Dear Prof. Peter and experts I tried to run DFT(PBE)+U calculation for hexagonal AgAlO2 structure. 1. Initialised without any problem.
2. runsp_lapw -orb -ec 0.0001 -cc 0.0005 -i 2 -fc 2 works fine but if I run 3. runsp_c_lapw -orb -ec 0.0001 -cc 0.0005 -i 2 -fc 2 gave me two problems: A. Vec2old_LAPW command not found and, B. hup: Command not found. LAPW0 END ORB END ORB END LAPW1 END LAPW2 END LAPWDM END CORE END CORE END MIXER END Unmatched ". MIXER END Unmatched ". in cycle 2 ******** I looked over the mailing list and found some useful comments: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12477.html https://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg10650.html I installed "tcsh" and rerun the calculation in a fresh directory. Now the problem number A. Vec2old_LAPW command not found has gone (I do not thing it is related to tcsh issue as on another mechine I did not observe it). But the problem number B. Unmatched ". is still occuring. Forther digging the mailing list suggested to do the following: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12468.html csh -v $WIENROOT/run_lapw -NI -i 1 kcbhamu@Lenovo-B570:~/wien_work/test_case/AAO_LU_50$ csh -v $WIENROOT/run_lapw -NI -i 1 the out put of this command is this (I do not understand what is mean by this output) and I see and error message at the bottom: hup hup: Command not found. unalias rm unalias mv set nonomatch set name = $0 set bin = $name:h if ! ( -d $bin ) set bin = . set name = $name:t set logfile = :log set tmp = ( :$name ) set scratch = set scratchstring = if ( $?SCRATCH ) then set scratch=`echo $SCRATCH | sed -e 's/\/$//'`/ endif set file = `pwd` set file = $file:t set dayfile = $file.dayfile alias testinput 'set errin="!:1";if (! -e !:1 || -z !:1) goto !:2' alias teststatus 'if ($status) goto error' alias testerror 'if (! -z !:1.error) goto error' alias teststop 'if (!:1 == $stopafter ) goto stop' alias cleandayfile 'grep -v "\[" $dayfile >.tmp;' 'mv .tmp $dayfile' alias output 'set date = `date +"(%T)"`;' 'printf "> %s\t%s " "!:*" "$date" >> $dayfile' alias exec '($bin/x !:*) >> $dayfile;' 'teststatus' alias total_exec 'output !:*;' 'exec !:*;' 'cleandayfile;' 'testerror !:1;' 'teststop !:1' alias TOTtoFOR 'sed "s/TOT/FOR/" !:1 > $tmp;' 'mv $tmp !:1' alias FORtoTOT 'sed "s/FOR/TOT/" !:1 > $tmp;' 'mv $tmp !:1' alias IPRINT_inc 'sed "s/0 NUMBER/1 NUMBER/g" !:1 > .case.inc;' 'mv .case.inc !:1' set ccut = 0.0000 set fcut = 0 set ecut = 0.0001 unset ec_conv set cc_conv set fc_conv set ec_test unset ec_test1 unset cc_test unset fc_test set iter = 40 set riter = 99 set stopafter set next set qlimit = 0.05 set in1new = 999 set write_all = -ef set para set nohns set nohns1 = 0 set it set readHinv set it0 unset vec2pratt set itnum=0 set itnum1=0 set so set complex set complex2 set cmplx set cmplx2 set broyd set ctest= ( 0 0 0 ) set etest= ( 0 0 0 ) set msrcount=0 set firstcheck set qdmft set hf set diaghf set nonself set noibz set newklist set redklist set gw set dftd3 set NSLOTS = 1 unset renorm set in1orig unset force unset f_not_conv unset help unset init echo "> ($name) options: $argv" >> $logfile set commandline=`echo "$name $argv " ` alias sb 'shift; breaksw' while ( $#argv ) switch ( $1 ) unset broyd ; sb end while ( $#argv ) switch ( $1 ) shift ; set iter = $1 ; sb end while ( $#argv ) if ( $?help ) goto help if ( $?cc_test ) then if ( $?fc_test ) then if ( $?ec_test1 ) then if ( ! $?ec_test ) then printf "\nCalculating $file in `pwd`\non `hostname` with PID $$\n" > $dayfile echo "using `cat $WIENROOT/VERSION` in $WIENROOT" >> $dayfile printf "\n:LABEL1: Calculations in `pwd`\n:LABEL2: on `hostname` at `date`\n" >> $file.scf echo ":LABEL3: using `cat $WIENROOT/VERSION` in $WIENROOT" >> $file.scf echo ":LABEL4: using the command: $commandline" >> $file.scf if ( "$so" == "-so" && "$hf" == "-hf" ) then if ( "$hf" == "-hf" ) then if ( "$dftd3" == "-dftd3" ) then if ( ( -e $file.in1c ) && ! ( -z $file.in1c ) ) then set vresp testinput $file.inm_vresp no_vresp set testmsr=`head -1 $file.inm | grep "MSR[12]a" | cut -c1-3` set testmsr1=`head -1 $file.inm | grep "MSECa" | cut -c1-5` if ( $testmsr1 == 'MSECa' ) set testmsr=MSR if ( $testmsr == 'MSR' ) then if ( $next != "" ) goto start set next = lapw0 if ! ( -e $file.clmsum ) then if ( $?broyd ) then start: if ( $?init && $testmsr != 'MSR' ) then set icycle=1 set riter_save=$riter printf "\n\n start \t(%s) " "`date`" >> $dayfile if ( $next == "scf1" ) then echo "with $next ($iter/$riter to go)" >> $dayfile goto $next printf "\n cycle $icycle \t(%s) \t(%s)\n\n" "`date`" "$iter/$riter to go" >> $dayfile testinput $file.in0_grr cont_lapw0 testinput $file.in0 error_input total_exec lapw0 $para LAPW0 END dftd3: if ( "$dftd3" == "-dftd3" ) then if ( $fcut == "0" ) goto lapw1 testinput $file.in1$complex error_input if ( $icycle > = $in1new ) then if ( $in1orig == '-in1orig' ) then set readHinv0 = $readHinv if ( -e .noHinv ) then if ( -e .fulldiag ) then if ( $it0 == "-it" ) then if ( $hf == "-hf" ) then lapw1full: total_exec lapw1 $it0 $para $nohns $readHinv0 $cmplx $scratchstring LAPW1 - Error printf "\n> stop error\n" >> $dayfile printf "\n> stop error\n" *> stop error* *exit 9* kcbhamu@Lenovo-B570:~/wien_work/test_case/AAO_LU_50$ I am also enclosing the case.struct file Please help me in solving this problem. Bhamu
pbe.struct
Description: Binary data
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