Dear Users I am running the attached struct file for 2Doptimization. The structure is hexagonal. I am running it for PBE+U.
*First query:* *Is it ok to use it for PBE+U ( min -j "runsp_lapw -p -i 200 -ec 0.00005 -cc 0.0005 -fc 0.5 -I") ??* when I submit the 2Doptimize.job my initialised struct file changed to the initial one and it gives me "nn error". then I tried to comment/uncomment many lines in the script (dstart and clmextrapol_lapw) but the problem did not solve. Finally, I uncommitted the line "## cp $i.struct CuGaO2.struct" see below in blue with bold. Now the job is running well. *Second query:* My query is whether what I did is fine of I should not change anything in the script. If* I do not change anything in the script then the nn problem occurs*. #ana2D_lapw#!/bin/csh -f # #Modify this script according to your needs unalias rm # # to reuse previous scf runs (without a new scf run) set answscf=y # and use the same "savename". # # When you make modifications (RKmax, k-mesh, XC-potentials) choose: # answscf=no, old_savename=savename and a new savename (eg. "_pbe_rk8_1000k"). set answscf=y set savename= set old_savename= # set numbvcoa = `head -1 < numbvcoa` set numbcoa = $numbvcoa[2] # rm -f CuGaO2.Vconst* if !(-d Vconst$savename) then mkdir Vconst$savename endif if (-e CuGaO2.clmsum && ! -z CuGaO2.clmsum) then x dstart -super endif if (-e CuGaO2.clmup && ! -z CuGaO2.clmup ) then x dstart -super -up x dstart -super -dn endif set count = 1 set j = 0 @ j = $j + 1 set jj = 1 foreach i ( \ 2D_V__-15.0_COA__9.0 \ ****************** * ******************* 2D_V_15.0_COA__9.0 \ ) echo "*******************************" echo $i echo "*******************************" if ( -e "${i}$savename.scf" ) then if ($answscf == "y" ) then echo "Reusing old ${i}$savename.scf file." else echo "Old ${i}$savename.scf file will not be used." endif if ($answscf == "y" ) goto exitscf endif *## cp $i.struct CuGaO2.struct changed from **cp $i.struct CuGaO2.struct **to **## cp $i.struct CuGaO2.struct * # if you have a previous optimize-run: # cp ${i}$old_savename.struct CuGaO2.struct # cp ${i}$old_savename.clmsum CuGaO2.clmsum # cp ${i}$old_savename.clmup CuGaO2.clmup # cp ${i}$old_savename.clmdn CuGaO2.clmdn # if you want to start with dstart: # x dstart # -c # x dstart -up # -c # x dstart -dn # -c # recommended option: use charge extrapolation clmextrapol_lapw if (-e CuGaO2.clmup && \ ! -z CuGaO2.clmup ) then clmextrapol_lapw -up clmextrapol_lapw -dn endif #I HIGHLY RECOMMEND TO RELAX YOUR STRUCT FILE AND THEN USE IT. #Usually low-symmetry compounds have internal coordinates # and you must relax them (activate -min). #run_lapw -ec 0.0001 # -p -it -min -fc 1.0 -cc 0.01 min -j "runsp_lapw -p -i 200 -ec 0.00005 -cc 0.0005 -fc 0.5 -I" # runsp_lapw -ec 0.0001 set stat = $status if ($stat) then echo "ERROR status in" $i exit 1 endif save_lapw -f ${i}$savename exitscf: grepline :ENE "${i}$savename.scf" 1 > analysisENE grepline :VOL "${i}$savename.scf" 1 > analysisVOL set ene=`grep :ENE analysisENE | cut -f2 -d= ` set vol=`grep :VOL analysisVOL | cut -f2 -d= ` set a=`head -4 < ${i}$savename.struct | tail -1|cut -c1-9` set c=`head -4 < ${i}$savename.struct | tail -1|cut -c22-30` if ( $count > $numbcoa ) then @ j = $j + 1 set numbvcoa = `head -$j < numbvcoa | tail -1` set numbcoa = $numbvcoa[2] set count = 1 endif set VCOA=`echo "$i" | cut -c4-18` set coa=`echo " $c / $a " | bc -l` echo $c $a $vol $ene $coa $VCOA>>CuGaO2.Vconst$j @ count = $count + 1 @ jj = $jj + 1 end cp CuGaO2.Vconst* Vconst$savename echo " all CuGaO2.Vconst* files are also saved in Vconst$savename " echo " use ana2D_lapw to analyze the results" #ana2D_lapw Sincerely Bhamu
CuGaO2.struct
Description: Binary data
_______________________________________________ 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