Dear Travis thank you a lot! <div>You saved lots of my time!:)</div><div>Previously, I used vesta to open cif and covert it to xyz, and I choose ab for cp2k by visual inspection or I used the edged coordinates from xyz.</div><div>Avogardro does perfect job with cif file and specification of abc!</div><div><br></div><div>Could you please suggest here any slab building cif file software which can build slab with specifying miller index plan, like Au(111).</div><div><br></div><div>Thank you, </div><div>Dmitrii</div><div><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Saturday, January 2, 2021 at 5:51:22 AM UTC+11 Travis wrote:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Hi,<div><br></div><div>The CIF file is converting to a structure with extra atoms that overlap (red below) causing the error you see in both graphite and gold cases. CP2K shifts the structure to a different origin internally, it doesn't matter that some of the coordinates are negative.</div><div><br></div><div><div>WARNING| <font color="#ff0000">Particles: 114 10 at distance [au]: 0.00000000 less than: 0.01889726</font>; increase EMAX_SPLINE.</div></div><div><br></div><div>You should be able to fix the graphite one by loading the CIF file in Avogadro and saving as XYZ to remove equivalent atoms.</div><div><br></div><div>-T<br><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Friday, January 1, 2021 at 5:23:56 AM UTC-5 <a href data-email-masked rel="nofollow">dre...@gmail.com</a> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Thank you for reply. I need to optimize 4 layers graphite. I got cif file below which I convert to xyz file and then I use it for <a href="http://cp2k.in" rel="nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=en&q=http://cp2k.in&source=gmail&ust=1609636565768000&usg=AFQjCNGIGqtxw4tpm28ZO8gdeQYbh_eL1A">cp2k.in</a>. However, I can not find out right abc for the optimisation, for example, if I use abc from cif (14.80620; 17.09680; 17.37000) I get same "GEOMETRY wrong or EMAX_SPLINE too small!" error. If I use those one from xyz, for example, I have edged coordinates in x as 16.040001 and -1.233800, so, I decide that x should be their absolute sum 17.273801. I do same job for both xy dimensions. Could you please guide me how to chose right abc for optimisation from this cif example. <div><br></div><div>Regards,</div><div>Dmitrii</div><div><br></div><div>#CIF file:</div><div><br><div><div>data_C_mp-48_conventional_standard.cif_6x4x2_1</div><div><br></div><div>_audit_creation_date 2020-12-05</div><div>_audit_creation_method 'generated by MedeA 3.0.3'</div><div><br></div><div>_chemical_formula_sum 'C'</div><div><br></div><div>_symmetry_space_group_name_H-M 'P1'</div><div>_symmetry_Int_Tables_number 1</div><div><br></div><div>_cell_length_a 14.80620</div><div>_cell_length_b 17.09680</div><div>_cell_length_c 17.37000</div><div>_cell_angle_alpha 90.00</div><div>_cell_angle_beta 90.00</div><div>_cell_angle_gamma 90.00</div><div>_cell_volume 4397.02</div><div>_cell_formula_units_Z 384</div><div><br></div><div>loop_</div><div>_atom_site_label</div><div>_atom_site_symmetry_multiplicity</div><div>_atom_site_Wyckoff_symbol</div><div>_atom_site_fract_x</div><div>_atom_site_fract_y</div><div>_atom_site_fract_z</div><div>_atom_site_occupancy</div><div>C1 1 a 0.00000 0.00000 0.12500 1.0</div><div>C2 1 a 0.08333 0.12500 0.12500 1.0</div><div>C3 1 a 0.00000 0.00000 0.37500 1.0</div><div>C4 1 a 0.08333 0.12500 0.37500 1.0</div><div>C5 1 a 0.08333 0.04167 0.12500 1.0</div><div>C6 1 a 0.00000 0.16667 0.12500 1.0</div><div>C7 1 a 0.00000 0.08333 0.37500 1.0</div><div>C8 1 a 0.08333 0.20833 0.37500 1.0</div><div>C9 1 a 0.00000 0.00000 0.62500 1.0</div><div>C10 1 a 0.08333 0.12500 0.62500 1.0</div><div>C11 1 a 0.00000 0.00000 0.87500 1.0</div><div>C12 1 a 0.08333 0.12500 0.87500 1.0</div><div>C13 1 a 0.08333 0.04167 0.62500 1.0</div><div>C14 1 a 0.00000 0.16667 0.62500 1.0</div><div>C15 1 a 0.00000 0.08333 0.87500 1.0</div><div>C16 1 a 0.08333 0.20833 0.87500 1.0</div><div>C17 1 a 0.00000 0.25000 0.12500 1.0</div><div>C18 1 a 0.08333 0.37500 0.12500 1.0</div><div>C19 1 a 0.00000 0.25000 0.37500 1.0</div><div>C20 1 a 0.08333 0.37500 0.37500 1.0</div><div>C21 1 a 0.08333 0.29167 0.12500 1.0</div><div>C22 1 a 0.00000 0.41667 0.12500 1.0</div><div>C23 1 a 0.00000 0.33333 0.37500 1.0</div><div>C24 1 a 0.08333 0.45833 0.37500 1.0</div><div>C25 1 a 0.00000 0.25000 0.62500 1.0</div><div>C26 1 a 0.08333 0.37500 0.62500 1.0</div><div>C27 1 a 0.00000 0.25000 0.87500 1.0</div><div>C28 1 a 0.08333 0.37500 0.87500 1.0</div><div>C29 1 a 0.08333 0.29167 0.62500 1.0</div><div>C30 1 a 0.00000 0.41667 0.62500 1.0</div><div>C31 1 a 0.00000 0.33333 0.87500 1.0</div><div>C32 1 a 0.08333 0.45833 0.87500 1.0</div><div>C33 1 a 0.00000 0.50000 0.12500 1.0</div><div>C34 1 a 0.08333 0.62500 0.12500 1.0</div><div>C35 1 a 0.00000 0.50000 0.37500 1.0</div><div>C36 1 a 0.08333 0.62500 0.37500 1.0</div><div>C37 1 a 0.08333 0.54167 0.12500 1.0</div><div>C38 1 a 0.00000 0.66667 0.12500 1.0</div><div>C39 1 a 0.00000 0.58333 0.37500 1.0</div><div>C40 1 a 0.08333 0.70833 0.37500 1.0</div><div>C41 1 a 0.00000 0.50000 0.62500 1.0</div><div>C42 1 a 0.08333 0.62500 0.62500 1.0</div><div>C43 1 a 0.00000 0.50000 0.87500 1.0</div><div>C44 1 a 0.08333 0.62500 0.87500 1.0</div><div>C45 1 a 0.08333 0.54167 0.62500 1.0</div><div>C46 1 a 0.00000 0.66667 0.62500 1.0</div><div>C47 1 a 0.00000 0.58333 0.87500 1.0</div><div>C48 1 a 0.08333 0.70833 0.87500 1.0</div><div>C49 1 a 0.00000 0.75000 0.12500 1.0</div><div>C50 1 a 0.08333 0.87500 0.12500 1.0</div><div>C51 1 a 0.00000 0.75000 0.37500 1.0</div><div>C52 1 a 0.08333 0.87500 0.37500 1.0</div><div>C53 1 a 0.08333 0.79167 0.12500 1.0</div><div>C54 1 a 0.00000 0.91667 0.12500 1.0</div><div>C55 1 a 0.00000 0.83333 0.37500 1.0</div><div>C56 1 a 0.08333 0.95833 0.37500 1.0</div><div>C57 1 a 0.00000 0.75000 0.62500 1.0</div><div>C58 1 a 0.08333 0.87500 0.62500 1.0</div><div>C59 1 a 0.00000 0.75000 0.87500 1.0</div><div>C60 1 a 0.08333 0.87500 0.87500 1.0</div><div>C61 1 a 0.08333 0.79167 0.62500 1.0</div><div>C62 1 a 0.00000 0.91667 0.62500 1.0</div><div>C63 1 a 0.00000 0.83333 0.87500 1.0</div><div>C64 1 a 0.08333 0.95833 0.87500 1.0</div><div>C65 1 a 0.16667 0.00000 0.12500 1.0</div><div>C66 1 a 0.25000 0.12500 0.12500 1.0</div><div>C67 1 a 0.16667 0.00000 0.37500 1.0</div><div>C68 1 a 0.25000 0.12500 0.37500 1.0</div><div>C69 1 a 0.25000 0.04167 0.12500 1.0</div><div>C70 1 a 0.16667 0.16667 0.12500 1.0</div><div>C71 1 a 0.16667 0.08333 0.37500 1.0</div><div>C72 1 a 0.25000 0.20833 0.37500 1.0</div><div>C73 1 a 0.16667 0.00000 0.62500 1.0</div><div>C74 1 a 0.25000 0.12500 0.62500 1.0</div><div>C75 1 a 0.16667 0.00000 0.87500 1.0</div><div>C76 1 a 0.25000 0.12500 0.87500 1.0</div><div>C77 1 a 0.25000 0.04167 0.62500 1.0</div><div>C78 1 a 0.16667 0.16667 0.62500 1.0</div><div>C79 1 a 0.16667 0.08333 0.87500 1.0</div><div>C80 1 a 0.25000 0.20833 0.87500 1.0</div><div>C81 1 a 0.16667 0.25000 0.12500 1.0</div><div>C82 1 a 0.25000 0.37500 0.12500 1.0</div><div>C83 1 a 0.16667 0.25000 0.37500 1.0</div><div>C84 1 a 0.25000 0.37500 0.37500 1.0</div><div>C85 1 a 0.25000 0.29167 0.12500 1.0</div><div>C86 1 a 0.16667 0.41667 0.12500 1.0</div><div>C87 1 a 0.16667 0.33333 0.37500 1.0</div><div>C88 1 a 0.25000 0.45833 0.37500 1.0</div><div>C89 1 a 0.16667 0.25000 0.62500 1.0</div><div>C90 1 a 0.25000 0.37500 0.62500 1.0</div><div>C91 1 a 0.16667 0.25000 0.87500 1.0</div><div>C92 1 a 0.25000 0.37500 0.87500 1.0</div><div>C93 1 a 0.25000 0.29167 0.62500 1.0</div><div>C94 1 a 0.16667 0.41667 0.62500 1.0</div><div>C95 1 a 0.16667 0.33333 0.87500 1.0</div><div>C96 1 a 0.25000 0.45833 0.87500 1.0</div><div>C97 1 a 0.16667 0.50000 0.12500 1.0</div><div>C98 1 a 0.25000 0.62500 0.12500 1.0</div><div>C99 1 a 0.16667 0.50000 0.37500 1.0</div><div>C100 1 a 0.25000 0.62500 0.37500 1.0</div><div>C101 1 a 0.25000 0.54167 0.12500 1.0</div><div>C102 1 a 0.16667 0.66667 0.12500 1.0</div><div>C103 1 a 0.16667 0.58333 0.37500 1.0</div><div>C104 1 a 0.25000 0.70833 0.37500 1.0</div><div>C105 1 a 0.16667 0.50000 0.62500 1.0</div><div>C106 1 a 0.25000 0.62500 0.62500 1.0</div><div>C107 1 a 0.16667 0.50000 0.87500 1.0</div><div>C108 1 a 0.25000 0.62500 0.87500 1.0</div><div>C109 1 a 0.25000 0.54167 0.62500 1.0</div><div>C110 1 a 0.16667 0.66667 0.62500 1.0</div><div>C111 1 a 0.16667 0.58333 0.87500 1.0</div><div>C112 1 a 0.25000 0.70833 0.87500 1.0</div><div>C113 1 a 0.16667 0.75000 0.12500 1.0</div><div>C114 1 a 0.25000 0.87500 0.12500 1.0</div><div>C115 1 a 0.16667 0.75000 0.37500 1.0</div><div>C116 1 a 0.25000 0.87500 0.37500 1.0</div><div>C117 1 a 0.25000 0.79167 0.12500 1.0</div><div>C118 1 a 0.16667 0.91667 0.12500 1.0</div><div>C119 1 a 0.16667 0.83333 0.37500 1.0</div><div>C120 1 a 0.25000 0.95833 0.37500 1.0</div><div>C121 1 a 0.16667 0.75000 0.62500 1.0</div><div>C122 1 a 0.25000 0.87500 0.62500 1.0</div><div>C123 1 a 0.16667 0.75000 0.87500 1.0</div><div>C124 1 a 0.25000 0.87500 0.87500 1.0</div><div>C125 1 a 0.25000 0.79167 0.62500 1.0</div><div>C126 1 a 0.16667 0.91667 0.62500 1.0</div><div>C127 1 a 0.16667 0.83333 0.87500 1.0</div><div>C128 1 a 0.25000 0.95833 0.87500 1.0</div><div>C129 1 a 0.33333 0.00000 0.12500 1.0</div><div>C130 1 a 0.41667 0.12500 0.12500 1.0</div><div>C131 1 a 0.33333 0.00000 0.37500 1.0</div><div>C132 1 a 0.41667 0.12500 0.37500 1.0</div><div>C133 1 a 0.41667 0.04167 0.12500 1.0</div><div>C134 1 a 0.33333 0.16667 0.12500 1.0</div><div>C135 1 a 0.33333 0.08333 0.37500 1.0</div><div>C136 1 a 0.41667 0.20833 0.37500 1.0</div><div>C137 1 a 0.33333 0.00000 0.62500 1.0</div><div>C138 1 a 0.41667 0.12500 0.62500 1.0</div><div>C139 1 a 0.33333 0.00000 0.87500 1.0</div><div>C140 1 a 0.41667 0.12500 0.87500 1.0</div><div>C141 1 a 0.41667 0.04167 0.62500 1.0</div><div>C142 1 a 0.33333 0.16667 0.62500 1.0</div><div>C143 1 a 0.33333 0.08333 0.87500 1.0</div><div>C144 1 a 0.41667 0.20833 0.87500 1.0</div><div>C145 1 a 0.33333 0.25000 0.12500 1.0</div><div>C146 1 a 0.41667 0.37500 0.12500 1.0</div><div>C147 1 a 0.33333 0.25000 0.37500 1.0</div><div>C148 1 a 0.41667 0.37500 0.37500 1.0</div><div>C149 1 a 0.41667 0.29167 0.12500 1.0</div><div>C150 1 a 0.33333 0.41667 0.12500 1.0</div><div>C151 1 a 0.33333 0.33333 0.37500 1.0</div><div>C152 1 a 0.41667 0.45833 0.37500 1.0</div><div>C153 1 a 0.33333 0.25000 0.62500 1.0</div><div>C154 1 a 0.41667 0.37500 0.62500 1.0</div><div>C155 1 a 0.33333 0.25000 0.87500 1.0</div><div>C156 1 a 0.41667 0.37500 0.87500 1.0</div><div>C157 1 a 0.41667 0.29167 0.62500 1.0</div><div>C158 1 a 0.33333 0.41667 0.62500 1.0</div><div>C159 1 a 0.33333 0.33333 0.87500 1.0</div><div>C160 1 a 0.41667 0.45833 0.87500 1.0</div><div>C161 1 a 0.33333 0.50000 0.12500 1.0</div><div>C162 1 a 0.41667 0.62500 0.12500 1.0</div><div>C163 1 a 0.33333 0.50000 0.37500 1.0</div><div>C164 1 a 0.41667 0.62500 0.37500 1.0</div><div>C165 1 a 0.41667 0.54167 0.12500 1.0</div><div>C166 1 a 0.33333 0.66667 0.12500 1.0</div><div>C167 1 a 0.33333 0.58333 0.37500 1.0</div><div>C168 1 a 0.41667 0.70833 0.37500 1.0</div><div>C169 1 a 0.33333 0.50000 0.62500 1.0</div><div>C170 1 a 0.41667 0.62500 0.62500 1.0</div><div>C171 1 a 0.33333 0.50000 0.87500 1.0</div><div>C172 1 a 0.41667 0.62500 0.87500 1.0</div><div>C173 1 a 0.41667 0.54167 0.62500 1.0</div><div>C174 1 a 0.33333 0.66667 0.62500 1.0</div><div>C175 1 a 0.33333 0.58333 0.87500 1.0</div><div>C176 1 a 0.41667 0.70833 0.87500 1.0</div><div>C177 1 a 0.33333 0.75000 0.12500 1.0</div><div>C178 1 a 0.41667 0.87500 0.12500 1.0</div><div>C179 1 a 0.33333 0.75000 0.37500 1.0</div><div>C180 1 a 0.41667 0.87500 0.37500 1.0</div><div>C181 1 a 0.41667 0.79167 0.12500 1.0</div><div>C182 1 a 0.33333 0.91667 0.12500 1.0</div><div>C183 1 a 0.33333 0.83333 0.37500 1.0</div><div>C184 1 a 0.41667 0.95833 0.37500 1.0</div><div>C185 1 a 0.33333 0.75000 0.62500 1.0</div><div>C186 1 a 0.41667 0.87500 0.62500 1.0</div><div>C187 1 a 0.33333 0.75000 0.87500 1.0</div><div>C188 1 a 0.41667 0.87500 0.87500 1.0</div><div>C189 1 a 0.41667 0.79167 0.62500 1.0</div><div>C190 1 a 0.33333 0.91667 0.62500 1.0</div><div>C191 1 a 0.33333 0.83333 0.87500 1.0</div><div>C192 1 a 0.41667 0.95833 0.87500 1.0</div><div>C193 1 a 0.50000 0.00000 0.12500 1.0</div><div>C194 1 a 0.58333 0.12500 0.12500 1.0</div><div>C195 1 a 0.50000 0.00000 0.37500 1.0</div><div>C196 1 a 0.58333 0.12500 0.37500 1.0</div><div>C197 1 a 0.58333 0.04167 0.12500 1.0</div><div>C198 1 a 0.50000 0.16667 0.12500 1.0</div><div>C199 1 a 0.50000 0.08333 0.37500 1.0</div><div>C200 1 a 0.58333 0.20833 0.37500 1.0</div><div>C201 1 a 0.50000 0.00000 0.62500 1.0</div><div>C202 1 a 0.58333 0.12500 0.62500 1.0</div><div>C203 1 a 0.50000 0.00000 0.87500 1.0</div><div>C204 1 a 0.58333 0.12500 0.87500 1.0</div><div>C205 1 a 0.58333 0.04167 0.62500 1.0</div><div>C206 1 a 0.50000 0.16667 0.62500 1.0</div><div>C207 1 a 0.50000 0.08333 0.87500 1.0</div><div>C208 1 a 0.58333 0.20833 0.87500 1.0</div><div>C209 1 a 0.50000 0.25000 0.12500 1.0</div><div>C210 1 a 0.58333 0.37500 0.12500 1.0</div><div>C211 1 a 0.50000 0.25000 0.37500 1.0</div><div>C212 1 a 0.58333 0.37500 0.37500 1.0</div><div>C213 1 a 0.58333 0.29167 0.12500 1.0</div><div>C214 1 a 0.50000 0.41667 0.12500 1.0</div><div>C215 1 a 0.50000 0.33333 0.37500 1.0</div><div>C216 1 a 0.58333 0.45833 0.37500 1.0</div><div>C217 1 a 0.50000 0.25000 0.62500 1.0</div><div>C218 1 a 0.58333 0.37500 0.62500 1.0</div><div>C219 1 a 0.50000 0.25000 0.87500 1.0</div><div>C220 1 a 0.58333 0.37500 0.87500 1.0</div><div>C221 1 a 0.58333 0.29167 0.62500 1.0</div><div>C222 1 a 0.50000 0.41667 0.62500 1.0</div><div>C223 1 a 0.50000 0.33333 0.87500 1.0</div><div>C224 1 a 0.58333 0.45833 0.87500 1.0</div><div>C225 1 a 0.50000 0.50000 0.12500 1.0</div><div>C226 1 a 0.58333 0.62500 0.12500 1.0</div><div>C227 1 a 0.50000 0.50000 0.37500 1.0</div><div>C228 1 a 0.58333 0.62500 0.37500 1.0</div><div>C229 1 a 0.58333 0.54167 0.12500 1.0</div><div>C230 1 a 0.50000 0.66667 0.12500 1.0</div><div>C231 1 a 0.50000 0.58333 0.37500 1.0</div><div>C232 1 a 0.58333 0.70833 0.37500 1.0</div><div>C233 1 a 0.50000 0.50000 0.62500 1.0</div><div>C234 1 a 0.58333 0.62500 0.62500 1.0</div><div>C235 1 a 0.50000 0.50000 0.87500 1.0</div><div>C236 1 a 0.58333 0.62500 0.87500 1.0</div><div>C237 1 a 0.58333 0.54167 0.62500 1.0</div><div>C238 1 a 0.50000 0.66667 0.62500 1.0</div><div>C239 1 a 0.50000 0.58333 0.87500 1.0</div><div>C240 1 a 0.58333 0.70833 0.87500 1.0</div><div>C241 1 a 0.50000 0.75000 0.12500 1.0</div><div>C242 1 a 0.58333 0.87500 0.12500 1.0</div><div>C243 1 a 0.50000 0.75000 0.37500 1.0</div><div>C244 1 a 0.58333 0.87500 0.37500 1.0</div><div>C245 1 a 0.58333 0.79167 0.12500 1.0</div><div>C246 1 a 0.50000 0.91667 0.12500 1.0</div><div>C247 1 a 0.50000 0.83333 0.37500 1.0</div><div>C248 1 a 0.58333 0.95833 0.37500 1.0</div><div>C249 1 a 0.50000 0.75000 0.62500 1.0</div><div>C250 1 a 0.58333 0.87500 0.62500 1.0</div><div>C251 1 a 0.50000 0.75000 0.87500 1.0</div><div>C252 1 a 0.58333 0.87500 0.87500 1.0</div><div>C253 1 a 0.58333 0.79167 0.62500 1.0</div><div>C254 1 a 0.50000 0.91667 0.62500 1.0</div><div>C255 1 a 0.50000 0.83333 0.87500 1.0</div><div>C256 1 a 0.58333 0.95833 0.87500 1.0</div><div>C257 1 a 0.66667 0.00000 0.12500 1.0</div><div>C258 1 a 0.75000 0.12500 0.12500 1.0</div><div>C259 1 a 0.66667 0.00000 0.37500 1.0</div><div>C260 1 a 0.75000 0.12500 0.37500 1.0</div><div>C261 1 a 0.75000 0.04167 0.12500 1.0</div><div>C262 1 a 0.66667 0.16667 0.12500 1.0</div><div>C263 1 a 0.66667 0.08333 0.37500 1.0</div><div>C264 1 a 0.75000 0.20833 0.37500 1.0</div><div>C265 1 a 0.66667 0.00000 0.62500 1.0</div><div>C266 1 a 0.75000 0.12500 0.62500 1.0</div><div>C267 1 a 0.66667 0.00000 0.87500 1.0</div><div>C268 1 a 0.75000 0.12500 0.87500 1.0</div><div>C269 1 a 0.75000 0.04167 0.62500 1.0</div><div>C270 1 a 0.66667 0.16667 0.62500 1.0</div><div>C271 1 a 0.66667 0.08333 0.87500 1.0</div><div>C272 1 a 0.75000 0.20833 0.87500 1.0</div><div>C273 1 a 0.66667 0.25000 0.12500 1.0</div><div>C274 1 a 0.75000 0.37500 0.12500 1.0</div><div>C275 1 a 0.66667 0.25000 0.37500 1.0</div><div>C276 1 a 0.75000 0.37500 0.37500 1.0</div><div>C277 1 a 0.75000 0.29167 0.12500 1.0</div><div>C278 1 a 0.66667 0.41667 0.12500 1.0</div><div>C279 1 a 0.66667 0.33333 0.37500 1.0</div><div>C280 1 a 0.75000 0.45833 0.37500 1.0</div><div>C281 1 a 0.66667 0.25000 0.62500 1.0</div><div>C282 1 a 0.75000 0.37500 0.62500 1.0</div><div>C283 1 a 0.66667 0.25000 0.87500 1.0</div><div>C284 1 a 0.75000 0.37500 0.87500 1.0</div><div>C285 1 a 0.75000 0.29167 0.62500 1.0</div><div>C286 1 a 0.66667 0.41667 0.62500 1.0</div><div>C287 1 a 0.66667 0.33333 0.87500 1.0</div><div>C288 1 a 0.75000 0.45833 0.87500 1.0</div><div>C289 1 a 0.66667 0.50000 0.12500 1.0</div><div>C290 1 a 0.75000 0.62500 0.12500 1.0</div><div>C291 1 a 0.66667 0.50000 0.37500 1.0</div><div>C292 1 a 0.75000 0.62500 0.37500 1.0</div><div>C293 1 a 0.75000 0.54167 0.12500 1.0</div><div>C294 1 a 0.66667 0.66667 0.12500 1.0</div><div>C295 1 a 0.66667 0.58333 0.37500 1.0</div><div>C296 1 a 0.75000 0.70833 0.37500 1.0</div><div>C297 1 a 0.66667 0.50000 0.62500 1.0</div><div>C298 1 a 0.75000 0.62500 0.62500 1.0</div><div>C299 1 a 0.66667 0.50000 0.87500 1.0</div><div>C300 1 a 0.75000 0.62500 0.87500 1.0</div><div>C301 1 a 0.75000 0.54167 0.62500 1.0</div><div>C302 1 a 0.66667 0.66667 0.62500 1.0</div><div>C303 1 a 0.66667 0.58333 0.87500 1.0</div><div>C304 1 a 0.75000 0.70833 0.87500 1.0</div><div>C305 1 a 0.66667 0.75000 0.12500 1.0</div><div>C306 1 a 0.75000 0.87500 0.12500 1.0</div><div>C307 1 a 0.66667 0.75000 0.37500 1.0</div><div>C308 1 a 0.75000 0.87500 0.37500 1.0</div><div>C309 1 a 0.75000 0.79167 0.12500 1.0</div><div>C310 1 a 0.66667 0.91667 0.12500 1.0</div><div>C311 1 a 0.66667 0.83333 0.37500 1.0</div><div>C312 1 a 0.75000 0.95833 0.37500 1.0</div><div>C313 1 a 0.66667 0.75000 0.62500 1.0</div><div>C314 1 a 0.75000 0.87500 0.62500 1.0</div><div>C315 1 a 0.66667 0.75000 0.87500 1.0</div><div>C316 1 a 0.75000 0.87500 0.87500 1.0</div><div>C317 1 a 0.75000 0.79167 0.62500 1.0</div><div>C318 1 a 0.66667 0.91667 0.62500 1.0</div><div>C319 1 a 0.66667 0.83333 0.87500 1.0</div><div>C320 1 a 0.75000 0.95833 0.87500 1.0</div><div>C321 1 a 0.83333 0.00000 0.12500 1.0</div><div>C322 1 a 0.91667 0.12500 0.12500 1.0</div><div>C323 1 a 0.83333 0.00000 0.37500 1.0</div><div>C324 1 a 0.91667 0.12500 0.37500 1.0</div><div>C325 1 a 0.91667 0.04167 0.12500 1.0</div><div>C326 1 a 0.83333 0.16667 0.12500 1.0</div><div>C327 1 a 0.83333 0.08333 0.37500 1.0</div><div>C328 1 a 0.91667 0.20833 0.37500 1.0</div><div>C329 1 a 0.83333 0.00000 0.62500 1.0</div><div>C330 1 a 0.91667 0.12500 0.62500 1.0</div><div>C331 1 a 0.83333 0.00000 0.87500 1.0</div><div>C332 1 a 0.91667 0.12500 0.87500 1.0</div><div>C333 1 a 0.91667 0.04167 0.62500 1.0</div><div>C334 1 a 0.83333 0.16667 0.62500 1.0</div><div>C335 1 a 0.83333 0.08333 0.87500 1.0</div><div>C336 1 a 0.91667 0.20833 0.87500 1.0</div><div>C337 1 a 0.83333 0.25000 0.12500 1.0</div><div>C338 1 a 0.91667 0.37500 0.12500 1.0</div><div>C339 1 a 0.83333 0.25000 0.37500 1.0</div><div>C340 1 a 0.91667 0.37500 0.37500 1.0</div><div>C341 1 a 0.91667 0.29167 0.12500 1.0</div><div>C342 1 a 0.83333 0.41667 0.12500 1.0</div><div>C343 1 a 0.83333 0.33333 0.37500 1.0</div><div>C344 1 a 0.91667 0.45833 0.37500 1.0</div><div>C345 1 a 0.83333 0.25000 0.62500 1.0</div><div>C346 1 a 0.91667 0.37500 0.62500 1.0</div><div>C347 1 a 0.83333 0.25000 0.87500 1.0</div><div>C348 1 a 0.91667 0.37500 0.87500 1.0</div><div>C349 1 a 0.91667 0.29167 0.62500 1.0</div><div>C350 1 a 0.83333 0.41667 0.62500 1.0</div><div>C351 1 a 0.83333 0.33333 0.87500 1.0</div><div>C352 1 a 0.91667 0.45833 0.87500 1.0</div><div>C353 1 a 0.83333 0.50000 0.12500 1.0</div><div>C354 1 a 0.91667 0.62500 0.12500 1.0</div><div>C355 1 a 0.83333 0.50000 0.37500 1.0</div><div>C356 1 a 0.91667 0.62500 0.37500 1.0</div><div>C357 1 a 0.91667 0.54167 0.12500 1.0</div><div>C358 1 a 0.83333 0.66667 0.12500 1.0</div><div>C359 1 a 0.83333 0.58333 0.37500 1.0</div><div>C360 1 a 0.91667 0.70833 0.37500 1.0</div><div>C361 1 a 0.83333 0.50000 0.62500 1.0</div><div>C362 1 a 0.91667 0.62500 0.62500 1.0</div><div>C363 1 a 0.83333 0.50000 0.87500 1.0</div><div>C364 1 a 0.91667 0.62500 0.87500 1.0</div><div>C365 1 a 0.91667 0.54167 0.62500 1.0</div><div>C366 1 a 0.83333 0.66667 0.62500 1.0</div><div>C367 1 a 0.83333 0.58333 0.87500 1.0</div><div>C368 1 a 0.91667 0.70833 0.87500 1.0</div><div>C369 1 a 0.83333 0.75000 0.12500 1.0</div><div>C370 1 a 0.91667 0.87500 0.12500 1.0</div><div>C371 1 a 0.83333 0.75000 0.37500 1.0</div><div>C372 1 a 0.91667 0.87500 0.37500 1.0</div><div>C373 1 a 0.91667 0.79167 0.12500 1.0</div><div>C374 1 a 0.83333 0.91667 0.12500 1.0</div><div>C375 1 a 0.83333 0.83333 0.37500 1.0</div><div>C376 1 a 0.91667 0.95833 0.37500 1.0</div><div>C377 1 a 0.83333 0.75000 0.62500 1.0</div><div>C378 1 a 0.91667 0.87500 0.62500 1.0</div><div>C379 1 a 0.83333 0.75000 0.87500 1.0</div><div>C380 1 a 0.91667 0.87500 0.87500 1.0</div><div>C381 1 a 0.91667 0.79167 0.62500 1.0</div><div>C382 1 a 0.83333 0.91667 0.62500 1.0</div><div>C383 1 a 0.83333 0.83333 0.87500 1.0</div><div>C384 1 a 0.91667 0.95833 0.87500 1.0</div><div><br></div>#xyz </div></div><div><br></div><div><div>536</div><div>c</div><div> C 0.000000 0.000000 2.171250</div><div> C 0.000000 17.096800 2.171250</div><div> C 14.806200 0.000000 2.171250</div><div> C 14.806200 17.096800 2.171250</div><div> C 1.233801 2.137100 2.171250</div><div> C 0.000000 0.000000 6.513750</div><div> C 0.000000 17.096800 6.513750</div><div> C 14.806200 0.000000 6.513750</div><div> C 14.806200 17.096800 6.513750</div><div> C 1.233801 2.137100 6.513750</div><div> C 1.233801 0.712424 2.171250</div><div> C 0.000000 2.849524 2.171250</div><div> C 14.806200 2.849524 2.171250</div><div> C 0.000000 1.424676 6.513750</div><div> C 14.806200 1.424676 6.513750</div><div> C 1.233801 3.561776 6.513750</div><div> C 0.000000 0.000000 10.856251</div><div> C 0.000000 17.096800 10.856251</div><div> C 14.806200 0.000000 10.856251</div><div> C 14.806200 17.096800 10.856251</div><div> C 1.233801 2.137100 10.856251</div><div> C 0.000000 0.000000 15.198750</div><div> C 0.000000 17.096800 15.198750</div><div> C 14.806200 0.000000 15.198750</div><div> C 14.806200 17.096800 15.198750</div><div> C 1.233801 2.137100 15.198750</div><div> C 1.233801 0.712424 10.856251</div><div> C 0.000000 2.849524 10.856251</div><div> C 14.806200 2.849524 10.856251</div><div> C 0.000000 1.424676 15.198750</div><div> C 14.806200 1.424676 15.198750</div><div> C 1.233801 3.561776 15.198750</div><div> C 0.000000 4.274200 2.171250</div><div> C 14.806200 4.274200 2.171250</div><div> C 1.233801 6.411300 2.171250</div><div> C 0.000000 4.274200 6.513750</div><div> C 14.806200 4.274200 6.513750</div><div> C 1.233801 6.411300 6.513750</div><div> C 1.233801 4.986623 2.171250</div><div> C 0.000000 7.123724 2.171250</div><div> C 14.806200 7.123724 2.171250</div><div> C 0.000000 5.698876 6.513750</div><div> C 14.806200 5.698876 6.513750</div><div> C 1.233801 7.835977 6.513750</div><div> C 0.000000 4.274200 10.856251</div><div> C 14.806200 4.274200 10.856251</div><div> C 1.233801 6.411300 10.856251</div><div> C 0.000000 4.274200 15.198750</div><div> C 14.806200 4.274200 15.198750</div><div> C 1.233801 6.411300 15.198750</div><div> C 1.233801 4.986623 10.856251</div><div> C 0.000000 7.123724 10.856251</div><div> C 14.806200 7.123724 10.856251</div><div> C 0.000000 5.698876 15.198750</div><div> C 14.806200 5.698876 15.198750</div><div> C 1.233801 7.835977 15.198750</div><div> C 0.000000 8.548400 2.171250</div><div> C 14.806200 8.548400 2.171250</div><div> C 1.233801 10.685500 2.171250</div><div> C 0.000000 8.548400 6.513750</div><div> C 14.806200 8.548400 6.513750</div><div> C 1.233801 10.685500 6.513750</div><div> C 1.233801 9.260824 2.171250</div><div> C 0.000000 11.397924 2.171250</div><div> C 14.806200 11.397924 2.171250</div><div> C 0.000000 9.973076 6.513750</div><div> C 14.806200 9.973076 6.513750</div><div> C 1.233801 12.110176 6.513750</div><div> C 0.000000 8.548400 10.856251</div><div> C 14.806200 8.548400 10.856251</div><div> C 1.233801 10.685500 10.856251</div><div> C 0.000000 8.548400 15.198750</div><div> C 14.806200 8.548400 15.198750</div><div> C 1.233801 10.685500 15.198750</div><div> C 1.233801 9.260824 10.856251</div><div> C 0.000000 11.397924 10.856251</div><div> C 14.806200 11.397924 10.856251</div><div> C 0.000000 9.973076 15.198750</div><div> C 14.806200 9.973076 15.198750</div><div> C 1.233801 12.110176 15.198750</div><div> C 0.000000 12.822599 2.171250</div><div> C 14.806200 12.822599 2.171250</div><div> C 1.233801 14.959700 2.171250</div><div> C 0.000000 12.822599 6.513750</div><div> C 14.806200 12.822599 6.513750</div><div> C 1.233801 14.959700 6.513750</div><div> C 1.233801 13.535024 2.171250</div><div> C 0.000000 15.672124 2.171250</div><div> C 14.806200 15.672124 2.171250</div><div> C 0.000000 14.247275 6.513750</div><div> C 14.806200 14.247275 6.513750</div><div> C 1.233801 16.384377 6.513750</div><div> C 0.000000 12.822599 10.856251</div><div> C 14.806200 12.822599 10.856251</div><div> C 1.233801 14.959700 10.856251</div><div> C 0.000000 12.822599 15.198750</div><div> C 14.806200 12.822599 15.198750</div><div> C 1.233801 14.959700 15.198750</div><div> C 1.233801 13.535024 10.856251</div><div> C 0.000000 15.672124 10.856251</div><div> C 14.806200 15.672124 10.856251</div><div> C 0.000000 14.247275 15.198750</div><div> C 14.806200 14.247275 15.198750</div><div> C 1.233801 16.384377 15.198750</div><div> C 2.467749 0.000000 2.171250</div><div> C 2.467749 17.096800 2.171250</div><div> C 3.701550 2.137100 2.171250</div><div> C 2.467749 0.000000 6.513750</div><div> C 2.467749 17.096800 6.513750</div><div> C 3.701550 2.137100 6.513750</div><div> C 3.701550 0.712424 2.171250</div><div> C 2.467749 2.849524 2.171250</div><div> C 2.467749 1.424676 6.513750</div><div> C 3.701550 3.561776 6.513750</div><div> C 2.467749 0.000000 10.856251</div><div> C 2.467749 17.096800 10.856251</div><div> C 3.701550 2.137100 10.856251</div><div> C 2.467749 0.000000 15.198750</div><div> C 2.467749 17.096800 15.198750</div><div> C 3.701550 2.137100 15.198750</div><div> C 3.701550 0.712424 10.856251</div><div> C 2.467749 2.849524 10.856251</div><div> C 2.467749 1.424676 15.198750</div><div> C 3.701550 3.561776 15.198750</div><div> C 2.467749 4.274200 2.171250</div><div> C 3.701550 6.411300 2.171250</div><div> C 2.467749 4.274200 6.513750</div><div> C 3.701550 6.411300 6.513750</div><div> C 3.701550 4.986623 2.171250</div><div> C 2.467749 7.123724 2.171250</div><div> C 2.467749 5.698876 6.513750</div><div> C 3.701550 7.835977 6.513750</div><div> C 2.467749 4.274200 10.856251</div><div> C 3.701550 6.411300 10.856251</div><div> C 2.467749 4.274200 15.198750</div><div> C 3.701550 6.411300 15.198750</div><div> C 3.701550 4.986623 10.856251</div><div> C 2.467749 7.123724 10.856251</div><div> C 2.467749 5.698876 15.198750</div><div> C 3.701550 7.835977 15.198750</div><div> C 2.467749 8.548400 2.171250</div><div> C 3.701550 10.685500 2.171250</div><div> C 2.467749 8.548400 6.513750</div><div> C 3.701550 10.685500 6.513750</div><div> C 3.701550 9.260824 2.171250</div><div> C 2.467749 11.397924 2.171250</div><div> C 2.467749 9.973076 6.513750</div><div> C 3.701550 12.110176 6.513750</div><div> C 2.467749 8.548400 10.856251</div><div> C 3.701550 10.685500 10.856251</div><div> C 2.467749 8.548400 15.198750</div><div> C 3.701550 10.685500 15.198750</div><div> C 3.701550 9.260824 10.856251</div><div> C 2.467749 11.397924 10.856251</div><div> C 2.467749 9.973076 15.198750</div><div> C 3.701550 12.110176 15.198750</div><div> C 2.467749 12.822599 2.171250</div><div> C 3.701550 14.959700 2.171250</div><div> C 2.467749 12.822599 6.513750</div><div> C 3.701550 14.959700 6.513750</div><div> C 3.701550 13.535024 2.171250</div><div> C 2.467749 15.672124 2.171250</div><div> C 2.467749 14.247275 6.513750</div><div> C 3.701550 16.384377 6.513750</div><div> C 2.467749 12.822599 10.856251</div><div> C 3.701550 14.959700 10.856251</div><div> C 2.467749 12.822599 15.198750</div><div> C 3.701550 14.959700 15.198750</div><div> C 3.701550 13.535024 10.856251</div><div> C 2.467749 15.672124 10.856251</div><div> C 2.467749 14.247275 15.198750</div><div> C 3.701550 16.384377 15.198750</div><div> C 4.935351 0.000000 2.171250</div><div> C 4.935351 17.096800 2.171250</div><div> C 6.169299 2.137100 2.171250</div><div> C 4.935351 0.000000 6.513750</div><div> C 4.935351 17.096800 6.513750</div><div> C 6.169299 2.137100 6.513750</div><div> C 6.169299 0.712424 2.171250</div><div> C 4.935351 2.849524 2.171250</div><div> C 4.935351 1.424676 6.513750</div><div> C 6.169299 3.561776 6.513750</div><div> C 4.935351 0.000000 10.856251</div><div> C 4.935351 17.096800 10.856251</div><div> C 6.169299 2.137100 10.856251</div><div> C 4.935351 0.000000 15.198750</div><div> C 4.935351 17.096800 15.198750</div><div> C 6.169299 2.137100 15.198750</div><div> C 6.169299 0.712424 10.856251</div><div> C 4.935351 2.849524 10.856251</div><div> C 4.935351 1.424676 15.198750</div><div> C 6.169299 3.561776 15.198750</div><div> C 4.935351 4.274200 2.171250</div><div> C 6.169299 6.411300 2.171250</div><div> C 4.935351 4.274200 6.513750</div><div> C 6.169299 6.411300 6.513750</div><div> C 6.169299 4.986623 2.171250</div><div> C 4.935351 7.123724 2.171250</div><div> C 4.935351 5.698876 6.513750</div><div> C 6.169299 7.835977 6.513750</div><div> C 4.935351 4.274200 10.856251</div><div> C 6.169299 6.411300 10.856251</div><div> C 4.935351 4.274200 15.198750</div><div> C 6.169299 6.411300 15.198750</div><div> C 6.169299 4.986623 10.856251</div><div> C 4.935351 7.123724 10.856251</div><div> C 4.935351 5.698876 15.198750</div><div> C 6.169299 7.835977 15.198750</div><div> C 4.935351 8.548400 2.171250</div><div> C 6.169299 10.685500 2.171250</div><div> C 4.935351 8.548400 6.513750</div><div> C 6.169299 10.685500 6.513750</div><div> C 6.169299 9.260824 2.171250</div><div> C 4.935351 11.397924 2.171250</div><div> C 4.935351 9.973076 6.513750</div><div> C 6.169299 12.110176 6.513750</div><div> C 4.935351 8.548400 10.856251</div><div> C 6.169299 10.685500 10.856251</div><div> C 4.935351 8.548400 15.198750</div><div> C 6.169299 10.685500 15.198750</div><div> C 6.169299 9.260824 10.856251</div><div> C 4.935351 11.397924 10.856251</div><div> C 4.935351 9.973076 15.198750</div><div> C 6.169299 12.110176 15.198750</div><div> C 4.935351 12.822599 2.171250</div><div> C 6.169299 14.959700 2.171250</div><div> C 4.935351 12.822599 6.513750</div><div> C 6.169299 14.959700 6.513750</div><div> C 6.169299 13.535024 2.171250</div><div> C 4.935351 15.672124 2.171250</div><div> C 4.935351 14.247275 6.513750</div><div> C 6.169299 16.384377 6.513750</div><div> C 4.935351 12.822599 10.856251</div><div> C 6.169299 14.959700 10.856251</div><div> C 4.935351 12.822599 15.198750</div><div> C 6.169299 14.959700 15.198750</div><div> C 6.169299 13.535024 10.856251</div><div> C 4.935351 15.672124 10.856251</div><div> C 4.935351 14.247275 15.198750</div><div> C 6.169299 16.384377 15.198750</div><div> C 7.403100 0.000000 2.171250</div><div> C 7.403100 17.096800 2.171250</div><div> C 8.636900 2.137100 2.171250</div><div> C 7.403100 0.000000 6.513750</div><div> C 7.403100 17.096800 6.513750</div><div> C 8.636900 2.137100 6.513750</div><div> C 8.636900 0.712424 2.171250</div><div> C 7.403100 2.849524 2.171250</div><div> C 7.403100 1.424676 6.513750</div><div> C 8.636900 3.561776 6.513750</div><div> C 7.403100 0.000000 10.856251</div><div> C 7.403100 17.096800 10.856251</div><div> C 8.636900 2.137100 10.856251</div><div> C 7.403100 0.000000 15.198750</div><div> C 7.403100 17.096800 15.198750</div><div> C 8.636900 2.137100 15.198750</div><div> C 8.636900 0.712424 10.856251</div><div> C 7.403100 2.849524 10.856251</div><div> C 7.403100 1.424676 15.198750</div><div> C 8.636900 3.561776 15.198750</div><div> C 7.403100 4.274200 2.171250</div><div> C 8.636900 6.411300 2.171250</div><div> C 7.403100 4.274200 6.513750</div><div> C 8.636900 6.411300 6.513750</div><div> C 8.636900 4.986623 2.171250</div><div> C 7.403100 7.123724 2.171250</div><div> C 7.403100 5.698876 6.513750</div><div> C 8.636900 7.835977 6.513750</div><div> C 7.403100 4.274200 10.856251</div><div> C 8.636900 6.411300 10.856251</div><div> C 7.403100 4.274200 15.198750</div><div> C 8.636900 6.411300 15.198750</div><div> C 8.636900 4.986623 10.856251</div><div> C 7.403100 7.123724 10.856251</div><div> C 7.403100 5.698876 15.198750</div><div> C 8.636900 7.835977 15.198750</div><div> C 7.403100 8.548400 2.171250</div><div> C 8.636900 10.685500 2.171250</div><div> C 7.403100 8.548400 6.513750</div><div> C 8.636900 10.685500 6.513750</div><div> C 8.636900 9.260824 2.171250</div><div> C 7.403100 11.397924 2.171250</div><div> C 7.403100 9.973076 6.513750</div><div> C 8.636900 12.110176 6.513750</div><div> C 7.403100 8.548400 10.856251</div><div> C 8.636900 10.685500 10.856251</div><div> C 7.403100 8.548400 15.198750</div><div> C 8.636900 10.685500 15.198750</div><div> C 8.636900 9.260824 10.856251</div><div> C 7.403100 11.397924 10.856251</div><div> C 7.403100 9.973076 15.198750</div><div> C 8.636900 12.110176 15.198750</div><div> C 7.403100 12.822599 2.171250</div><div> C 8.636900 14.959700 2.171250</div><div> C 7.403100 12.822599 6.513750</div><div> C 8.636900 14.959700 6.513750</div><div> C 8.636900 13.535024 2.171250</div><div> C 7.403100 15.672124 2.171250</div><div> C 7.403100 14.247275 6.513750</div><div> C 8.636900 16.384377 6.513750</div><div> C 7.403100 12.822599 10.856251</div><div> C 8.636900 14.959700 10.856251</div><div> C 7.403100 12.822599 15.198750</div><div> C 8.636900 14.959700 15.198750</div><div> C 8.636900 13.535024 10.856251</div><div> C 7.403100 15.672124 10.856251</div><div> C 7.403100 14.247275 15.198750</div><div> C 8.636900 16.384377 15.198750</div><div> C 9.870850 0.000000 2.171250</div><div> C 9.870850 17.096800 2.171250</div><div> C 11.104650 2.137100 2.171250</div><div> C 9.870850 0.000000 6.513750</div><div> C 9.870850 17.096800 6.513750</div><div> C 11.104650 2.137100 6.513750</div><div> C 11.104650 0.712424 2.171250</div><div> C 9.870850 2.849524 2.171250</div><div> C 9.870850 1.424676 6.513750</div><div> C 11.104650 3.561776 6.513750</div><div> C 9.870850 0.000000 10.856251</div><div> C 9.870850 17.096800 10.856251</div><div> C 11.104650 2.137100 10.856251</div><div> C 9.870850 0.000000 15.198750</div><div> C 9.870850 17.096800 15.198750</div><div> C 11.104650 2.137100 15.198750</div><div> C 11.104650 0.712424 10.856251</div><div> C 9.870850 2.849524 10.856251</div><div> C 9.870850 1.424676 15.198750</div><div> C 11.104650 3.561776 15.198750</div><div> C 9.870850 4.274200 2.171250</div><div> C 11.104650 6.411300 2.171250</div><div> C 9.870850 4.274200 6.513750</div><div> C 11.104650 6.411300 6.513750</div><div> C 11.104650 4.986623 2.171250</div><div> C 9.870850 7.123724 2.171250</div><div> C 9.870850 5.698876 6.513750</div><div> C 11.104650 7.835977 6.513750</div><div> C 9.870850 4.274200 10.856251</div><div> C 11.104650 6.411300 10.856251</div><div> C 9.870850 4.274200 15.198750</div><div> C 11.104650 6.411300 15.198750</div><div> C 11.104650 4.986623 10.856251</div><div> C 9.870850 7.123724 10.856251</div><div> C 9.870850 5.698876 15.198750</div><div> C 11.104650 7.835977 15.198750</div><div> C 9.870850 8.548400 2.171250</div><div> C 11.104650 10.685500 2.171250</div><div> C 9.870850 8.548400 6.513750</div><div> C 11.104650 10.685500 6.513750</div><div> C 11.104650 9.260824 2.171250</div><div> C 9.870850 11.397924 2.171250</div><div> C 9.870850 9.973076 6.513750</div><div> C 11.104650 12.110176 6.513750</div><div> C 9.870850 8.548400 10.856251</div><div> C 11.104650 10.685500 10.856251</div><div> C 9.870850 8.548400 15.198750</div><div> C 11.104650 10.685500 15.198750</div><div> C 11.104650 9.260824 10.856251</div><div> C 9.870850 11.397924 10.856251</div><div> C 9.870850 9.973076 15.198750</div><div> C 11.104650 12.110176 15.198750</div><div> C 9.870850 12.822599 2.171250</div><div> C 11.104650 14.959700 2.171250</div><div> C 9.870850 12.822599 6.513750</div><div> C 11.104650 14.959700 6.513750</div><div> C 11.104650 13.535024 2.171250</div><div> C 9.870850 15.672124 2.171250</div><div> C 9.870850 14.247275 6.513750</div><div> C 11.104650 16.384377 6.513750</div><div> C 9.870850 12.822599 10.856251</div><div> C 11.104650 14.959700 10.856251</div><div> C 9.870850 12.822599 15.198750</div><div> C 11.104650 14.959700 15.198750</div><div> C 11.104650 13.535024 10.856251</div><div> C 9.870850 15.672124 10.856251</div><div> C 9.870850 14.247275 15.198750</div><div> C 11.104650 16.384377 15.198750</div><div> C 12.338450 0.000000 2.171250</div><div> C 12.338450 17.096800 2.171250</div><div> C 13.572400 2.137100 2.171250</div><div> C 12.338450 0.000000 6.513750</div><div> C 12.338450 17.096800 6.513750</div><div> C 13.572400 2.137100 6.513750</div><div> C 13.572400 0.712424 2.171250</div><div> C 12.338450 2.849524 2.171250</div><div> C 12.338450 1.424676 6.513750</div><div> C 13.572400 3.561776 6.513750</div><div> C 12.338450 0.000000 10.856251</div><div> C 12.338450 17.096800 10.856251</div><div> C 13.572400 2.137100 10.856251</div><div> C 12.338450 0.000000 15.198750</div><div> C 12.338450 17.096800 15.198750</div><div> C 13.572400 2.137100 15.198750</div><div> C 13.572400 0.712424 10.856251</div><div> C 12.338450 2.849524 10.856251</div><div> C 12.338450 1.424676 15.198750</div><div> C 13.572400 3.561776 15.198750</div><div> C 12.338450 4.274200 2.171250</div><div> C 13.572400 6.411300 2.171250</div><div> C 12.338450 4.274200 6.513750</div><div> C 13.572400 6.411300 6.513750</div><div> C 13.572400 4.986623 2.171250</div><div> C 12.338450 7.123724 2.171250</div><div> C 12.338450 5.698876 6.513750</div><div> C 13.572400 7.835977 6.513750</div><div> C 12.338450 4.274200 10.856251</div><div> C 13.572400 6.411300 10.856251</div><div> C 12.338450 4.274200 15.198750</div><div> C 13.572400 6.411300 15.198750</div><div> C 13.572400 4.986623 10.856251</div><div> C 12.338450 7.123724 10.856251</div><div> C 12.338450 5.698876 15.198750</div><div> C 13.572400 7.835977 15.198750</div><div> C 12.338450 8.548400 2.171250</div><div> C 13.572400 10.685500 2.171250</div><div> C 12.338450 8.548400 6.513750</div><div> C 13.572400 10.685500 6.513750</div><div> C 13.572400 9.260824 2.171250</div><div> C 12.338450 11.397924 2.171250</div><div> C 12.338450 9.973076 6.513750</div><div> C 13.572400 12.110176 6.513750</div><div> C 12.338450 8.548400 10.856251</div><div> C 13.572400 10.685500 10.856251</div><div> C 12.338450 8.548400 15.198750</div><div> C 13.572400 10.685500 15.198750</div><div> C 13.572400 9.260824 10.856251</div><div> C 12.338450 11.397924 10.856251</div><div> C 12.338450 9.973076 15.198750</div><div> C 13.572400 12.110176 15.198750</div><div> C 12.338450 12.822599 2.171250</div><div> C 13.572400 14.959700 2.171250</div><div> C 12.338450 12.822599 6.513750</div><div> C 13.572400 14.959700 6.513750</div><div> C 13.572400 13.535024 2.171250</div><div> C 12.338450 15.672124 2.171250</div><div> C 12.338450 14.247275 6.513750</div><div> C 13.572400 16.384377 6.513750</div><div> C 12.338450 12.822599 10.856251</div><div> C 13.572400 14.959700 10.856251</div><div> C 12.338450 12.822599 15.198750</div><div> C 13.572400 14.959700 15.198750</div><div> C 13.572400 13.535024 10.856251</div><div> C 12.338450 15.672124 10.856251</div><div> C 12.338450 14.247275 15.198750</div><div> C 13.572400 16.384377 15.198750</div><div> C -1.233800 0.712424 2.171250</div><div> C 0.000000 -1.424676 2.171250</div><div> C -1.233800 17.809223 2.171250</div><div> C 1.233801 17.809223 2.171250</div><div> C 14.806200 -1.424676 2.171250</div><div> C 16.040001 0.712424 2.171250</div><div> C 13.572400 17.809223 2.171250</div><div> C 16.040001 17.809223 2.171250</div><div> C -1.233800 -0.712423 6.513750</div><div> C 1.233801 -0.712423 6.513750</div><div> C -1.233800 16.384377 6.513750</div><div> C 0.000000 18.521477 6.513750</div><div> C 13.572400 -0.712423 6.513750</div><div> C 16.040001 -0.712423 6.513750</div><div> C 16.040001 16.384377 6.513750</div><div> C 14.806200 18.521477 6.513750</div><div> C 16.040001 2.137100 2.171250</div><div> C -1.233800 0.712424 10.856251</div><div> C 0.000000 -1.424676 10.856251</div><div> C -1.233800 17.809223 10.856251</div><div> C 1.233801 17.809223 10.856251</div><div> C 14.806200 -1.424676 10.856251</div><div> C 16.040001 0.712424 10.856251</div><div> C 13.572400 17.809223 10.856251</div><div> C 16.040001 17.809223 10.856251</div><div> C -1.233800 -0.712423 15.198750</div><div> C 1.233801 -0.712423 15.198750</div><div> C -1.233800 16.384377 15.198750</div><div> C 0.000000 18.521477 15.198750</div><div> C 13.572400 -0.712423 15.198750</div><div> C 16.040001 -0.712423 15.198750</div><div> C 16.040001 16.384377 15.198750</div><div> C 14.806200 18.521477 15.198750</div><div> C 16.040001 2.137100 10.856251</div><div> C -1.233800 4.986623 2.171250</div><div> C -1.233800 3.561776 6.513750</div><div> C 16.040001 3.561776 6.513750</div><div> C 16.040001 6.411300 2.171250</div><div> C -1.233800 4.986623 10.856251</div><div> C -1.233800 3.561776 15.198750</div><div> C 16.040001 3.561776 15.198750</div><div> C 16.040001 6.411300 10.856251</div><div> C -1.233800 9.260824 2.171250</div><div> C -1.233800 7.835977 6.513750</div><div> C 16.040001 7.835977 6.513750</div><div> C 16.040001 10.685500 2.171250</div><div> C -1.233800 9.260824 10.856251</div><div> C -1.233800 7.835977 15.198750</div><div> C 16.040001 7.835977 15.198750</div><div> C 16.040001 10.685500 10.856251</div><div> C -1.233800 13.535024 2.171250</div><div> C -1.233800 12.110176 6.513750</div><div> C 16.040001 12.110176 6.513750</div><div> C -1.233800 13.535024 10.856251</div><div> C -1.233800 12.110176 15.198750</div><div> C 16.040001 12.110176 15.198750</div><div> C 2.467749 -1.424676 2.171250</div><div> C 3.701550 17.809223 2.171250</div><div> C 3.701550 -0.712423 6.513750</div><div> C 2.467749 18.521477 6.513750</div><div> C 2.467749 -1.424676 10.856251</div><div> C 3.701550 17.809223 10.856251</div><div> C 3.701550 -0.712423 15.198750</div><div> C 2.467749 18.521477 15.198750</div><div> C 4.935351 -1.424676 2.171250</div><div> C 6.169299 17.809223 2.171250</div><div> C 6.169299 -0.712423 6.513750</div><div> C 4.935351 18.521477 6.513750</div><div> C 4.935351 -1.424676 10.856251</div><div> C 6.169299 17.809223 10.856251</div><div> C 6.169299 -0.712423 15.198750</div><div> C 4.935351 18.521477 15.198750</div><div> C 7.403100 -1.424676 2.171250</div><div> C 8.636900 17.809223 2.171250</div><div> C 8.636900 -0.712423 6.513750</div><div> C 7.403100 18.521477 6.513750</div><div> C 7.403100 -1.424676 10.856251</div><div> C 8.636900 17.809223 10.856251</div><div> C 8.636900 -0.712423 15.198750</div><div> C 7.403100 18.521477 15.198750</div><div> C 9.870850 -1.424676 2.171250</div><div> C 11.104650 17.809223 2.171250</div><div> C 11.104650 -0.712423 6.513750</div><div> C 9.870850 18.521477 6.513750</div><div> C 9.870850 -1.424676 10.856251</div><div> C 11.104650 17.809223 10.856251</div><div> C 11.104650 -0.712423 15.198750</div><div> C 9.870850 18.521477 15.198750</div><div> C 12.338450 -1.424676 2.171250</div><div> C 12.338450 18.521477 6.513750</div><div> C 12.338450 -1.424676 10.856251</div><div> C 12.338450 18.521477 15.198750</div></div><div><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Monday, December 28, 2020 at 9:48:12 PM UTC+11 tkuehne wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div style="word-wrap:break-word;line-break:after-white-space">Dear Dmitrii, <div><br></div><div><div></div></div></div><div style="word-wrap:break-word;line-break:after-white-space"><div><div><blockquote type="cite"><div>Should I just take absolute sum of CELL_TOP| by Vector a, b, and c for correct abc cell parameters (see output with error and cell_top section below)?</div></blockquote><div><br></div></div></div></div><div style="word-wrap:break-word;line-break:after-white-space"><div><div><div>no this is definitely not the way to go. How did you obtain the given lattice vectors in the first place? </div><div>Since the cell has to be commensurate wrt to your periodic boundary conditions, they can not be </div><div>simply obtained by "visual inspection“. </div><div><br></div><div>Greetings, </div><div>Thomas</div><br><blockquote type="cite"><div></div></blockquote></div></div></div><div style="word-wrap:break-word;line-break:after-white-space"><div><div><blockquote type="cite"><div><div><br></div><div>Thank you,</div><div>Dmitrii<br><div><br></div><div>...</div><div><div> [a.u./Bohr**2] -> [1/cm] 5.14048714338585E+03</div><div> </div><div><br></div><div> CELL_TOP| Volume [angstrom^3]: 21621.753</div><div> CELL_TOP| Vector a [angstrom 23.070 0.000 0.000 |a| = 23.070</div><div> CELL_TOP| Vector b [angstrom -10.822 18.744 0.000 |b| = 21.644</div><div> CELL_TOP| Vector c [angstrom 0.000 0.000 50.000 |c| = 50.000</div><div> CELL_TOP| Angle (b,c), alpha [degree]: 90.000</div><div> CELL_TOP| Angle (a,c), beta [degree]: 90.000</div><div> CELL_TOP| Angle (a,b), gamma [degree]: 120.000</div><div> CELL_TOP| Numerically orthorhombic: NO</div><div> WARNING| Particles: 114 10 at distance [au]: 0.00000000 less than: 0.01889726; increase EMAX_SPLINE.</div><div><br></div><div> *******************************************************************************</div><div> * ___ *</div><div> * / \ *</div><div> * [ABORT] *</div><div> * \___/ GEOMETRY wrong or EMAX_SPLINE too small! *</div><div> * | *</div><div> * O/| *</div><div> * /| | *</div><div> * / \ fist_neighbor_lists.F:607 *</div><div> *******************************************************************************</div></div></div><div><br></div></div></blockquote></div></div></div><div style="word-wrap:break-word;line-break:after-white-space"><div><div><blockquote type="cite"><div>
-- <br>
You received this message because you are subscribed to the Google Groups "cp2k" group.<br>
To unsubscribe from this group and stop receiving emails from it, send an email to <a rel="nofollow">cp...@googlegroups.com</a>.<br>
To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/219773d5-1896-4798-9aaa-c6bd8fbce1acn%40googlegroups.com?utm_medium=email&utm_source=footer" rel="nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://groups.google.com/d/msgid/cp2k/219773d5-1896-4798-9aaa-c6bd8fbce1acn%2540googlegroups.com?utm_medium%3Demail%26utm_source%3Dfooter&source=gmail&ust=1609636565778000&usg=AFQjCNF0uYBQ7_R39bvpjstIs3LEehvEKg">https://groups.google.com/d/msgid/cp2k/219773d5-1896-4798-9aaa-c6bd8fbce1acn%40googlegroups.com</a>.<br>
<span><Au111_geometry.inp></span></div></blockquote></div><br></div><br><br><div>
<div style="color:rgb(0,0,0);letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;word-wrap:break-word"><div style="color:rgb(0,0,0);letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;word-wrap:break-word"><div style="color:rgb(0,0,0);letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;word-wrap:break-word"><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-variant-east-asian:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px">==============================</div><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-variant-east-asian:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px">Thomas D. Kühne</div><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-variant-east-asian:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px">Dynamics of Condensed Matter</div><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-variant-east-asian:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px">Chair of Theoretical Chemistry</div><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-variant-east-asian:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px">University of Paderborn</div><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-variant-east-asian:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px">Warburger Str. 100</div><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-variant-east-asian:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px">D-33098 Paderborn</div><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-variant-east-asian:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px">Germany</div><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-variant-east-asian:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px"><a rel="nofollow">td...@mail.upb.de</a></div><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-variant-east-asian:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px"><a href="tel:+49%205251%20605726" value="+495251605726" rel="nofollow" target="_blank">+49/(0)5251/60-5726</a></div></div></div></div>
</div>
<br></div></blockquote></div></blockquote></div></blockquote></div>