#download atat2_32.tar.gz mcc_tialhcp1.tar mcc_tialhcp2.tar #and place in home directory # to install atat cd mkdir bin tar -zxf atat2_32.tar.gz cd atat make make install cd # to set your path echo 'set path = ($HOME/bin $path)' >> .cshrc set path = ($HOME/bin $path) rehash #pretend maps and ab initio codes have been run already tar -xvf mcc_tialhcp1.tar cd TiAlhcp #rerun maps just to show what output looks like maps -c0=0.75 -c1=1 & #when done, stop maps touch stop #view results mapsrep #generate perturbations cat gs.out # pick structures: echo 5 262 > strname.in fitsvsl -ms=0.03 -ns=3 -er=5.8 #pretend we have run ab initio code tar -xvf ../mcc_tialhcp2.tar #fit the LDTFC spring model fitsvsl -f gnuplot fitsvsl.gnu #use LDTFC to predict phonon dos etc. echo 2000 21 > Trange.in foreachfile str_relax.out pwd \; svsl -d #do cluster expansion of high-T limit of vibrational entropy clusterexpand svib_ht #(disregard 'ioctl' error messages) #check if ok? cat allsvib_ht.out cat svib_ht.eci #do cluster expansion of vibrational free energy clusterexpand fvib cat fvib.eci #now do electronic excitations foreachfile str_relax.out pwd \; felec -d #cluster expansion clusterexpand felec #put everything together mkteci fvib.eci felec.eci #simple MC run to find phase boundaries emc2 -q -gs=1 -keV -er=20 -dx=3e-3 -T0=300 -dT=50 -T1=2000 -mu0=1.5 -mu1=2.5 -dmu=0.05 -innerT -o=mc1.out & #view progress cut -f 1,2,4,17 mc1.out gnuplot plot 'mc1.out' u 4:1 q