autoparal 1 ecut 20 acell 20.49385 20.49385 34.82724 rprim 1 0 0 0 1 0 0 0 1 ntypat 2 znucl 29 27 irdwfk 1 nband 930 natom 91 typat 90*1 1*2 xangst 1.807445 9.037225 -7.229780 0.000000 7.229780 -7.229780 0.000000 9.037225 -5.422335 1.807445 9.037225 -3.614890 0.000000 7.229780 -3.614890 1.807445 7.229780 -5.422335 0.000000 9.037225 -1.807445 1.807445 9.037225 0.000000 0.000000 7.229780 0.000000 1.807445 7.229780 -1.807445 5.422335 9.037225 -7.229780 3.614890 7.229780 -7.229780 3.614890 9.037225 -5.422335 5.422335 9.037225 -3.614890 3.614890 7.229780 -3.614890 5.422335 7.229780 -5.422335 3.614890 9.037225 -1.807445 5.422335 9.037225 0.000000 3.614890 7.229780 0.000000 5.422335 7.229780 -1.807445 9.037225 9.037225 -7.229780 7.229780 7.229780 -7.229780 7.229780 9.037225 -5.422335 9.037225 9.037225 -3.614890 7.229780 7.229780 -3.614890 9.037225 7.229780 -5.422335 7.229780 9.037225 -1.807445 9.037225 9.037225 0.000000 7.229780 7.229780 0.000000 9.037225 7.229780 -1.807445 1.807445 5.422335 -7.229780 0.000000 3.614890 -7.229780 0.000000 5.422335 -5.422335 1.807445 5.422335 -3.614890 0.000000 3.614890 -3.614890 1.807445 3.614890 -5.422335 0.000000 5.422335 -1.807445 1.807445 5.422335 0.000000 0.000000 3.614890 0.000000 1.807445 3.614890 -1.807445 5.422335 5.422335 -7.229780 3.614890 3.614890 -7.229780 3.614890 5.422335 -5.422335 5.422335 5.422335 -3.614890 3.614890 3.614890 -3.614890 5.422335 3.614890 -5.422335 3.614890 5.422335 -1.807445 5.422335 5.422335 0.000000 3.614890 3.614890 0.000000 5.422335 3.614890 -1.807445 9.037225 5.422335 -7.229780 7.229780 3.614890 -7.229780 7.229780 5.422335 -5.422335 9.037225 5.422335 -3.614890 7.229780 3.614890 -3.614890 9.037225 3.614890 -5.422335 7.229780 5.422335 -1.807445 9.037225 5.422335 0.000000 7.229780 3.614890 0.000000 9.037225 3.614890 -1.807445 1.807445 1.807445 -7.229780 0.000000 0.000000 -7.229780 0.000000 1.807445 -5.422335 1.807445 1.807445 -3.614890 0.000000 0.000000 -3.614890 1.807445 -0.000000 -5.422335 0.000000 1.807445 -1.807445 1.807445 1.807445 0.000000 0.000000 0.000000 0.000000 1.807445 -0.000000 -1.807445 5.422335 1.807445 -7.229780 3.614890 -0.000000 -7.229780 3.614890 1.807445 -5.422335 5.422335 1.807445 -3.614890 3.614890 -0.000000 -3.614890 5.422335 -0.000000 -5.422335 3.614890 1.807445 -1.807445 5.422335 1.807445 0.000000 3.614890 -0.000000 0.000000 5.422335 -0.000000 -1.807445 9.037225 1.807445 -7.229780 7.229780 -0.000000 -7.229780 7.229780 1.807445 -5.422335 9.037225 1.807445 -3.614890 7.229780 -0.000000 -3.614890 9.037225 -0.000000 -5.422335 7.229780 1.807445 -1.807445 9.037225 1.807445 0.000000 7.229780 -0.000000 0.000000 9.037225 -0.000000 -1.807445 5.422335 3.614890 1.200000 #Definition of the planewave basis set pawecutdg 80 #Definition of the k-point grid nshiftk 1 shiftk 0.0 0.0 0.0 ngkpt 4 4 1 #Definition of the SCF procedure nstep 75 toldfe 1.0d-7 ixc 2 occopt 3 tsmear 0.01 eV nline 5 nnsclo 5