Re: [Wien] WARNING with eece (EF not accurate)
Also I thank you again for the new runeece_lapw. It works fine! :) - Kyohoon ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] WARNING with eece (EF not accurate)
Here is an updated runeece_lapw file, which should fix this problem. Regards On 09/29/2016 05:00 PM, Kyohn Ahn wrote: Dear prof. Peter Blaha Thank you very much for your quick response.! I checked the inputs: ### case.in2c ### TOT (TOT,FOR,QTL,EFG,FERMI) -12.80 115.00 0.50 0.05 1 EMIN, NE, ESEPERMIN, ESEPER0, iqtls TETRA0.000 (GAUSS,ROOT,TEMP,TETRA,ALL eval) 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 0 0 2 0 4 0 4 4 6 0 6 4 0 0 2 0 4 0 4 4 6 0 6 4 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 12.00 GMAX NOFILEFILE/NOFILE write recprlist ### case.in2ceece ### TOT EECE (TOT,FOR,QTL,EFG,FERMI) -12.80 15.00 0.50 0.05 1 EMIN, NE, ESEPERMIN, ESEPER0, iqtls TETRA0.000 (GAUSS,ROOT,TEMP,TETRA,ALL eval) 1 3 1 2 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 0 0 2 0 4 0 4 4 6 0 6 4 0 0 2 0 4 0 4 4 6 0 6 4 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 12.00 GMAX NOFILEFILE/NOFILE write recprlist Does runeece_lapw have a small bug ..? (wrong NE value) I made some change to write the correct value of NE (15 → 115), then the problem disappeared. Thank you again for your help :) Have a nice day♧ - Kyohoon ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/TC_Blaha -- #!/bin/csh -f unalias rm set name = $0 set bin = $name:h #directory of WIEN-executables if !(-d $bin) set bin = . set name = $name:t #name of this script-file set logfile = :log set tmp = (:$name)#temporary files set scratchstring = #---> functions & subroutines alias testinput 'set errin="\!:1";if (! -e \!:1 || -z \!:1) goto \!:2' alias teststatus 'if ($status) goto error' alias testerror 'if ( -e \!:1.error && ! -z \!:1.error) goto error' alias cleandayfile'grep -v "\[" $dayfile >.tmp;'\ 'mv .tmp $dayfile' alias output 'set date = `date +"(%T)"`;'\ 'printf "> %s\t%s " "\!:*" "$date" >> $dayfile' alias exec'($bin/x \!:*) >> $dayfile;'\ 'teststatus' alias total_exec 'output \!:*;'\ 'exec \!:*;'\ 'cleandayfile;'\ 'testerror \!:1;'\ 'testerror up\!:1;'\ 'testerror dn\!:1;' #---> handling of input options echo "> ($name) options: $argv" >> $logfile alias sb 'shift; breaksw' #definition used in switch set in1orig set para set so set vresp unset help #set -> help output set complex #set -> complex calculation set cmplx #set -> complex calculation set file= `pwd` set file= $file:t #tail of file-names set dayfile = $file.dayfile #main output-file unset sp_c while ($#argv) switch ($1) case -[H|h]: set help; sb case -so: set so = -so; sb case -p: set para = -p; sb case -in1orig: set in1orig = -in1orig; sb case -vresp: set vresp = -vresp; sb case -sp_c: #LDM set sp_c = -sp_c; sb case -scratch: shift;set scratch = $1 set ncar=`echo $scratch |wc -m` @ ncar -- set lcar=`echo $scratch | cut -c$ncar` if("$lcar" != '/' ) set scratch=`echo "${scratch}/"` set scratchstring="-scratch $scratch" if ( "$scratch" == "./" ) then set scratch= set scratchstring= else if(! -e "$scratch" ) then mkdir -p $scratch endif shift; breaksw default: set command = $1 shift; breaksw endsw end if($?help) goto help #set file=$1 set infile=$file.ineece testinput $infile error_input unalias grep #set mode=`grep HYBR $infile` #if ($#mode == 0 ) then # set mode=`grep EECE $infile` # if ($#mode == 0 ) then #echo ERROR: HYBR or EECE keywords not found in $infile #goto error_input # endif #endif #if ($#mode >= 2 ) set mode =$mode[1] if ( -e $file.in1c && ! -z $file.in1c) set complex=c if( "$so" == "-so" ) set complex=c if( $complex == c ) set cmplx=-c testinput $file.in2$complex error_input if (-e $file.scfeece) rm $file.scfeece set nattest=`head -1 $infile`
Re: [Wien] WARNING with eece (EF not accurate)
Dear prof. Peter Blaha Thank you very much for your quick response.! I checked the inputs: ### case.in2c ### TOT (TOT,FOR,QTL,EFG,FERMI) -12.80 115.00 0.50 0.05 1 EMIN, NE, ESEPERMIN, ESEPER0, iqtls TETRA0.000 (GAUSS,ROOT,TEMP,TETRA,ALL eval) 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 0 0 2 0 4 0 4 4 6 0 6 4 0 0 2 0 4 0 4 4 6 0 6 4 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 12.00 GMAX NOFILEFILE/NOFILE write recprlist ### case.in2ceece ### TOT EECE (TOT,FOR,QTL,EFG,FERMI) -12.80 15.00 0.50 0.05 1 EMIN, NE, ESEPERMIN, ESEPER0, iqtls TETRA0.000 (GAUSS,ROOT,TEMP,TETRA,ALL eval) 1 3 1 2 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 0 0 2 0 4 0 4 4 6 0 6 4 0 0 2 0 4 0 4 4 6 0 6 4 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 12.00 GMAX NOFILEFILE/NOFILE write recprlist Does runeece_lapw have a small bug ..? (wrong NE value) I made some change to write the correct value of NE (15 → 115), then the problem disappeared. Thank you again for your help :) Have a nice day♧ - Kyohoon ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] WARNING with eece (EF not accurate)
Compare your case.in2 and in2eece files. How do they differ ?? It might be the EMIN in your case.ineece is too low and you are cutting states ??? On 09/29/2016 12:32 PM, Kyohn Ahn wrote: Dear WIEN2k users In my [runsp_lapw -so -eece] run, [x lapw2 -eece] shows a strange work. x lapw0 -p x lapw1 -up -p x lapw1 -dn -p x lapwso -up -orb -p x lapw2 -up -p -c -so x lapw2 -dn -p -c -so x lcore -up x lcore -dn x lapwdm -up -p -so -c x lapw2 -c -up -so -p -eece x lapw2 -c -dn -so -p -eece x lapw0 -p -eece x orb -up -p x orb -dn -p x mixer -eece -orb In the first call of lapw2 (without -eece) there is no problem. However in the second call of lapw2 (with -eece), the code warns me for the integration. * WARNING: EF not accurate, new emin,emax,NE-min,NE-max * not only once, but "every" cycle It there anyone who had similar experiences? My system is a cubic perovskite (transition-metal oxide) with ferromagnetic insulating phase. * I tried both of [TETRA] and [TEMP 0.005]. TETRA shows above problem, but describe well the insulating state. TEMP does not show the EF problem, but I could not get the insulating solution with TEMP. * Also I tried with a high k-mesh (32x32x32), but the problem still appeared. Thank you for reading this email. Any response in this regard will be very helpful for me. With best regards - Kyohoon ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/TC_Blaha -- ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] WARNING with eece (EF not accurate)
Dear WIEN2k users In my [runsp_lapw -so -eece] run, [x lapw2 -eece] shows a strange work. x lapw0 -p x lapw1 -up -p x lapw1 -dn -p x lapwso -up -orb -p x lapw2 -up -p -c -so x lapw2 -dn -p -c -so x lcore -up x lcore -dn x lapwdm -up -p -so -c x lapw2 -c -up -so -p -eece x lapw2 -c -dn -so -p -eece x lapw0 -p -eece x orb -up -p x orb -dn -p x mixer -eece -orb In the first call of lapw2 (without -eece) there is no problem. However in the second call of lapw2 (with -eece), the code warns me for the integration. * WARNING: EF not accurate, new emin,emax,NE-min,NE-max * not only once, but "every" cycle It there anyone who had similar experiences? My system is a cubic perovskite (transition-metal oxide) with ferromagnetic insulating phase. * I tried both of [TETRA] and [TEMP 0.005]. TETRA shows above problem, but describe well the insulating state. TEMP does not show the EF problem, but I could not get the insulating solution with TEMP. * Also I tried with a high k-mesh (32x32x32), but the problem still appeared. Thank you for reading this email. Any response in this regard will be very helpful for me. With best regards - Kyohoon ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html