> > Thank you Prof. Gerhard and Lyudmila > Please see my additional information (some additional queries are there): > > > what switches do you usually use when you run a LDA+U calculation ? >> > min -j "runsp_c_lapw -orb -I -fc 1.0 -i 90 " > > >> why don't you use them here if you like to do a LDA+U calculation ? >> > Now, I corrected it. > >> >> you have a NN error, when does this error occur in general ? >> > > It occurs at the beginning for > ERROR status in 2D_V-15.0_COA_-9.0 (-15 -10 -5 0 5 10 15 Vs. -9 -6 -3 0 > 3 6 9) > ERROR status in 2D_V-10.0_COA_-9.0 (-10 -5 0 5 10 vs. -9 -6 3 0 3 6 9) > ERROR status in 2D_V-10.0_COA_-8.0 (-10 -5 0 5 10 Vs. -8 -6 -4 -2 0 2 4 6 > 8) > ERROR status in 2D_V-10.0_COA_-6.0 (-10 -5 0 5 10 Vs. -6 -4 -2 0 2 4 6 ) > ERROR status in 2D_V-8.0_COA_-6.0 (-8 -6 -4 -2 0 2 4 6 8 Vs. -6 -4 -2 0 2 > 4 6) > ERROR status in 2D_V-6.0_COA_-6.0 (-6 -4 -2 0 2 4 6 Vs. -6 -4 -2 0 2 4 6) > > The simplest (with less parameters) case was *-6 -4 -2 0 2 4 6" for vol > and *-6%,-3%,0,3%,6% (also -6 -4 -2 0 2 4 6 ) for c/a where I > encountered the nn error. > > Now, as per suggestions of Dr. Lyudmila, I tried to see in which file the > problem was. So: > > *In the new test, I did not encounter the nn problem for "-6 -4 -2 0 2 4 > 6" volume changes and -4, -2, 0 2 4 for c/a.* > *Should I take this small value only? **I wanted to optimise it for some > more parameters but it giving nn error beyod these range.* > > > >> how much did you reduce the rmt's and what is the nearest neighbour >> distance for the structure with smallest volume and c/a ratio ? >> > > I reduced 5% rmts and the attached one is with this reduced rmt > (CuGaO2.struct) and nn distance is; > > ATOM 1 Cu ATOM 3 O > RMT( 1)=1.75000 AND RMT( 3)=1.50000 > SUMS TO 3.25000 LT. NN-DIST= 3.43911 > > ATOM 2 Ga ATOM 3 O > RMT( 2)=1.85000 AND RMT( 3)=1.50000 > SUMS TO 3.35000 LT. NN-DIST= 3.73567 > > ATOM 3 O ATOM 1 Cu > RMT( 3)=1.50000 AND RMT( 1)=1.75000 > SUMS TO 3.25000 LT. NN-DIST= 3.43911 > > > For original struct, the nn distance is below (CuGaO2_orig.struct): > > ATOM 1 Cu ATOM 3 O >> RMT( 1)=1.84000 AND RMT( 3)=1.58000 >> SUMS TO 3.42000 LT. NN-DIST= 3.43911 >> >> ATOM 2 Ga ATOM 3 O >> RMT( 2)=1.95000 AND RMT( 3)=1.58000 >> SUMS TO 3.53000 LT. NN-DIST= 3.73567 >> >> ATOM 3 O ATOM 1 Cu >> RMT( 3)=1.58000 AND RMT( 1)=1.84000 >> SUMS TO 3.42000 LT. NN-DIST= 3.43911 >> > > > > >> what happens if you change the position of one of the atoms ? >> > > How much I change (+/-?) and for which? would you plz suggest, I will > apply and test it. > > >> >> is the struct file the original one or the one where the calculation >> fails ? >> > > CuGaO2.struct is with 5% rmt reduction and CuGaO2_orig.struct is original. > > >> >> If you change the script then you should know what you are doing, usually >> it helps to read the manual to find out what the commands mean >> a basic knowledge on linux commands is also helpful, what means cp ? >> > > I am sorry. cp just copy one file to other and I understood now it from > Prof. Lyudmila's reply. I should not change it. > > >> Did you intend to run the scf cycles several times for the same structure >> ? I guess not. >> > > No, I did not. I want to do 2Doptimisation and then want to apply mBJ > potential with the optimised one. > > As Ludmilla told, it doesn't make sense to arbitrarily delete commands >> from the script by commenting them, >> in particular, if those commands do not have anything to do with the >> error you receive. >> > > I realised it now. Thank you for correcting me. > > > Sincerely > Bhamu > Ciao > Gerhard > > DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: > "I think the problem, to be quite honest with you, > is that you have never actually known what the question is." > > ==================================== > Dr. Gerhard H. Fecher > Institut of Inorganic and Analytical Chemistry > Johannes Gutenberg - University > 55099 Mainz > and > Max Planck Institute for Chemical Physics of Solids > 01187 Dresden > ________________________________________ > Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Dr. K. > C. Bhamu [kcbham...@gmail.com] > Gesendet: Dienstag, 10. Januar 2017 18:18 > An: A Mailing list for WIEN2k users > Betreff: [Wien] problem in 2Doptimize.job or in my method ... > > 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 > _______________________________________________ > 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 >
CuGaO2.struct
Description: Binary data
CuGaO2_orig.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