autoparal 1 ixc 11 ndtset 4 ngkpt1 1 1 1 ngkpt2 2 2 2 ngkpt3 4 4 4 ngkpt4 6 6 6 ecut 10 occopt 4 tsmear 0.01 nshiftk 1 shiftk 0 0 0 kptopt 1 toldfe 1e-06 nstep 50 acell 10.224 8.854 8.348 Angstr natom 64 xangst 1.27810 6.64111 4.17420 0.00002 4.42740 4.17420 0.00002 7.37901 6.26130 6.39043 6.64111 4.17420 2.55618 4.42740 4.17420 5.11234 4.42740 4.17420 3.83426 2.21370 4.17420 3.83426 6.64111 4.17420 2.55618 7.37901 6.26130 5.11234 7.37901 6.26130 3.83426 5.16530 6.26130 0.00002 0.00000 4.17420 2.55618 0.00000 4.17420 1.27810 2.21370 4.17420 0.00002 2.95160 6.26130 2.55618 2.95160 6.26130 1.27810 0.73790 6.26130 1.27810 5.16530 6.26130 7.66851 4.42740 4.17420 8.94659 2.21370 4.17420 8.94659 6.64111 4.17420 7.66851 7.37901 6.26130 8.94659 5.16530 6.26130 5.11234 0.00000 4.17420 7.66851 0.00000 4.17420 6.39043 2.21370 4.17420 5.11234 2.95160 6.26130 7.66851 2.95160 6.26130 6.39043 0.73790 6.26130 6.39043 5.16530 6.26130 3.83426 0.73790 6.26130 8.94659 0.73790 6.26130 7.66850 0.00000 0.00000 5.11230 0.00000 0.00000 2.55620 0.00000 0.00000 0.00000 0.00000 0.00000 8.94660 0.73790 2.08710 6.39040 0.73790 2.08710 3.83430 0.73790 2.08710 1.27810 0.73790 2.08710 8.94660 2.21370 0.00000 6.39040 2.21370 0.00000 3.83430 2.21370 0.00000 1.27810 2.21370 0.00000 7.66850 2.95160 2.08710 5.11230 2.95160 2.08710 2.55620 2.95160 2.08710 0.00000 2.95160 2.08710 7.66850 4.42740 0.00000 5.11230 4.42740 0.00000 2.55620 4.42740 0.00000 0.00000 4.42740 0.00000 8.94660 5.16530 2.08710 6.39040 5.16530 2.08710 3.83430 5.16530 2.08710 1.27810 5.16530 2.08710 8.94660 6.64110 0.00000 6.39040 6.64110 0.00000 3.83430 6.64110 0.00000 1.27810 6.64110 0.00000 7.66850 7.37900 2.08710 5.11230 7.37900 2.08710 2.55620 7.37900 2.08710 0.00000 7.37900 2.08710 ntypat 1 znucl 29 typat 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1