Setupsetup_converge.sh will use autovasp to launch jobs with the kpoints and encuts you specify. All you need is a vasp.in file with ENCUTVAL in the encut line and KPPRAVAL in the kppra line. Note: Do not make the species tag longer than two characters! That will confuse autovasp. autovaspconfig is the usual format for an autovasp command: #nodes #cpus/node #hours walltime. #!bin/bash kppra=(2500 5000 7500) encut=(450 550 650) targetdir="/home/bmeredig/oxides/FeO/afm2-v2/converge" species="fo" autovaspconfig="1 2 12" mkdir "$targetdir" cd converge for kpoint in ${kppra[@]} do for energy in ${encut[@]} do destdir="${energy}_${kpoint}" mkdir "$destdir" cd "$destdir" cp ../../vasp.in ./ sed "s/KPPRAVAL/$kpoint/" vasp.in > tmp sed "s/ENCUTVAL/$energy/" tmp > vasp.in rm tmp #touch OSZICAR autovasp "$species""$energy""$kpoint" $autovaspconfig & sleep 30 cd .. done done Wrap uppost_converge.sh will analyze the outputs of all your convergence runs and put useful information like the total energy and *conventional* (hooray!) lattice parameters into a .csv file that you can import into Excel. You have to tell it the kpoints and encuts you used with setup_converge so it knows what folders to look in. You also need to tell it your lattice type; cF is face-centered cubic, cI is body-centered cubic, etc. "species" here just sets the filename, so it can be as long as you want. You will need convasp, a software written by Dane Morgan and Stefano Curtarolo. The newest version named aconvasp can be downloaded from Curtarolo Group's website. #!bin/bash kppra=(2500 5000 7500) encut=(350 450 550) targetdir="/home/bmeredig/oxides/Fe3O4/U=4/converge" species="Fe3O4" lattype="cF" cd "$targetdir" rm "$species.csv" echo "ENCUT(eV) KPPRA TOTEN(eV) a(ang) b(ang) c(ang) alpha beta gamma" >> "$species.csv" for kpoint in ${kppra[@]} do for energy in ${encut[@]} do destdir="${energy}_${kpoint}" cd "$destdir" thisenergy=`cat energy` #echo "convasping" convasp -names "$species" < CONTCAR.static | convasp -platon > cont.spf #echo "platoning" platonout=`platon -c -o cont.spf | grep "Convent $lattype"` echo $platonout > ../latparam.tmp #echo "awking" latparam=`awk '{print $3,$4,$5,$6,$7,$8}' ../latparam.tmp` echo "$energy $kpoint $thisenergy $latparam" >> "../$species.csv" rm cont.spf cd .. done done |
Resources >