mkmem 0 #mffmem 0 #Definition of the unit cell acell 14.4562250880 14.4562250880 14.4562250880 rprim 0.000000000000 0.707106781187 0.707106781187 0.707106781187 0.000000000000 0.707106781187 0.707106781187 0.707106781187 0.000000000000 ntypat 3 znucl 30 16 26 natom 16 typat 3 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 xcart 0.000000000000 0.000000000000 0.000000000000 5.111047395045 5.111047395045 0.000000000000 5.111047395045 0.000000000000 5.111047395045 10.222094790090 5.111047395045 5.111047395045 0.000000000000 5.111047395045 5.111047395045 5.111047395045 10.222094790090 5.111047395045 5.111047395045 5.111047395045 10.222094790090 10.222094790090 10.222094790090 10.222094790090 2.555523697505 2.555523697505 2.555523697505 7.666571092550 7.666571092550 2.555523697505 7.666571092550 2.555523697505 7.666571092550 12.777618487595 7.666571092550 7.666571092550 2.555523697505 7.666571092550 7.666571092550 7.666571092550 12.777618487595 7.666571092550 7.666571092550 7.666571092550 12.777618487595 12.777618487595 12.777618487595 12.777618487595 # readinsection # tsmear 0.04 kptopt 1 ngkpt 15 15 15 ecut 35 nstep 10 toldfe 1.0d-6 diemac 12.0