! qge # The cell lattice vectors in Cartesian coordinates %block lattice_cart ang 7.5000000000 0.0000000000 0.0000000000 0.0000000000 7.5000000000 0.0000000000 0.0000000000 0.0000000000 7.5000000000 %endblock lattice_cart # Atom positions in fractional coordinates with respect to lattice vectors %block positions_frac H 0.1734683916 0.3497410045 0.9894801386 H -0.2308844507 -0.0406685619 0.6828900432 H 0.2305583048 0.0185173522 1.0137097042 H 0.4486627807 0.0589493775 0.7301535149 H 0.2111850965 -0.1792283752 0.5596187894 H 0.0972873170 0.1025468828 0.3542100398 H 0.3163901062 0.3359150335 0.5404589755 H -0.1789142802 0.2624695563 0.5505781034 H 0.0388583416 0.4615396291 0.7039162369 H 0.0218710729 -0.1824341215 0.8527080118 C 0.0436310908 -0.0517489116 0.7905839524 C 0.1752850713 -0.0500130676 0.6173274581 C 0.1183134692 0.1059608419 0.4987824038 C -0.0768095187 0.1986149526 0.6324704201 C -0.1191468834 0.0415351021 0.7290804579 C 0.1037766974 0.2567673792 0.9010653567 C 0.1722805783 0.0730228782 0.8911154722 C 0.3040971222 0.0781648406 0.7151979271 C 0.0592201724 0.3177827515 0.7224906487 C 0.2316851131 0.2336382436 0.6006491344 %endblock positions_frac # Names of the pseudopotentials associated with each species %block species_pot %endblock species_pot # A list of k points in the Brillouin zone with associated weights %block kpoints_list 0.00000000 0.00000000 0.00000000 1.0000000000 %endblock kpoints_list fix_COM : false