charge 0.0 ecut 8.163416e+02 eV irdwfk 1 ixc 11 natom 22 nsppol 1 nstep 400 occopt 7 pawecutdg 1.088455e+03 eV toldfe 1.000000e-06 eV tsmear 2.000000e-02 eV #Definition of the unit cell acell 1.00000000000000 1.00000000000000 1.00000000000000 Angstrom rprim 5.57800000000000 0.00000000000000 0.00000000000000 2.78900000000000 4.83068970230960 0.00000000000000 0.00000000000000 0.00000000000000 22.77208964207428 chkprim 0 # Allow non-primitive cells #Definition of the atom types ntypat 2 znucl 46 8 #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 2 2 #Definition of the atoms xangst 0.03289762748088 0.01880396120477 6.77885500853578 2.75221751891747 0.01878409330641 6.77387120697101 1.39253753293255 2.37379272226868 6.77386729724730 4.18162900530427 2.41408685777926 6.88291325663405 1.39290534758884 0.80408528520467 9.02429256677716 4.18118805345117 0.80085534687894 9.12877470075918 2.78423087672079 3.22044777569004 9.12876857731538 5.57800780105417 3.22036066723496 9.11926083199683 2.78606300028574 1.60853684854100 11.37943106633649 5.58210225690360 1.60312607437377 11.38605437256138 4.17939774309640 4.03267857832077 11.38603526951290 6.97543699971426 4.02726780415354 11.39265857573779 4.18349219894583 2.41544398545957 13.65282881007745 6.97726912327921 2.41535687700449 13.64332106475890 5.58031194654883 4.83494930581560 13.64331494131510 8.36859465241116 4.83171936748986 13.74779707529712 5.57987099469573 3.22171779491527 15.88917638544025 8.36896246706744 3.26201193042585 15.99822234482699 7.00928248108253 5.61702055938812 15.99821843510327 9.72860237251913 5.61700069148976 15.99323463353849 2.78787830540263 1.60978711567125 17.09996229354079 6.97362169459736 4.02601753702329 5.67212734853349 kptopt 2 ngkpt 5 5 1 nshiftk 1 shiftk 0.0 0.0 0.0 chkexit 1 # abinit.exit file in the running directory terminates after the current SCF rfphon 1 pawxcdev 0