task : GeometryOptimization cutoff_energy : 550 eV kernel_cutoff : 20.0 lnv_threshold_orig : 1.0e-9 ngwf_threshold_orig : 5.0e-5 read_denskern : F read_tightbox_ngwfs : F write_denskern : T write_tightbox_ngwfs : T write_converged_dkngwfs : T ngwf_cg_max_step : 4 lnv_cg_max_step : 4 geom_disp_tol : 1e-2 bohr geom_force_tol : 2e-2 "ha/bohr" geom_maxiter : 40 %block lattice_cart 37.794526259999998 0.000000000000000 0.000000000000002 0.000000000000000 37.794526259999998 0.000000000000002 0.000000000000000 0.000000000000000 62.874338218793845 %endblock lattice_cart %block positions_abs C 29.84297052897199 22.66957134046800 0.21716996285457 C 30.45443247257430 19.16617783455176 7.43225795517518 C 28.69722174381720 25.08336604304960 0.04538215351360 C 27.82925000816622 26.29038633452852 2.27862367494618 C 30.16692972261578 21.52487533371813 2.62219929362811 C 29.74369708898195 22.95005849940532 4.85544081506068 C 30.09702241357201 21.81408326991360 7.26047014583421 C 29.63723460221258 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35.26188306841180 C 13.28544289082899 29.05303196803884 1.24789681890038 C 18.39284384469032 30.49847205420307 1.59147243758230 C 16.91487409795884 30.33760457558376 3.82471395901488 C 18.09578863407060 30.48154680502102 6.22974328978841 C 16.62245088427243 30.28267802177322 8.46298481122098 C 21.92752150631299 30.10641900397183 8.80656042990291 C 20.47063304753230 30.40264347393081 11.03980195133548 C 21.63938898330754 30.18063430834170 13.44483128210901 C 20.17535636830397 30.43924873202421 15.67807280354159 C 25.17555135887553 28.65798749277345 16.02164842222352 C 23.87775412216982 29.38324279287808 18.25488994365608 C 24.92363609794499 28.81631299143519 20.65991927442961 C 23.60759531233817 29.50791227465504 22.89316079586218 C 27.82925000816622 26.29038633452852 23.23673641454410 C 26.81348333735747 27.37596958255924 25.46997793597668 C 27.63741575011816 26.51782397357568 27.87500726675021 C 26.59403433522306 27.57689344296016 30.10824878818280 C 29.63723460221258 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