chksymtnons 0 diemac 3 ecut 800 eV pawecutdg 850 eV ionmov 0 iprcel 45 ixc 11 kptopt 1 natom 36 ngkpt 12 12 1 nshiftk 1 nsppol 1 nstep 300 optcell 0 pseudos "../C.xml" shiftk 0.0 0.0 0.0 toldfe 1e-06 eV #Definition of the unit cell acell 1.00000000000000 1.00000000000000 1.00000000000000 Angstrom rprim 2.52623256490697 0.00000000000000 0.00000000000000 -1.26311628245348 2.18778157707695 0.00000000000000 0.00000000000000 0.00000000000000 47.12788453374670 chkprim 0 # Allow non-primitive cells #Definition of the atom types ntypat 1 znucl 6 #Enumerate different atomic species 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 #Definition of the atoms xcart -0.00000000296778 -0.00000000514035 -0.00000038600071 -0.00000000296778 -0.00000000514035 2.92339757103321 -0.00000000295981 2.75620533073059 3.89786258064887 -0.00000000295981 2.75620533073059 6.82126053768745 2.38694383593868 1.37810266280202 7.79572554742005 2.38694383593868 1.37810266280202 10.71912350445863 -0.00000000296778 -0.00000000514035 11.69358851407895 -0.00000000296778 -0.00000000514035 14.61698647111287 -0.00000000295981 2.75620533073059 15.59145148072853 -0.00000000295981 2.75620533073059 18.51484943776711 2.38694383593868 1.37810266280202 19.48931444749971 2.38694383593868 1.37810266280202 22.41271240453829 -0.00000000296778 -0.00000000514035 23.38717741415861 -0.00000000296778 -0.00000000514035 26.31057537119253 -0.00000000295981 2.75620533073059 27.28504038080819 -0.00000000295981 2.75620533073059 30.20843833784677 2.38694383593868 1.37810266280202 31.18290334757937 2.38694383593868 1.37810266280202 34.10630130461794 -0.00000000296778 -0.00000000514035 35.08076631423827 -0.00000000296778 -0.00000000514035 38.00416427127219 -0.00000000295981 2.75620533073059 38.97862928088784 -0.00000000295981 2.75620533073059 41.90202723792643 2.38694383593868 1.37810266280202 42.87649224765902 2.38694383593868 1.37810266280202 45.79989020469760 -0.00000000296778 -0.00000000514035 46.77435521431793 -0.00000000296778 -0.00000000514035 49.69775317135185 -0.00000000295981 2.75620533073059 50.67221818096751 -0.00000000295981 2.75620533073059 53.59561613800609 2.38694383593868 1.37810266280202 54.57008114773868 2.38694383593868 1.37810266280202 57.49347910477726 -0.00000000296778 -0.00000000514035 58.46794411439759 -0.00000000296778 -0.00000000514035 61.39134207143151 -0.00000000295981 2.75620533073059 62.36580708104717 -0.00000000295981 2.75620533073059 65.28920503808575 2.38694383593868 1.37810266280202 66.26367004781835 2.38694383593868 1.37810266280202 69.18706800485693 chkexit 1 # abinit.exit file in the running directory terminates after the current SCF