help
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if($?cc_test) then
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unset ec_test;set ec_conv
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endif
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if($?fc_test) then
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unset ec_test;set ec_conv
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endif
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if($?ec_test1) then
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set ec_test;unset ec_conv
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endif
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if(! $?ec_test) then
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set ecut=0
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endif
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#---> path- and file-names
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set file = `pwd`
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set file = $file:t #tail of file-names
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set dayfile = $file.dayfile #main output-file
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#---> starting out
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printf "\nCalculating $file in `pwd`\non `hostname` with PID $$\n" > $dayfile
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echo "using `cat $WIENROOT/VERSION` in $WIENROOT" >> $dayfile
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printf "\n:LABEL1: Calculations in `pwd`\n:LABEL2: on `hostname` at `date`\n" >> $file.scf
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echo ":LABEL3: using `cat $WIENROOT/VERSION` in $WIENROOT" >> $file.scf
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if ( "$so" == "-so" && "$hf" == "-hf") then
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echo "Hartree-Fock and spin-orbit coupling not supported yet. STOP"
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echo "Hartree-Fock and spin-orbit coupling not supported yet. STOP" >> $file.dayfile
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exit 9
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endif
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if ( "$hf" == "-hf") then
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if (-e $file.corewfup) rm $file.corewfup
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if (-e $file.corewfdn) rm $file.corewfdn
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IPRINT_inc $file.inc # modify IPRINT switch in case.inc
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if ( ! -z $file.incup && -e $file.incup ) then
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IPRINT_inc $file.incup
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IPRINT_inc $file.incdn
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endif
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endif
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#---> complex
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if ((-e $file.in1c) && !(-z $file.in1c)) then
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set complex = c
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set complex2 = c
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set cmplx = -c
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set cmplx2 = -c
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endif
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set vresp
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testinput $file.inm_vresp no_vresp
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set vresp=-vresp
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no_vresp:
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# set iter/riter to 999 when MSR1a/MSECa is used
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set testmsr=`head -1 $file.inm | grep "MSR[12]a" | cut -c1-3`
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set testmsr1=`head -1 $file.inm | grep "MSECa" | cut -c1-5`
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if($testmsr1 == 'MSECa') set testmsr=MSR
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if ($testmsr == 'MSR') then
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if($riter == "99") set riter=999
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if($iter == "40") set iter=999
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foreach i ($file.in2*)
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TOTtoFOR $i #switch FOR-label
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echo changing $i
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end
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if (! -e $file.inM && ! -z $file.inM ) then
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x pairhess
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echo $file.inM and .minrestart have been created by pairhess >>$dayfile
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endif
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endif
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if ($next != "") goto start #start with optional program
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set next = lapw0 #default start with lstart
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if !(-e $file.clmsum) then
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if (-e $file.clmsum_old) then
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cp $file.clmsum_old $file.clmsum
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else
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echo 'no' $file'.clmsum(_old) file found, which is necessary for lapw0 \!'
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echo 'no' $file'.clmsum(_old) file found, which is necessary for lapw0 \!'\
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>>$dayfile
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goto error
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endif
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endif
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if ($?broyd) then
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if (-e $file.broyd1) then
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echo "$file.broyd* files present \! You did not save_lapw a previous clculation."
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echo "You have 60 seconds to kill this job ( ^C or kill $$ )"
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echo "or the script will rm *.broyd* and continue (use -NI to avoid automatic rm)"
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sleep 60
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rm *.broyd*
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echo "$file.broyd* files removed \!" >> $dayfile
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endif
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endif
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start: #initalization of in2-files
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if ($?init && $testmsr != 'MSR') then
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foreach i ($file.in2*)
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sed "1s/[A-Z]..../TOT /" $i > $tmp
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mv $tmp $i
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end
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endif
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set icycle=1
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set riter_save=$riter
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printf "\n\n start \t(%s) " "`date`" >> $dayfile
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#goto mixer only if clmval file is present
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if ($next == "scf1") then
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if !(-e $file.clmvalup) then
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set next = lapw0
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endif
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endif
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echo "with $next ($iter/$riter to go)" >> $dayfile
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goto $next
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cycle: #begin of sc-cycle
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nohup echo in cycle $icycle " ETEST: $etest[3] CTEST: $ctest[3]"
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hup
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if ($it == '-it' ) then
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set ittest=`echo "$icycle / $itnum * $itnum "| bc`
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if ( $ittest == $icycle ) touch .fulldiag
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endif
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lapw0:
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printf "\n cycle $icycle \t(%s) \t(%s)\n\n" "`date`" "$iter/$riter to go" >> $dayfile
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testinput $file.in0_grr cont_lapw0
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total_exec lapw0 -grr $para
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cont_lapw0:
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testinput $file.in0 error_input
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#fix for NFS bug
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touch $file.vspup $file.vspdn $file.vnsup $file.vnsdn
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rm $file.vspup $file.vspdn $file.vnsup $file.vnsdn
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total_exec lapw0 $para
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if ($fcut == "0") goto orb
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set f_exist=`grep :FHF $file.scf0`
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if ($#f_exist == 0 ) then
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set fcut=0
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set fc_conv
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echo Force-convergence not possible. Forces not present.
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echo Force-convergence not possible. Forces not present.>> $dayfile
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if($?ec_test) goto orb
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if($?cc_test) goto orb
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goto error
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endif
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#---> test of force-convergence for all forces
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if !(-e $file.scf) goto orb
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if(! $?ec_conv) goto orb
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if(! $?cc_conv) goto orb
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set natom=`head -2 $file.struct |tail -1 |cut -c28-30`
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#set natom = `grep UNITCELL $file.output0 |awk '{print $NF}'`
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set iatom = 1
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set ftest = (1 0)
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grep :FOR $file.scf >test_forces.scf
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while ($iatom <= $natom) #cycle over all atoms
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set itest=$iatom
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@ itest ++
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testinput $file.inM cont_force_test
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set atest=`head -$itest $file.inM |tail -1`
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set itest=`echo " $atest[1] + $atest[2] + $atest[3]"|bc`
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if ( $itest == '0' ) goto skipforce
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cont_force_test:
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if ($iatom <= 9) then
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set test = (`$bin/testconv -p :FOR00$iatom -c $fcut -f test_forces`)
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else if ($iatom <= 99) then
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set test = (`$bin/testconv -p :FOR0$iatom -c $fcut -f test_forces`)
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else
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set test = (`$bin/testconv -p :FOR$iatom -c $fcut -f test_forces`)
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endif
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if !($test[1]) set ftest[1] = 0
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set ftest[2] = $test[2]
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set ftest = ($ftest $test[3] $test[4])
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skipforce:
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@ iatom ++
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end
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rm test_forces.scf
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echo ":FORCE convergence:" $ftest[1-] >> $dayfile
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if ($ftest[1]) then #force convergenced
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if ($nohns == '-nohns') then #force convergenced
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set nohns
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echo "NOHNS deactivated by FORCE convergence" >> $dayfile
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else
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# set iter = 1
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if(! $?ec_conv) goto orb
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if(! $?cc_conv) goto orb
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set fc_conv
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unset f_not_conv
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foreach i ($file.in2*)
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TOTtoFOR $i #switch FOR-label
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end
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endif
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else
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unset fc_conv
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endif
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orb:
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foreach i (dmatup dmatdn dmatud )
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if (-e $file.$i"_old" ) rm $file.$i"_old"
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if (-e $file.$i ) cp $file.$i $file.$i"_old" #save this cycle for next
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end
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if ( -e $file.scforbup ) rm $file.scforbup
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if ( -e $file.scforbdn ) rm $file.scforbdn
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if ( -e $file.scforbdu ) rm $file.scforbdu
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if ( -e $file.vorbdu ) rm $file.vorbdu
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if ( "$orb" != "-orb" ) goto lapw1
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if ( $?orbc ) goto lapw1
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if (! -e $file.dmatup || -z $file.dmatup ) then
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set renorm
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goto lapw1
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endif
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testinput $file.inorb error_input
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total_exec orb -up $para
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total_exec orb -dn $para
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if ( "$so" == "-so" && ! -z $file.dmatud && -e $file.dmatud ) then
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if( $?orbdu ) then
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total_exec orb -du $para
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# vorbdu seems unphysical large, so we use it only with -orbdu switch)
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endif
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endif
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lapw1:
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testinput $file.in1$complex error_input
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set readHinv0 = $readHinv
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if (-e .noHinv) then
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echo " case.storeHinv files removed"
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set readHinv0 = -noHinv0
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rm .noHinv
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endif
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if (-e .fulldiag) then
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echo " full diagonalization forced"
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set it0
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set readHinv0
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rm .fulldiag
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touch ${scratch}$file.vector.old
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rm ${scratch}$file.vector*.old
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endif
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if ( $it0 == "-it" ) then
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touch ${scratch}$file.vector.old
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if( ! $?vec2pratt ) then
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foreach i (${scratch}$file.vector*.old)
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rm $i
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end
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vec2old_lapw $para -up >> $dayfile
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vec2old_lapw $para -dn >> $dayfile
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else
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vec2pratt_lapw $para -up >> $dayfile
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vec2pratt_lapw $para -dn >> $dayfile
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endif
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endif
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if ( -e dnlapw1.error ) rm dnlapw1.error
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if ( $hf == "-hf" ) then
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if ((-e $file.vectorhfup) && !(-z $file.vectorhfup) && \
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(-e $file.vectorhfdn) && !(-z $file.vectorhfdn)) then
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mv $file.vectorhfup $file.vectorhfup_old
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mv $file.vectorhfdn $file.vectorhfdn_old
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if (!(-e $file.weighhfup) || (-z $file.weighhfup) || \
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!(-e $file.weighhfdn) || (-z $file.weighhfdn)) then
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mv $file.energyhfup $file.tmp_energyhfup
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mv $file.energyhfdn $file.tmp_energyhfdn
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endif
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else if ((-e $file.vectorhfup_old) && !(-z $file.vectorhfup_old) && \
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(-e $file.vectorhfdn_old) && !(-z $file.vectorhfdn_old)) then
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if (!(-e $file.weighhfup) || (-z $file.weighhfup) || \
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!(-e $file.weighhfdn) || (-z $file.weighhfdn)) then
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mv $file.energyhfup $file.tmp_energyhfup
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mv $file.energyhfdn $file.tmp_energyhfdn
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|
endif
|
|
else
|
|
cp $file.kgen_fbz $file.kgen
|
|
cp $file.klist_fbz $file.klist
|
|
total_exec lapw1 $it0 -up $nohns $readHinv0 $cmplx
|
|
total_exec lapw1 $it0 -dn $nohns $readHinv0 $cmplx
|
|
mv $file.vectorup $file.vectorhfup_old
|
|
mv $file.vectordn $file.vectorhfdn_old
|
|
mv $file.energyup $file.tmp_energyhfup
|
|
mv $file.energydn $file.tmp_energyhfdn
|
|
if (-e $file.weighhfup) rm $file.weighhfup
|
|
if (-e $file.weighhfdn) rm $file.weighhfdn
|
|
endif
|
|
cp $file.kgen_ibz $file.kgen
|
|
cp $file.klist_ibz $file.klist
|
|
if (!(-e $file.vspup_old) || (-z $file.vspup_old) || \
|
|
!(-e $file.vspdn_old) || (-z $file.vspdn_old)) then
|
|
cp $file.vspup $file.vspup_old
|
|
cp $file.vspdn $file.vspdn_old
|
|
endif
|
|
endif
|
|
|
|
#generates in1-file from :EPL/EPH in case.scf2
|
|
# if ($icycle == $in1new) rm $file.broyd1 $file.broyd2
|
|
if ($icycle >= $in1new ) then
|
|
if (! -e $file.in1${complex}_orig ) cp $file.in1${complex} $file.in1${complex}_orig
|
|
write_in1_lapw $write_all -up -ql $qlimit ${cmplx} >> $dayfile
|
|
if($status == 0 ) cp $file.in1${complex}new $file.in1${complex}
|
|
endif
|
|
if($?in1orig == '-in1orig') then
|
|
if ( -e $file.in1${complex}_orig ) mv $file.in1${complex}_orig $file.in1${complex}
|
|
# unset in1orig
|
|
endif
|
|
if ( "$so" == "-so" ) then
|
|
total_exec lapw1 $it0 -up $para $nohns $readHinv0 $cmplx
|
|
else
|
|
total_exec lapw1 $it0 -up $para $nohns $orb $readHinv0 $cmplx
|
|
endif
|
|
if ($icycle >= $in1new ) then
|
|
write_in1_lapw $write_all -dn -ql $qlimit ${cmplx}>> $dayfile
|
|
if($status == 0 ) cp $file.in1${complex}new $file.in1${complex}
|
|
endif
|
|
if ( "$so" == "-so" ) then
|
|
total_exec lapw1 $it0 -dn $para $nohns $readHinv0 $cmplx
|
|
else
|
|
total_exec lapw1 $it0 -dn $para $nohns $orb $readHinv0 $cmplx
|
|
endif
|
|
set it0 = $it
|
|
set readHinv0 = $readHinv
|
|
|
|
lapwso:
|
|
if ( -e $file.scfso ) rm $file.scfso
|
|
if ( "$so" == "-so" ) then
|
|
testinput $file.inso error_input
|
|
total_exec lapwso -up $orb $para $cmplx
|
|
endif
|
|
|
|
lapw2:
|
|
testinput $file.in2$complex2 error_input
|
|
if ( -e dnlapw2.error ) rm dnlapw2.error
|
|
if ( $hf == "-hf" ) then
|
|
if (!(-e $file.weighhfup) || (-z $file.weighhfup) || \
|
|
!(-e $file.weighhfdn) || (-z $file.weighhfdn)) then
|
|
cp $file.kgen_fbz $file.kgen
|
|
cp $file.klist_fbz $file.klist
|
|
if (-e $file.vectorup) mv $file.vectorup $file.vectorup_save
|
|
if (-e $file.vectordn) mv $file.vectordn $file.vectordn_save
|
|
mv $file.vectorhfup_old $file.vectorup
|
|
mv $file.vectorhfdn_old $file.vectordn
|
|
if (-e $file.energyup) mv $file.energyup $file.energyup_save
|
|
if (-e $file.energydn) mv $file.energydn $file.energydn_save
|
|
mv $file.tmp_energyhfup $file.energyup
|
|
mv $file.tmp_energyhfdn $file.energydn
|
|
total_exec lapw2 -up $vresp $in1orig $cmplx2
|
|
total_exec lapw2 -dn $vresp $in1orig $cmplx2
|
|
mv $file.weighup $file.weighhfup
|
|
mv $file.weighdn $file.weighhfdn
|
|
mv $file.vectorup $file.vectorhfup_old
|
|
mv $file.vectordn $file.vectorhfdn_old
|
|
if (-e $file.vectorup_save) mv $file.vectorup_save $file.vectorup
|
|
if (-e $file.vectordn_save) mv $file.vectordn_save $file.vectordn
|
|
mv $file.energyup $file.energyhfup
|
|
mv $file.energydn $file.energyhfdn
|
|
if (-e $file.energyup_save) mv $file.energyup_save $file.energyup
|
|
if (-e $file.energydn_save) mv $file.energydn_save $file.energydn
|
|
cp $file.kgen_ibz $file.kgen
|
|
cp $file.klist_ibz $file.klist
|
|
endif
|
|
endif
|
|
#QDMFT
|
|
if ( "$qdmft" == "-qdmft" ) then
|
|
total_exec lapw2 -up $para $vresp -almd $cmplx2 $so
|
|
total_exec lapw2 -dn $para $vresp -almd $cmplx2 $so
|
|
dmftproj $so -sp
|
|
# pytriqs call
|
|
printf "\n> ERROR: Insert a correct call of pytriqs (with mpi wrapper, if needed) in runsp_triqs Wien2k script\n" >> $dayfile
|
|
printf "\n> stop\n" >> $dayfile
|
|
printf "\n> ERROR: Insert a correct call of pytriqs (with mpi wrapper, if needed) in runsp_triqs Wien2k script\n"
|
|
exit 0
|
|
# to call pytriqs uncomment and modify the line below to adapt it to your system
|
|
# the number of core is in NSLOTS variable
|
|
#mpprun --force-mpi=openmpi/1.3.2-i110074 /home/x_leopo/TRIQS_segment/triqs_install/bin/pytriqs $file.py
|
|
total_exec lapw2 -up $para $vresp -qdmft $cmplx2 $so
|
|
total_exec lapw2 -dn $para $vresp -qdmft $cmplx2 $so
|
|
else
|
|
total_exec lapw2 -up $para $vresp $in1orig $cmplx2 $so
|
|
total_exec lapw2 -dn $para $vresp $in1orig $cmplx2 $so
|
|
if ( $hf == "-hf" ) then
|
|
sed 's/:SUM/:SLSUM/g' < $file.scf2up > $file.scf2up_tmp
|
|
mv $file.scf2up_tmp $file.scf2up
|
|
mv $file.clmvalup $file.clmvalslup
|
|
if ( -e $file.scfhfup_1 ) rm $file.scfhfup_*
|
|
sed 's/:SUM/:SLSUM/g' < $file.scf2dn > $file.scf2dn_tmp
|
|
mv $file.scf2dn_tmp $file.scf2dn
|
|
mv $file.clmvaldn $file.clmvalsldn
|
|
if ( -e $file.scfhfdn_1 ) rm $file.scfhfdn_*
|
|
endif
|
|
endif
|
|
# END QDMFT
|
|
|
|
rm -f $file.clmscup $file.clmscdn
|
|
|
|
if ( $hf == "-hf" ) goto hf
|
|
|
|
lapwdm:
|
|
if ( -e $file.scfdmup ) rm $file.scfdmup
|
|
if ( -e $file.scfdmdn ) rm $file.scfdmdn
|
|
if ( ! $?dm ) then
|
|
if ( "$orb" != "-orb" ) goto lapw1s
|
|
if ( $?orbc ) goto lapw1s
|
|
endif
|
|
#if ( "$so" == "-so" ) goto lapwdmc
|
|
testinput $file.indm$complex2 error_input
|
|
if ( -e dnlapwdm.error ) rm dnlapwdm.error
|
|
total_exec lapwdm -up $para $cmplx2 $so
|
|
if ( "$so" != "-so" ) then
|
|
total_exec lapwdm -dn $para $cmplx2 $so
|
|
endif
|
|
lapw1s:
|
|
testinput $file.in1${complex}s lcore
|
|
total_exec lapw1 -sc -up $para $nohns $orb $readHinv0 $cmplx
|
|
total_exec lapw1 -sc -dn $para $nohns $orb $readHinv0 $cmplx
|
|
|
|
lapw2s:
|
|
testinput $file.in2${complex2}s error_input
|
|
total_exec lapw2 -sc -up $para $vresp $in1orig $cmplx2
|
|
total_exec lapw2 -sc -dn $para $vresp $in1orig $cmplx2
|
|
goto lcore
|
|
|
|
hf:
|
|
testinput $file.inhf error_input
|
|
if (-e dnhf.error) rm dnhf.error
|
|
if (!(-e $file.corewfup) || (-z $file.corewfup)) then
|
|
total_exec lcore -up
|
|
total_exec lcore -dn
|
|
endif
|
|
total_exec hf -up $diaghf $nonself $noibz $newklist $redklist $para $cmplx
|
|
total_exec hf -dn $diaghf $nonself $noibz $newklist $redklist $para $cmplx
|
|
|
|
lapw2hf:
|
|
testinput $file.in2$complex2 error_input
|
|
cp $file.kgen_fbz $file.kgen
|
|
cp $file.klist_fbz $file.klist
|
|
total_exec lapw2 -up -hf $vresp $in1orig $cmplx2
|
|
total_exec lapw2 -dn -hf $vresp $in1orig $cmplx2
|
|
cp $file.kgen_ibz $file.kgen
|
|
cp $file.klist_ibz $file.klist
|
|
|
|
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
|
|
if ( ! -z $file.incdn && -e $file.incdn ) then
|
|
cp $file.incdn $file.inc
|
|
endif
|
|
total_exec lcore -dn
|
|
|
|
coresuper:
|
|
if ( ! -e .lcore) goto scf
|
|
total_exec dstart -lcore -up
|
|
total_exec dstart -lcore -dn
|
|
rm $file.clmcorup $file.clmcordn
|
|
|
|
scf:
|
|
if ( $hf == "-hf" ) then
|
|
foreach i ( 0 0_grr orbup orbdn orbdu 1up 1dn so 2up 2dn dmup dmdn 1sup 1sdn 2sup 2sdn cup cdn hfup hfdn 2hfup 2hfdn )
|
|
if (-e $file.scf$i) then
|
|
if ("$i" != "dmdn" || "$so" != "-so") cat $file.scf$i >> $file.scf
|
|
endif
|
|
end
|
|
else
|
|
foreach i ( 0 orbup orbdn orbdu 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
|
|
endif
|
|
|
|
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
|
|
foreach i ( vorbup vorbdn vorbdu )
|
|
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
|
|
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
|
|
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 >> $file.scf
|
|
|
|
if($?renorm) then
|
|
unset renorm
|
|
rm $file.broy*
|
|
endif
|
|
|
|
mixer_vresp:
|
|
testinput $file.inm_vresp energytest
|
|
total_exec mixer_vresp
|
|
grep -e "CTO " -e NEC $file.outputm_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" >> $dayfile
|
|
else
|
|
# set iter = 1
|
|
set cc_conv
|
|
endif
|
|
else
|
|
unset cc_conv
|
|
endif
|
|
|
|
# check F-condition for MSR1a mode
|
|
if ($testmsr == 'MSR') then
|
|
set msrtest =(`grep :FRMS $file.scf |tail -1` )
|
|
if ($#msrtest >= 13 ) then
|
|
echo msrcount $msrcount msrtest $msrtest[13]
|
|
# Trap silly early convergene with "minimum-requests"
|
|
set etest2 = (`$bin/testconv -p :ENE -c 0.001`)
|
|
if ( $etest2[1] == '0')set msrtest[13]='F'
|
|
set ctest2 = (`$bin/testconv -p :DIS -c 0.01`)
|
|
if ( $ctest2[1] == '0')set msrtest[13]='F'
|
|
#
|
|
if ($msrtest[13] == 'T') then
|
|
#change in case.inm MSR1a/MSECa to MSR1/MSEC3, rm *.bro*, unset testmsr
|
|
@ msrcount ++
|
|
if($msrcount == 3) then
|
|
sed "1s/MSR1a/MSR1 /" $file.inm >$file.inm_tmp
|
|
sed "1s/MSECa/MSEC3/" $file.inm_tmp >$file.inm
|
|
rm *.broy* $file.inm_tmp
|
|
set a=`grep -e GREED *scfm | tail -1 | cut -c 50-55`
|
|
set b=`echo "scale=5; if( $a/2 > 0.05) $a/2 else 0.05 " |bc -l`
|
|
echo $b > .msec
|
|
echo "MSR1a/MSECa changed to MSR1/MSEC3 in $file.inm, relaxing only electrons" >> $dayfile
|
|
set testmsr
|
|
endif
|
|
else
|
|
set msrcount=0
|
|
endif
|
|
endif
|
|
endif
|
|
|
|
#---> output forces
|
|
#grep 'FTOT' $file.outputm|awk '{print "FT ",$2,$4,$5,$6}'\
|
|
# >> $dayfile
|
|
#grep 'FTOT' $file.outputm|awk '{print $4,$5,$6}' \
|
|
# >> $file.finM
|
|
|
|
nextiter:
|
|
@ iter --
|
|
@ riter --
|
|
@ nohns1 --
|
|
@ icycle ++
|
|
|
|
if ($icycle == 2) set newklist
|
|
|
|
#---> 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" >> $dayfile
|
|
if (-e .stop) goto stop1
|
|
if ($testmsr == 'MSR' && -e .minstop) then
|
|
sed "1s/MSR1a/MSR1 /" $file.inm >$file.inm_tmp
|
|
sed "1s/MSECa/MSEC3/" $file.inm_tmp >$file.inm
|
|
rm *.broy* $file.inm_tmp
|
|
set a=`grep -e GREED *scfm | tail -1 | cut -c 50-55`
|
|
set b=`echo "scale=5; if( $a/2 > 0.05) $a/2 else 0.05 " |bc -l`
|
|
echo $b > .msec
|
|
echo "MSR1a/MSECa changed to MSR1/MSEC3 in $file.inm, relaxing only electrons" >> $dayfile
|
|
set testmsr
|
|
endif
|
|
|
|
|
|
if($?ec_conv && $?cc_conv && $?fc_conv && ($testmsr == '')) 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"
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exit 0
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stop1: #normal exit
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|
printf "\n> stop due to .stop file\n" >> $dayfile
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|
if (-e .stop) rm .stop
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|
printf "\n> stop due to .stop file\n"
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|
exit 1
|
|
|
|
error_input: #error exit
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|
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
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|
|
|
error: #error exit
|
|
printf "\n> stop error\n" >> $dayfile
|
|
printf "\n> stop error\n"
|
|
exit 9
|
|
|
|
help: #help exit
|
|
cat << theend
|
|
|
|
PROGRAM: $0
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|
|
|
PURPOSE: running the spinpolarized scf-cycle in WIEN
|
|
to be called within the case-directory
|
|
has to be located in '$WIENROOT' directory
|
|
|
|
USAGE: $name [OPTIONS] [FLAGS]
|
|
|
|
OPTIONS:
|
|
-cc LIMIT -> charge convergence LIMIT (0.0001 e)
|
|
-ec LIMIT -> energy convergence LIMIT ($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
|
|
-qdmft NP -> including DMFT from Aichhorn/Georges/Biermann running on NP proc
|
|
|
|
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 -> run SCF including spin-orbit coupling
|
|
-dm -> calculate the density matrix (when -so is set, but -orb is not)
|
|
-eece -> use "ecact exchange+hybrid" methods
|
|
-orb -> use LDA+U, OP or B-ext correction
|
|
-orbc -> use LDA+U correction, but with constant V-matrix
|
|
-orbdu -> 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
|
|
-hf -> HF/hybrid-DFT calculation
|
|
-diaghf -> non-selfconsistent HF with diagonal HF only (only e_i)
|
|
-nonself -> non-selfconsistent HF/hybrid-DFT calculation (only E_x(HF))
|
|
-newklist -> HF/hybrid-DFT calculation starting from a different k-mesh
|
|
-redklist -> HF/hybrid-DFT calculation with a reduced k-mesh for the potential
|
|
|
|
CONTROL FILES:
|
|
.lcore runs core density superposition producing case.clmsc
|
|
.stop stop after SCF cycle
|
|
.minstop stops MSR1a minimization and changes to MSR1
|
|
.fulldiag force full diagonalization
|
|
.noHinv remove case.storeHinv files
|
|
case.inm_vresp activates calculation of vresp 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
|
|
|
|
|