optcell 0 prtwf 1 getwfk -1 prtden 0 ecut 63.0 ecutsm 3.0 dilatmx 1.2 ixc 23 acell 3*7.5323692530 ndtset 7 rprim1 1.0075 0 0 0 1.0075 0 0 0 0.985 rprim2 1.005 0 0 0 1.005 0 0 0 0.99 rprim3 1.0025 0 0 0 1.0025 0 0 0 0.995 rprim4 1 0 0 0 1 0 0 0 1 rprim5 0.9975 0 0 0 0.9975 0 0 0 1.005 rprim6 0.995 0 0 0 0.995 0 0 0 1.01 rprim7 0.9925 0 0 0 0.9925 0 0 0 1.015 #Definition of the atom types ntypat 3 znucl 56 22 8 #Definition of the atoms natom 5 typat 1*1 1*2 3*3 xred 0.0 0.0 0.0 0.5 0.5 0.5 0.0 0.5 0.5 0.5 0.0 0.5 0.5 0.5 0.0 #Definition of the k-point grid kptopt 1 ngkpt 8 8 8 nshiftk 1 shiftk 0.5 0.5 0.5 #Definition of the SCF procedure nstep 35 toldfe 1.0d-8 diemac 12.0 #Local variables: # compile-command: "submit bm -exec perovskite-B11-12.nqs -n 4 -J `basename $PWD`-B11-12" #End: