&FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME ./BASIS_SET POTENTIAL_FILE_NAME ./POTENTIAL CHARGE 0 &MGRID CUTOFF 310 &END MGRID &QS EXTRAPOLATION PS EXTRAPOLATION_ORDER 2 &END QS &SCF CHOLESKY OFF SCF_GUESS ATOMIC EPS_SCF 3.0E-6 MAX_SCF 30 &OUTER_SCF EPS_SCF 3.0E-6 MAX_SCF 20 &END &OT MINIMIZER DIIS PRECONDITIONER FULL_ALL ENERGY_GAP 0.01 &END &END SCF &XC &XC_FUNCTIONAL &PBE &END &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS &CELL ABC 14.000 14.000 14.000 PERIODIC XYZ &END CELL &COORD C 1.59674658 -0.38601896 1.75822304 C 2.64542443 0.31544912 1.14423070 C 3.92590961 -0.25640682 1.16442986 C 4.15303469 -1.49774249 1.74201600 C 3.09356682 -2.19318369 2.33604991 C 1.81318486 -1.62334468 2.34542216 C 2.47157217 1.65495404 0.54792422 C 1.42308518 2.18365891 -0.10423015 C 0.15532148 1.56159968 -0.53871766 C 0.09095715 0.25827942 -1.02993898 C -1.12394273 -0.28015019 -1.45707764 C -2.29237792 0.48751190 -1.41184762 C -2.22911635 1.81206278 -0.93705727 C -1.01180755 2.34268588 -0.51570789 O -3.40325207 2.48260701 -0.92619895 C -3.41893345 3.82029814 -0.50125338 O -3.46855292 -0.03708478 -1.85175838 C -4.38639800 -0.41416218 -0.84352426 O -1.14971757 -1.57166880 -1.87876764 C -1.49671837 -1.80035522 -3.23202184 C 3.32011804 -3.47704465 2.94366715 N 3.50295066 -4.50717933 3.43163088 H 0.98908209 -2.15749038 2.82152790 H -0.95256875 3.36897751 -0.15457305 H 0.97745994 -0.37224495 -1.09359696 H -4.70503403 0.45685701 -0.24939399 H -5.26184568 -0.84219354 -1.35023461 H -0.77851500 -1.30682369 -3.91035531 H -1.44516213 -2.88563971 -3.39225441 H -2.77686632 4.45661750 -1.13461303 H -4.45690119 4.16621137 -0.58725961 H -3.94974882 -1.17636667 -0.17566239 H -3.09376882 3.92156451 0.54903923 H -2.51277062 -1.44320947 -3.45494760 H 1.51731022 3.24087460 -0.37706296 H 3.33876099 2.31200124 0.67568436 H 4.75961651 0.28501344 0.71073926 H 0.59815864 0.05100608 1.78128337 H 5.15350490 -1.93389779 1.74089539 &END COORD &KIND H BASIS_SET DZVP-GTH-PBE POTENTIAL GTH-PBE-q1 &END KIND &KIND C BASIS_SET DZVP-GTH-PBE POTENTIAL GTH-PBE-q4 &END KIND &KIND O BASIS_SET DZVP-GTH-PBE POTENTIAL GTH-PBE-q6 &END KIND &KIND N BASIS_SET DZVP-GTH-PBE POTENTIAL GTH-PBE-q5 &END KIND &END SUBSYS &PROPERTIES &RESP &SPHERE_SAMPLING &END &END RESP &END PROPERTIES &END FORCE_EVAL &GLOBAL PROJECT your_projectname RUN_TYPE GEO_OPT PRINT_LEVEL LOW &END GLOBAL