[CP2K-user] [CP2K:14439] GEOMETRY wrong or EMAX_SPLINE too small!
DMITRII Drugov
dresear... at gmail.com
Sat Jan 2 01:36:04 UTC 2021
Dear Travis thank you a lot!
You saved lots of my time!:)
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.
Avogardro does perfect job with cif file and specification of abc!
Could you please suggest here any slab building cif file software which can
build slab with specifying miller index plan, like Au(111).
Thank you,
Dmitrii
On Saturday, January 2, 2021 at 5:51:22 AM UTC+11 Travis wrote:
> Hi,
>
> 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.
>
> WARNING| Particles: 114 10 at distance [au]: 0.00000000 less
> than: 0.01889726; increase EMAX_SPLINE.
>
> You should be able to fix the graphite one by loading the CIF file in
> Avogadro and saving as XYZ to remove equivalent atoms.
>
> -T
>
> On Friday, January 1, 2021 at 5:23:56 AM UTC-5 dre... at gmail.com wrote:
>
>> 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 cp2k.in.
>> 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.
>>
>> Regards,
>> Dmitrii
>>
>> #CIF file:
>>
>> data_C_mp-48_conventional_standard.cif_6x4x2_1
>>
>> _audit_creation_date 2020-12-05
>> _audit_creation_method 'generated by MedeA 3.0.3'
>>
>> _chemical_formula_sum 'C'
>>
>> _symmetry_space_group_name_H-M 'P1'
>> _symmetry_Int_Tables_number 1
>>
>> _cell_length_a 14.80620
>> _cell_length_b 17.09680
>> _cell_length_c 17.37000
>> _cell_angle_alpha 90.00
>> _cell_angle_beta 90.00
>> _cell_angle_gamma 90.00
>> _cell_volume 4397.02
>> _cell_formula_units_Z 384
>>
>> loop_
>> _atom_site_label
>> _atom_site_symmetry_multiplicity
>> _atom_site_Wyckoff_symbol
>> _atom_site_fract_x
>> _atom_site_fract_y
>> _atom_site_fract_z
>> _atom_site_occupancy
>> C1 1 a 0.00000 0.00000 0.12500 1.0
>> C2 1 a 0.08333 0.12500 0.12500 1.0
>> C3 1 a 0.00000 0.00000 0.37500 1.0
>> C4 1 a 0.08333 0.12500 0.37500 1.0
>> C5 1 a 0.08333 0.04167 0.12500 1.0
>> C6 1 a 0.00000 0.16667 0.12500 1.0
>> C7 1 a 0.00000 0.08333 0.37500 1.0
>> C8 1 a 0.08333 0.20833 0.37500 1.0
>> C9 1 a 0.00000 0.00000 0.62500 1.0
>> C10 1 a 0.08333 0.12500 0.62500 1.0
>> C11 1 a 0.00000 0.00000 0.87500 1.0
>> C12 1 a 0.08333 0.12500 0.87500 1.0
>> C13 1 a 0.08333 0.04167 0.62500 1.0
>> C14 1 a 0.00000 0.16667 0.62500 1.0
>> C15 1 a 0.00000 0.08333 0.87500 1.0
>> C16 1 a 0.08333 0.20833 0.87500 1.0
>> C17 1 a 0.00000 0.25000 0.12500 1.0
>> C18 1 a 0.08333 0.37500 0.12500 1.0
>> C19 1 a 0.00000 0.25000 0.37500 1.0
>> C20 1 a 0.08333 0.37500 0.37500 1.0
>> C21 1 a 0.08333 0.29167 0.12500 1.0
>> C22 1 a 0.00000 0.41667 0.12500 1.0
>> C23 1 a 0.00000 0.33333 0.37500 1.0
>> C24 1 a 0.08333 0.45833 0.37500 1.0
>> C25 1 a 0.00000 0.25000 0.62500 1.0
>> C26 1 a 0.08333 0.37500 0.62500 1.0
>> C27 1 a 0.00000 0.25000 0.87500 1.0
>> C28 1 a 0.08333 0.37500 0.87500 1.0
>> C29 1 a 0.08333 0.29167 0.62500 1.0
>> C30 1 a 0.00000 0.41667 0.62500 1.0
>> C31 1 a 0.00000 0.33333 0.87500 1.0
>> C32 1 a 0.08333 0.45833 0.87500 1.0
>> C33 1 a 0.00000 0.50000 0.12500 1.0
>> C34 1 a 0.08333 0.62500 0.12500 1.0
>> C35 1 a 0.00000 0.50000 0.37500 1.0
>> C36 1 a 0.08333 0.62500 0.37500 1.0
>> C37 1 a 0.08333 0.54167 0.12500 1.0
>> C38 1 a 0.00000 0.66667 0.12500 1.0
>> C39 1 a 0.00000 0.58333 0.37500 1.0
>> C40 1 a 0.08333 0.70833 0.37500 1.0
>> C41 1 a 0.00000 0.50000 0.62500 1.0
>> C42 1 a 0.08333 0.62500 0.62500 1.0
>> C43 1 a 0.00000 0.50000 0.87500 1.0
>> C44 1 a 0.08333 0.62500 0.87500 1.0
>> C45 1 a 0.08333 0.54167 0.62500 1.0
>> C46 1 a 0.00000 0.66667 0.62500 1.0
>> C47 1 a 0.00000 0.58333 0.87500 1.0
>> C48 1 a 0.08333 0.70833 0.87500 1.0
>> C49 1 a 0.00000 0.75000 0.12500 1.0
>> C50 1 a 0.08333 0.87500 0.12500 1.0
>> C51 1 a 0.00000 0.75000 0.37500 1.0
>> C52 1 a 0.08333 0.87500 0.37500 1.0
>> C53 1 a 0.08333 0.79167 0.12500 1.0
>> C54 1 a 0.00000 0.91667 0.12500 1.0
>> C55 1 a 0.00000 0.83333 0.37500 1.0
>> C56 1 a 0.08333 0.95833 0.37500 1.0
>> C57 1 a 0.00000 0.75000 0.62500 1.0
>> C58 1 a 0.08333 0.87500 0.62500 1.0
>> C59 1 a 0.00000 0.75000 0.87500 1.0
>> C60 1 a 0.08333 0.87500 0.87500 1.0
>> C61 1 a 0.08333 0.79167 0.62500 1.0
>> C62 1 a 0.00000 0.91667 0.62500 1.0
>> C63 1 a 0.00000 0.83333 0.87500 1.0
>> C64 1 a 0.08333 0.95833 0.87500 1.0
>> C65 1 a 0.16667 0.00000 0.12500 1.0
>> C66 1 a 0.25000 0.12500 0.12500 1.0
>> C67 1 a 0.16667 0.00000 0.37500 1.0
>> C68 1 a 0.25000 0.12500 0.37500 1.0
>> C69 1 a 0.25000 0.04167 0.12500 1.0
>> C70 1 a 0.16667 0.16667 0.12500 1.0
>> C71 1 a 0.16667 0.08333 0.37500 1.0
>> C72 1 a 0.25000 0.20833 0.37500 1.0
>> C73 1 a 0.16667 0.00000 0.62500 1.0
>> C74 1 a 0.25000 0.12500 0.62500 1.0
>> C75 1 a 0.16667 0.00000 0.87500 1.0
>> C76 1 a 0.25000 0.12500 0.87500 1.0
>> C77 1 a 0.25000 0.04167 0.62500 1.0
>> C78 1 a 0.16667 0.16667 0.62500 1.0
>> C79 1 a 0.16667 0.08333 0.87500 1.0
>> C80 1 a 0.25000 0.20833 0.87500 1.0
>> C81 1 a 0.16667 0.25000 0.12500 1.0
>> C82 1 a 0.25000 0.37500 0.12500 1.0
>> C83 1 a 0.16667 0.25000 0.37500 1.0
>> C84 1 a 0.25000 0.37500 0.37500 1.0
>> C85 1 a 0.25000 0.29167 0.12500 1.0
>> C86 1 a 0.16667 0.41667 0.12500 1.0
>> C87 1 a 0.16667 0.33333 0.37500 1.0
>> C88 1 a 0.25000 0.45833 0.37500 1.0
>> C89 1 a 0.16667 0.25000 0.62500 1.0
>> C90 1 a 0.25000 0.37500 0.62500 1.0
>> C91 1 a 0.16667 0.25000 0.87500 1.0
>> C92 1 a 0.25000 0.37500 0.87500 1.0
>> C93 1 a 0.25000 0.29167 0.62500 1.0
>> C94 1 a 0.16667 0.41667 0.62500 1.0
>> C95 1 a 0.16667 0.33333 0.87500 1.0
>> C96 1 a 0.25000 0.45833 0.87500 1.0
>> C97 1 a 0.16667 0.50000 0.12500 1.0
>> C98 1 a 0.25000 0.62500 0.12500 1.0
>> C99 1 a 0.16667 0.50000 0.37500 1.0
>> C100 1 a 0.25000 0.62500 0.37500 1.0
>> C101 1 a 0.25000 0.54167 0.12500 1.0
>> C102 1 a 0.16667 0.66667 0.12500 1.0
>> C103 1 a 0.16667 0.58333 0.37500 1.0
>> C104 1 a 0.25000 0.70833 0.37500 1.0
>> C105 1 a 0.16667 0.50000 0.62500 1.0
>> C106 1 a 0.25000 0.62500 0.62500 1.0
>> C107 1 a 0.16667 0.50000 0.87500 1.0
>> C108 1 a 0.25000 0.62500 0.87500 1.0
>> C109 1 a 0.25000 0.54167 0.62500 1.0
>> C110 1 a 0.16667 0.66667 0.62500 1.0
>> C111 1 a 0.16667 0.58333 0.87500 1.0
>> C112 1 a 0.25000 0.70833 0.87500 1.0
>> C113 1 a 0.16667 0.75000 0.12500 1.0
>> C114 1 a 0.25000 0.87500 0.12500 1.0
>> C115 1 a 0.16667 0.75000 0.37500 1.0
>> C116 1 a 0.25000 0.87500 0.37500 1.0
>> C117 1 a 0.25000 0.79167 0.12500 1.0
>> C118 1 a 0.16667 0.91667 0.12500 1.0
>> C119 1 a 0.16667 0.83333 0.37500 1.0
>> C120 1 a 0.25000 0.95833 0.37500 1.0
>> C121 1 a 0.16667 0.75000 0.62500 1.0
>> C122 1 a 0.25000 0.87500 0.62500 1.0
>> C123 1 a 0.16667 0.75000 0.87500 1.0
>> C124 1 a 0.25000 0.87500 0.87500 1.0
>> C125 1 a 0.25000 0.79167 0.62500 1.0
>> C126 1 a 0.16667 0.91667 0.62500 1.0
>> C127 1 a 0.16667 0.83333 0.87500 1.0
>> C128 1 a 0.25000 0.95833 0.87500 1.0
>> C129 1 a 0.33333 0.00000 0.12500 1.0
>> C130 1 a 0.41667 0.12500 0.12500 1.0
>> C131 1 a 0.33333 0.00000 0.37500 1.0
>> C132 1 a 0.41667 0.12500 0.37500 1.0
>> C133 1 a 0.41667 0.04167 0.12500 1.0
>> C134 1 a 0.33333 0.16667 0.12500 1.0
>> C135 1 a 0.33333 0.08333 0.37500 1.0
>> C136 1 a 0.41667 0.20833 0.37500 1.0
>> C137 1 a 0.33333 0.00000 0.62500 1.0
>> C138 1 a 0.41667 0.12500 0.62500 1.0
>> C139 1 a 0.33333 0.00000 0.87500 1.0
>> C140 1 a 0.41667 0.12500 0.87500 1.0
>> C141 1 a 0.41667 0.04167 0.62500 1.0
>> C142 1 a 0.33333 0.16667 0.62500 1.0
>> C143 1 a 0.33333 0.08333 0.87500 1.0
>> C144 1 a 0.41667 0.20833 0.87500 1.0
>> C145 1 a 0.33333 0.25000 0.12500 1.0
>> C146 1 a 0.41667 0.37500 0.12500 1.0
>> C147 1 a 0.33333 0.25000 0.37500 1.0
>> C148 1 a 0.41667 0.37500 0.37500 1.0
>> C149 1 a 0.41667 0.29167 0.12500 1.0
>> C150 1 a 0.33333 0.41667 0.12500 1.0
>> C151 1 a 0.33333 0.33333 0.37500 1.0
>> C152 1 a 0.41667 0.45833 0.37500 1.0
>> C153 1 a 0.33333 0.25000 0.62500 1.0
>> C154 1 a 0.41667 0.37500 0.62500 1.0
>> C155 1 a 0.33333 0.25000 0.87500 1.0
>> C156 1 a 0.41667 0.37500 0.87500 1.0
>> C157 1 a 0.41667 0.29167 0.62500 1.0
>> C158 1 a 0.33333 0.41667 0.62500 1.0
>> C159 1 a 0.33333 0.33333 0.87500 1.0
>> C160 1 a 0.41667 0.45833 0.87500 1.0
>> C161 1 a 0.33333 0.50000 0.12500 1.0
>> C162 1 a 0.41667 0.62500 0.12500 1.0
>> C163 1 a 0.33333 0.50000 0.37500 1.0
>> C164 1 a 0.41667 0.62500 0.37500 1.0
>> C165 1 a 0.41667 0.54167 0.12500 1.0
>> C166 1 a 0.33333 0.66667 0.12500 1.0
>> C167 1 a 0.33333 0.58333 0.37500 1.0
>> C168 1 a 0.41667 0.70833 0.37500 1.0
>> C169 1 a 0.33333 0.50000 0.62500 1.0
>> C170 1 a 0.41667 0.62500 0.62500 1.0
>> C171 1 a 0.33333 0.50000 0.87500 1.0
>> C172 1 a 0.41667 0.62500 0.87500 1.0
>> C173 1 a 0.41667 0.54167 0.62500 1.0
>> C174 1 a 0.33333 0.66667 0.62500 1.0
>> C175 1 a 0.33333 0.58333 0.87500 1.0
>> C176 1 a 0.41667 0.70833 0.87500 1.0
>> C177 1 a 0.33333 0.75000 0.12500 1.0
>> C178 1 a 0.41667 0.87500 0.12500 1.0
>> C179 1 a 0.33333 0.75000 0.37500 1.0
>> C180 1 a 0.41667 0.87500 0.37500 1.0
>> C181 1 a 0.41667 0.79167 0.12500 1.0
>> C182 1 a 0.33333 0.91667 0.12500 1.0
>> C183 1 a 0.33333 0.83333 0.37500 1.0
>> C184 1 a 0.41667 0.95833 0.37500 1.0
>> C185 1 a 0.33333 0.75000 0.62500 1.0
>> C186 1 a 0.41667 0.87500 0.62500 1.0
>> C187 1 a 0.33333 0.75000 0.87500 1.0
>> C188 1 a 0.41667 0.87500 0.87500 1.0
>> C189 1 a 0.41667 0.79167 0.62500 1.0
>> C190 1 a 0.33333 0.91667 0.62500 1.0
>> C191 1 a 0.33333 0.83333 0.87500 1.0
>> C192 1 a 0.41667 0.95833 0.87500 1.0
>> C193 1 a 0.50000 0.00000 0.12500 1.0
>> C194 1 a 0.58333 0.12500 0.12500 1.0
>> C195 1 a 0.50000 0.00000 0.37500 1.0
>> C196 1 a 0.58333 0.12500 0.37500 1.0
>> C197 1 a 0.58333 0.04167 0.12500 1.0
>> C198 1 a 0.50000 0.16667 0.12500 1.0
>> C199 1 a 0.50000 0.08333 0.37500 1.0
>> C200 1 a 0.58333 0.20833 0.37500 1.0
>> C201 1 a 0.50000 0.00000 0.62500 1.0
>> C202 1 a 0.58333 0.12500 0.62500 1.0
>> C203 1 a 0.50000 0.00000 0.87500 1.0
>> C204 1 a 0.58333 0.12500 0.87500 1.0
>> C205 1 a 0.58333 0.04167 0.62500 1.0
>> C206 1 a 0.50000 0.16667 0.62500 1.0
>> C207 1 a 0.50000 0.08333 0.87500 1.0
>> C208 1 a 0.58333 0.20833 0.87500 1.0
>> C209 1 a 0.50000 0.25000 0.12500 1.0
>> C210 1 a 0.58333 0.37500 0.12500 1.0
>> C211 1 a 0.50000 0.25000 0.37500 1.0
>> C212 1 a 0.58333 0.37500 0.37500 1.0
>> C213 1 a 0.58333 0.29167 0.12500 1.0
>> C214 1 a 0.50000 0.41667 0.12500 1.0
>> C215 1 a 0.50000 0.33333 0.37500 1.0
>> C216 1 a 0.58333 0.45833 0.37500 1.0
>> C217 1 a 0.50000 0.25000 0.62500 1.0
>> C218 1 a 0.58333 0.37500 0.62500 1.0
>> C219 1 a 0.50000 0.25000 0.87500 1.0
>> C220 1 a 0.58333 0.37500 0.87500 1.0
>> C221 1 a 0.58333 0.29167 0.62500 1.0
>> C222 1 a 0.50000 0.41667 0.62500 1.0
>> C223 1 a 0.50000 0.33333 0.87500 1.0
>> C224 1 a 0.58333 0.45833 0.87500 1.0
>> C225 1 a 0.50000 0.50000 0.12500 1.0
>> C226 1 a 0.58333 0.62500 0.12500 1.0
>> C227 1 a 0.50000 0.50000 0.37500 1.0
>> C228 1 a 0.58333 0.62500 0.37500 1.0
>> C229 1 a 0.58333 0.54167 0.12500 1.0
>> C230 1 a 0.50000 0.66667 0.12500 1.0
>> C231 1 a 0.50000 0.58333 0.37500 1.0
>> C232 1 a 0.58333 0.70833 0.37500 1.0
>> C233 1 a 0.50000 0.50000 0.62500 1.0
>> C234 1 a 0.58333 0.62500 0.62500 1.0
>> C235 1 a 0.50000 0.50000 0.87500 1.0
>> C236 1 a 0.58333 0.62500 0.87500 1.0
>> C237 1 a 0.58333 0.54167 0.62500 1.0
>> C238 1 a 0.50000 0.66667 0.62500 1.0
>> C239 1 a 0.50000 0.58333 0.87500 1.0
>> C240 1 a 0.58333 0.70833 0.87500 1.0
>> C241 1 a 0.50000 0.75000 0.12500 1.0
>> C242 1 a 0.58333 0.87500 0.12500 1.0
>> C243 1 a 0.50000 0.75000 0.37500 1.0
>> C244 1 a 0.58333 0.87500 0.37500 1.0
>> C245 1 a 0.58333 0.79167 0.12500 1.0
>> C246 1 a 0.50000 0.91667 0.12500 1.0
>> C247 1 a 0.50000 0.83333 0.37500 1.0
>> C248 1 a 0.58333 0.95833 0.37500 1.0
>> C249 1 a 0.50000 0.75000 0.62500 1.0
>> C250 1 a 0.58333 0.87500 0.62500 1.0
>> C251 1 a 0.50000 0.75000 0.87500 1.0
>> C252 1 a 0.58333 0.87500 0.87500 1.0
>> C253 1 a 0.58333 0.79167 0.62500 1.0
>> C254 1 a 0.50000 0.91667 0.62500 1.0
>> C255 1 a 0.50000 0.83333 0.87500 1.0
>> C256 1 a 0.58333 0.95833 0.87500 1.0
>> C257 1 a 0.66667 0.00000 0.12500 1.0
>> C258 1 a 0.75000 0.12500 0.12500 1.0
>> C259 1 a 0.66667 0.00000 0.37500 1.0
>> C260 1 a 0.75000 0.12500 0.37500 1.0
>> C261 1 a 0.75000 0.04167 0.12500 1.0
>> C262 1 a 0.66667 0.16667 0.12500 1.0
>> C263 1 a 0.66667 0.08333 0.37500 1.0
>> C264 1 a 0.75000 0.20833 0.37500 1.0
>> C265 1 a 0.66667 0.00000 0.62500 1.0
>> C266 1 a 0.75000 0.12500 0.62500 1.0
>> C267 1 a 0.66667 0.00000 0.87500 1.0
>> C268 1 a 0.75000 0.12500 0.87500 1.0
>> C269 1 a 0.75000 0.04167 0.62500 1.0
>> C270 1 a 0.66667 0.16667 0.62500 1.0
>> C271 1 a 0.66667 0.08333 0.87500 1.0
>> C272 1 a 0.75000 0.20833 0.87500 1.0
>> C273 1 a 0.66667 0.25000 0.12500 1.0
>> C274 1 a 0.75000 0.37500 0.12500 1.0
>> C275 1 a 0.66667 0.25000 0.37500 1.0
>> C276 1 a 0.75000 0.37500 0.37500 1.0
>> C277 1 a 0.75000 0.29167 0.12500 1.0
>> C278 1 a 0.66667 0.41667 0.12500 1.0
>> C279 1 a 0.66667 0.33333 0.37500 1.0
>> C280 1 a 0.75000 0.45833 0.37500 1.0
>> C281 1 a 0.66667 0.25000 0.62500 1.0
>> C282 1 a 0.75000 0.37500 0.62500 1.0
>> C283 1 a 0.66667 0.25000 0.87500 1.0
>> C284 1 a 0.75000 0.37500 0.87500 1.0
>> C285 1 a 0.75000 0.29167 0.62500 1.0
>> C286 1 a 0.66667 0.41667 0.62500 1.0
>> C287 1 a 0.66667 0.33333 0.87500 1.0
>> C288 1 a 0.75000 0.45833 0.87500 1.0
>> C289 1 a 0.66667 0.50000 0.12500 1.0
>> C290 1 a 0.75000 0.62500 0.12500 1.0
>> C291 1 a 0.66667 0.50000 0.37500 1.0
>> C292 1 a 0.75000 0.62500 0.37500 1.0
>> C293 1 a 0.75000 0.54167 0.12500 1.0
>> C294 1 a 0.66667 0.66667 0.12500 1.0
>> C295 1 a 0.66667 0.58333 0.37500 1.0
>> C296 1 a 0.75000 0.70833 0.37500 1.0
>> C297 1 a 0.66667 0.50000 0.62500 1.0
>> C298 1 a 0.75000 0.62500 0.62500 1.0
>> C299 1 a 0.66667 0.50000 0.87500 1.0
>> C300 1 a 0.75000 0.62500 0.87500 1.0
>> C301 1 a 0.75000 0.54167 0.62500 1.0
>> C302 1 a 0.66667 0.66667 0.62500 1.0
>> C303 1 a 0.66667 0.58333 0.87500 1.0
>> C304 1 a 0.75000 0.70833 0.87500 1.0
>> C305 1 a 0.66667 0.75000 0.12500 1.0
>> C306 1 a 0.75000 0.87500 0.12500 1.0
>> C307 1 a 0.66667 0.75000 0.37500 1.0
>> C308 1 a 0.75000 0.87500 0.37500 1.0
>> C309 1 a 0.75000 0.79167 0.12500 1.0
>> C310 1 a 0.66667 0.91667 0.12500 1.0
>> C311 1 a 0.66667 0.83333 0.37500 1.0
>> C312 1 a 0.75000 0.95833 0.37500 1.0
>> C313 1 a 0.66667 0.75000 0.62500 1.0
>> C314 1 a 0.75000 0.87500 0.62500 1.0
>> C315 1 a 0.66667 0.75000 0.87500 1.0
>> C316 1 a 0.75000 0.87500 0.87500 1.0
>> C317 1 a 0.75000 0.79167 0.62500 1.0
>> C318 1 a 0.66667 0.91667 0.62500 1.0
>> C319 1 a 0.66667 0.83333 0.87500 1.0
>> C320 1 a 0.75000 0.95833 0.87500 1.0
>> C321 1 a 0.83333 0.00000 0.12500 1.0
>> C322 1 a 0.91667 0.12500 0.12500 1.0
>> C323 1 a 0.83333 0.00000 0.37500 1.0
>> C324 1 a 0.91667 0.12500 0.37500 1.0
>> C325 1 a 0.91667 0.04167 0.12500 1.0
>> C326 1 a 0.83333 0.16667 0.12500 1.0
>> C327 1 a 0.83333 0.08333 0.37500 1.0
>> C328 1 a 0.91667 0.20833 0.37500 1.0
>> C329 1 a 0.83333 0.00000 0.62500 1.0
>> C330 1 a 0.91667 0.12500 0.62500 1.0
>> C331 1 a 0.83333 0.00000 0.87500 1.0
>> C332 1 a 0.91667 0.12500 0.87500 1.0
>> C333 1 a 0.91667 0.04167 0.62500 1.0
>> C334 1 a 0.83333 0.16667 0.62500 1.0
>> C335 1 a 0.83333 0.08333 0.87500 1.0
>> C336 1 a 0.91667 0.20833 0.87500 1.0
>> C337 1 a 0.83333 0.25000 0.12500 1.0
>> C338 1 a 0.91667 0.37500 0.12500 1.0
>> C339 1 a 0.83333 0.25000 0.37500 1.0
>> C340 1 a 0.91667 0.37500 0.37500 1.0
>> C341 1 a 0.91667 0.29167 0.12500 1.0
>> C342 1 a 0.83333 0.41667 0.12500 1.0
>> C343 1 a 0.83333 0.33333 0.37500 1.0
>> C344 1 a 0.91667 0.45833 0.37500 1.0
>> C345 1 a 0.83333 0.25000 0.62500 1.0
>> C346 1 a 0.91667 0.37500 0.62500 1.0
>> C347 1 a 0.83333 0.25000 0.87500 1.0
>> C348 1 a 0.91667 0.37500 0.87500 1.0
>> C349 1 a 0.91667 0.29167 0.62500 1.0
>> C350 1 a 0.83333 0.41667 0.62500 1.0
>> C351 1 a 0.83333 0.33333 0.87500 1.0
>> C352 1 a 0.91667 0.45833 0.87500 1.0
>> C353 1 a 0.83333 0.50000 0.12500 1.0
>> C354 1 a 0.91667 0.62500 0.12500 1.0
>> C355 1 a 0.83333 0.50000 0.37500 1.0
>> C356 1 a 0.91667 0.62500 0.37500 1.0
>> C357 1 a 0.91667 0.54167 0.12500 1.0
>> C358 1 a 0.83333 0.66667 0.12500 1.0
>> C359 1 a 0.83333 0.58333 0.37500 1.0
>> C360 1 a 0.91667 0.70833 0.37500 1.0
>> C361 1 a 0.83333 0.50000 0.62500 1.0
>> C362 1 a 0.91667 0.62500 0.62500 1.0
>> C363 1 a 0.83333 0.50000 0.87500 1.0
>> C364 1 a 0.91667 0.62500 0.87500 1.0
>> C365 1 a 0.91667 0.54167 0.62500 1.0
>> C366 1 a 0.83333 0.66667 0.62500 1.0
>> C367 1 a 0.83333 0.58333 0.87500 1.0
>> C368 1 a 0.91667 0.70833 0.87500 1.0
>> C369 1 a 0.83333 0.75000 0.12500 1.0
>> C370 1 a 0.91667 0.87500 0.12500 1.0
>> C371 1 a 0.83333 0.75000 0.37500 1.0
>> C372 1 a 0.91667 0.87500 0.37500 1.0
>> C373 1 a 0.91667 0.79167 0.12500 1.0
>> C374 1 a 0.83333 0.91667 0.12500 1.0
>> C375 1 a 0.83333 0.83333 0.37500 1.0
>> C376 1 a 0.91667 0.95833 0.37500 1.0
>> C377 1 a 0.83333 0.75000 0.62500 1.0
>> C378 1 a 0.91667 0.87500 0.62500 1.0
>> C379 1 a 0.83333 0.75000 0.87500 1.0
>> C380 1 a 0.91667 0.87500 0.87500 1.0
>> C381 1 a 0.91667 0.79167 0.62500 1.0
>> C382 1 a 0.83333 0.91667 0.62500 1.0
>> C383 1 a 0.83333 0.83333 0.87500 1.0
>> C384 1 a 0.91667 0.95833 0.87500 1.0
>>
>> #xyz
>>
>> 536
>> c
>> C 0.000000 0.000000 2.171250
>> C 0.000000 17.096800 2.171250
>> C 14.806200 0.000000 2.171250
>> C 14.806200 17.096800 2.171250
>> C 1.233801 2.137100 2.171250
>> C 0.000000 0.000000 6.513750
>> C 0.000000 17.096800 6.513750
>> C 14.806200 0.000000 6.513750
>> C 14.806200 17.096800 6.513750
>> C 1.233801 2.137100 6.513750
>> C 1.233801 0.712424 2.171250
>> C 0.000000 2.849524 2.171250
>> C 14.806200 2.849524 2.171250
>> C 0.000000 1.424676 6.513750
>> C 14.806200 1.424676 6.513750
>> C 1.233801 3.561776 6.513750
>> C 0.000000 0.000000 10.856251
>> C 0.000000 17.096800 10.856251
>> C 14.806200 0.000000 10.856251
>> C 14.806200 17.096800 10.856251
>> C 1.233801 2.137100 10.856251
>> C 0.000000 0.000000 15.198750
>> C 0.000000 17.096800 15.198750
>> C 14.806200 0.000000 15.198750
>> C 14.806200 17.096800 15.198750
>> C 1.233801 2.137100 15.198750
>> C 1.233801 0.712424 10.856251
>> C 0.000000 2.849524 10.856251
>> C 14.806200 2.849524 10.856251
>> C 0.000000 1.424676 15.198750
>> C 14.806200 1.424676 15.198750
>> C 1.233801 3.561776 15.198750
>> C 0.000000 4.274200 2.171250
>> C 14.806200 4.274200 2.171250
>> C 1.233801 6.411300 2.171250
>> C 0.000000 4.274200 6.513750
>> C 14.806200 4.274200 6.513750
>> C 1.233801 6.411300 6.513750
>> C 1.233801 4.986623 2.171250
>> C 0.000000 7.123724 2.171250
>> C 14.806200 7.123724 2.171250
>> C 0.000000 5.698876 6.513750
>> C 14.806200 5.698876 6.513750
>> C 1.233801 7.835977 6.513750
>> C 0.000000 4.274200 10.856251
>> C 14.806200 4.274200 10.856251
>> C 1.233801 6.411300 10.856251
>> C 0.000000 4.274200 15.198750
>> C 14.806200 4.274200 15.198750
>> C 1.233801 6.411300 15.198750
>> C 1.233801 4.986623 10.856251
>> C 0.000000 7.123724 10.856251
>> C 14.806200 7.123724 10.856251
>> C 0.000000 5.698876 15.198750
>> C 14.806200 5.698876 15.198750
>> C 1.233801 7.835977 15.198750
>> C 0.000000 8.548400 2.171250
>> C 14.806200 8.548400 2.171250
>> C 1.233801 10.685500 2.171250
>> C 0.000000 8.548400 6.513750
>> C 14.806200 8.548400 6.513750
>> C 1.233801 10.685500 6.513750
>> C 1.233801 9.260824 2.171250
>> C 0.000000 11.397924 2.171250
>> C 14.806200 11.397924 2.171250
>> C 0.000000 9.973076 6.513750
>> C 14.806200 9.973076 6.513750
>> C 1.233801 12.110176 6.513750
>> C 0.000000 8.548400 10.856251
>> C 14.806200 8.548400 10.856251
>> C 1.233801 10.685500 10.856251
>> C 0.000000 8.548400 15.198750
>> C 14.806200 8.548400 15.198750
>> C 1.233801 10.685500 15.198750
>> C 1.233801 9.260824 10.856251
>> C 0.000000 11.397924 10.856251
>> C 14.806200 11.397924 10.856251
>> C 0.000000 9.973076 15.198750
>> C 14.806200 9.973076 15.198750
>> C 1.233801 12.110176 15.198750
>> C 0.000000 12.822599 2.171250
>> C 14.806200 12.822599 2.171250
>> C 1.233801 14.959700 2.171250
>> C 0.000000 12.822599 6.513750
>> C 14.806200 12.822599 6.513750
>> C 1.233801 14.959700 6.513750
>> C 1.233801 13.535024 2.171250
>> C 0.000000 15.672124 2.171250
>> C 14.806200 15.672124 2.171250
>> C 0.000000 14.247275 6.513750
>> C 14.806200 14.247275 6.513750
>> C 1.233801 16.384377 6.513750
>> C 0.000000 12.822599 10.856251
>> C 14.806200 12.822599 10.856251
>> C 1.233801 14.959700 10.856251
>> C 0.000000 12.822599 15.198750
>> C 14.806200 12.822599 15.198750
>> C 1.233801 14.959700 15.198750
>> C 1.233801 13.535024 10.856251
>> C 0.000000 15.672124 10.856251
>> C 14.806200 15.672124 10.856251
>> C 0.000000 14.247275 15.198750
>> C 14.806200 14.247275 15.198750
>> C 1.233801 16.384377 15.198750
>> C 2.467749 0.000000 2.171250
>> C 2.467749 17.096800 2.171250
>> C 3.701550 2.137100 2.171250
>> C 2.467749 0.000000 6.513750
>> C 2.467749 17.096800 6.513750
>> C 3.701550 2.137100 6.513750
>> C 3.701550 0.712424 2.171250
>> C 2.467749 2.849524 2.171250
>> C 2.467749 1.424676 6.513750
>> C 3.701550 3.561776 6.513750
>> C 2.467749 0.000000 10.856251
>> C 2.467749 17.096800 10.856251
>> C 3.701550 2.137100 10.856251
>> C 2.467749 0.000000 15.198750
>> C 2.467749 17.096800 15.198750
>> C 3.701550 2.137100 15.198750
>> C 3.701550 0.712424 10.856251
>> C 2.467749 2.849524 10.856251
>> C 2.467749 1.424676 15.198750
>> C 3.701550 3.561776 15.198750
>> C 2.467749 4.274200 2.171250
>> C 3.701550 6.411300 2.171250
>> C 2.467749 4.274200 6.513750
>> C 3.701550 6.411300 6.513750
>> C 3.701550 4.986623 2.171250
>> C 2.467749 7.123724 2.171250
>> C 2.467749 5.698876 6.513750
>> C 3.701550 7.835977 6.513750
>> C 2.467749 4.274200 10.856251
>> C 3.701550 6.411300 10.856251
>> C 2.467749 4.274200 15.198750
>> C 3.701550 6.411300 15.198750
>> C 3.701550 4.986623 10.856251
>> C 2.467749 7.123724 10.856251
>> C 2.467749 5.698876 15.198750
>> C 3.701550 7.835977 15.198750
>> C 2.467749 8.548400 2.171250
>> C 3.701550 10.685500 2.171250
>> C 2.467749 8.548400 6.513750
>> C 3.701550 10.685500 6.513750
>> C 3.701550 9.260824 2.171250
>> C 2.467749 11.397924 2.171250
>> C 2.467749 9.973076 6.513750
>> C 3.701550 12.110176 6.513750
>> C 2.467749 8.548400 10.856251
>> C 3.701550 10.685500 10.856251
>> C 2.467749 8.548400 15.198750
>> C 3.701550 10.685500 15.198750
>> C 3.701550 9.260824 10.856251
>> C 2.467749 11.397924 10.856251
>> C 2.467749 9.973076 15.198750
>> C 3.701550 12.110176 15.198750
>> C 2.467749 12.822599 2.171250
>> C 3.701550 14.959700 2.171250
>> C 2.467749 12.822599 6.513750
>> C 3.701550 14.959700 6.513750
>> C 3.701550 13.535024 2.171250
>> C 2.467749 15.672124 2.171250
>> C 2.467749 14.247275 6.513750
>> C 3.701550 16.384377 6.513750
>> C 2.467749 12.822599 10.856251
>> C 3.701550 14.959700 10.856251
>> C 2.467749 12.822599 15.198750
>> C 3.701550 14.959700 15.198750
>> C 3.701550 13.535024 10.856251
>> C 2.467749 15.672124 10.856251
>> C 2.467749 14.247275 15.198750
>> C 3.701550 16.384377 15.198750
>> C 4.935351 0.000000 2.171250
>> C 4.935351 17.096800 2.171250
>> C 6.169299 2.137100 2.171250
>> C 4.935351 0.000000 6.513750
>> C 4.935351 17.096800 6.513750
>> C 6.169299 2.137100 6.513750
>> C 6.169299 0.712424 2.171250
>> C 4.935351 2.849524 2.171250
>> C 4.935351 1.424676 6.513750
>> C 6.169299 3.561776 6.513750
>> C 4.935351 0.000000 10.856251
>> C 4.935351 17.096800 10.856251
>> C 6.169299 2.137100 10.856251
>> C 4.935351 0.000000 15.198750
>> C 4.935351 17.096800 15.198750
>> C 6.169299 2.137100 15.198750
>> C 6.169299 0.712424 10.856251
>> C 4.935351 2.849524 10.856251
>> C 4.935351 1.424676 15.198750
>> C 6.169299 3.561776 15.198750
>> C 4.935351 4.274200 2.171250
>> C 6.169299 6.411300 2.171250
>> C 4.935351 4.274200 6.513750
>> C 6.169299 6.411300 6.513750
>> C 6.169299 4.986623 2.171250
>> C 4.935351 7.123724 2.171250
>> C 4.935351 5.698876 6.513750
>> C 6.169299 7.835977 6.513750
>> C 4.935351 4.274200 10.856251
>> C 6.169299 6.411300 10.856251
>> C 4.935351 4.274200 15.198750
>> C 6.169299 6.411300 15.198750
>> C 6.169299 4.986623 10.856251
>> C 4.935351 7.123724 10.856251
>> C 4.935351 5.698876 15.198750
>> C 6.169299 7.835977 15.198750
>> C 4.935351 8.548400 2.171250
>> C 6.169299 10.685500 2.171250
>> C 4.935351 8.548400 6.513750
>> C 6.169299 10.685500 6.513750
>> C 6.169299 9.260824 2.171250
>> C 4.935351 11.397924 2.171250
>> C 4.935351 9.973076 6.513750
>> C 6.169299 12.110176 6.513750
>> C 4.935351 8.548400 10.856251
>> C 6.169299 10.685500 10.856251
>> C 4.935351 8.548400 15.198750
>> C 6.169299 10.685500 15.198750
>> C 6.169299 9.260824 10.856251
>> C 4.935351 11.397924 10.856251
>> C 4.935351 9.973076 15.198750
>> C 6.169299 12.110176 15.198750
>> C 4.935351 12.822599 2.171250
>> C 6.169299 14.959700 2.171250
>> C 4.935351 12.822599 6.513750
>> C 6.169299 14.959700 6.513750
>> C 6.169299 13.535024 2.171250
>> C 4.935351 15.672124 2.171250
>> C 4.935351 14.247275 6.513750
>> C 6.169299 16.384377 6.513750
>> C 4.935351 12.822599 10.856251
>> C 6.169299 14.959700 10.856251
>> C 4.935351 12.822599 15.198750
>> C 6.169299 14.959700 15.198750
>> C 6.169299 13.535024 10.856251
>> C 4.935351 15.672124 10.856251
>> C 4.935351 14.247275 15.198750
>> C 6.169299 16.384377 15.198750
>> C 7.403100 0.000000 2.171250
>> C 7.403100 17.096800 2.171250
>> C 8.636900 2.137100 2.171250
>> C 7.403100 0.000000 6.513750
>> C 7.403100 17.096800 6.513750
>> C 8.636900 2.137100 6.513750
>> C 8.636900 0.712424 2.171250
>> C 7.403100 2.849524 2.171250
>> C 7.403100 1.424676 6.513750
>> C 8.636900 3.561776 6.513750
>> C 7.403100 0.000000 10.856251
>> C 7.403100 17.096800 10.856251
>> C 8.636900 2.137100 10.856251
>> C 7.403100 0.000000 15.198750
>> C 7.403100 17.096800 15.198750
>> C 8.636900 2.137100 15.198750
>> C 8.636900 0.712424 10.856251
>> C 7.403100 2.849524 10.856251
>> C 7.403100 1.424676 15.198750
>> C 8.636900 3.561776 15.198750
>> C 7.403100 4.274200 2.171250
>> C 8.636900 6.411300 2.171250
>> C 7.403100 4.274200 6.513750
>> C 8.636900 6.411300 6.513750
>> C 8.636900 4.986623 2.171250
>> C 7.403100 7.123724 2.171250
>> C 7.403100 5.698876 6.513750
>> C 8.636900 7.835977 6.513750
>> C 7.403100 4.274200 10.856251
>> C 8.636900 6.411300 10.856251
>> C 7.403100 4.274200 15.198750
>> C 8.636900 6.411300 15.198750
>> C 8.636900 4.986623 10.856251
>> C 7.403100 7.123724 10.856251
>> C 7.403100 5.698876 15.198750
>> C 8.636900 7.835977 15.198750
>> C 7.403100 8.548400 2.171250
>> C 8.636900 10.685500 2.171250
>> C 7.403100 8.548400 6.513750
>> C 8.636900 10.685500 6.513750
>> C 8.636900 9.260824 2.171250
>> C 7.403100 11.397924 2.171250
>> C 7.403100 9.973076 6.513750
>> C 8.636900 12.110176 6.513750
>> C 7.403100 8.548400 10.856251
>> C 8.636900 10.685500 10.856251
>> C 7.403100 8.548400 15.198750
>> C 8.636900 10.685500 15.198750
>> C 8.636900 9.260824 10.856251
>> C 7.403100 11.397924 10.856251
>> C 7.403100 9.973076 15.198750
>> C 8.636900 12.110176 15.198750
>> C 7.403100 12.822599 2.171250
>> C 8.636900 14.959700 2.171250
>> C 7.403100 12.822599 6.513750
>> C 8.636900 14.959700 6.513750
>> C 8.636900 13.535024 2.171250
>> C 7.403100 15.672124 2.171250
>> C 7.403100 14.247275 6.513750
>> C 8.636900 16.384377 6.513750
>> C 7.403100 12.822599 10.856251
>> C 8.636900 14.959700 10.856251
>> C 7.403100 12.822599 15.198750
>> C 8.636900 14.959700 15.198750
>> C 8.636900 13.535024 10.856251
>> C 7.403100 15.672124 10.856251
>> C 7.403100 14.247275 15.198750
>> C 8.636900 16.384377 15.198750
>> C 9.870850 0.000000 2.171250
>> C 9.870850 17.096800 2.171250
>> C 11.104650 2.137100 2.171250
>> C 9.870850 0.000000 6.513750
>> C 9.870850 17.096800 6.513750
>> C 11.104650 2.137100 6.513750
>> C 11.104650 0.712424 2.171250
>> C 9.870850 2.849524 2.171250
>> C 9.870850 1.424676 6.513750
>> C 11.104650 3.561776 6.513750
>> C 9.870850 0.000000 10.856251
>> C 9.870850 17.096800 10.856251
>> C 11.104650 2.137100 10.856251
>> C 9.870850 0.000000 15.198750
>> C 9.870850 17.096800 15.198750
>> C 11.104650 2.137100 15.198750
>> C 11.104650 0.712424 10.856251
>> C 9.870850 2.849524 10.856251
>> C 9.870850 1.424676 15.198750
>> C 11.104650 3.561776 15.198750
>> C 9.870850 4.274200 2.171250
>> C 11.104650 6.411300 2.171250
>> C 9.870850 4.274200 6.513750
>> C 11.104650 6.411300 6.513750
>> C 11.104650 4.986623 2.171250
>> C 9.870850 7.123724 2.171250
>> C 9.870850 5.698876 6.513750
>> C 11.104650 7.835977 6.513750
>> C 9.870850 4.274200 10.856251
>> C 11.104650 6.411300 10.856251
>> C 9.870850 4.274200 15.198750
>> C 11.104650 6.411300 15.198750
>> C 11.104650 4.986623 10.856251
>> C 9.870850 7.123724 10.856251
>> C 9.870850 5.698876 15.198750
>> C 11.104650 7.835977 15.198750
>> C 9.870850 8.548400 2.171250
>> C 11.104650 10.685500 2.171250
>> C 9.870850 8.548400 6.513750
>> C 11.104650 10.685500 6.513750
>> C 11.104650 9.260824 2.171250
>> C 9.870850 11.397924 2.171250
>> C 9.870850 9.973076 6.513750
>> C 11.104650 12.110176 6.513750
>> C 9.870850 8.548400 10.856251
>> C 11.104650 10.685500 10.856251
>> C 9.870850 8.548400 15.198750
>> C 11.104650 10.685500 15.198750
>> C 11.104650 9.260824 10.856251
>> C 9.870850 11.397924 10.856251
>> C 9.870850 9.973076 15.198750
>> C 11.104650 12.110176 15.198750
>> C 9.870850 12.822599 2.171250
>> C 11.104650 14.959700 2.171250
>> C 9.870850 12.822599 6.513750
>> C 11.104650 14.959700 6.513750
>> C 11.104650 13.535024 2.171250
>> C 9.870850 15.672124 2.171250
>> C 9.870850 14.247275 6.513750
>> C 11.104650 16.384377 6.513750
>> C 9.870850 12.822599 10.856251
>> C 11.104650 14.959700 10.856251
>> C 9.870850 12.822599 15.198750
>> C 11.104650 14.959700 15.198750
>> C 11.104650 13.535024 10.856251
>> C 9.870850 15.672124 10.856251
>> C 9.870850 14.247275 15.198750
>> C 11.104650 16.384377 15.198750
>> C 12.338450 0.000000 2.171250
>> C 12.338450 17.096800 2.171250
>> C 13.572400 2.137100 2.171250
>> C 12.338450 0.000000 6.513750
>> C 12.338450 17.096800 6.513750
>> C 13.572400 2.137100 6.513750
>> C 13.572400 0.712424 2.171250
>> C 12.338450 2.849524 2.171250
>> C 12.338450 1.424676 6.513750
>> C 13.572400 3.561776 6.513750
>> C 12.338450 0.000000 10.856251
>> C 12.338450 17.096800 10.856251
>> C 13.572400 2.137100 10.856251
>> C 12.338450 0.000000 15.198750
>> C 12.338450 17.096800 15.198750
>> C 13.572400 2.137100 15.198750
>> C 13.572400 0.712424 10.856251
>> C 12.338450 2.849524 10.856251
>> C 12.338450 1.424676 15.198750
>> C 13.572400 3.561776 15.198750
>> C 12.338450 4.274200 2.171250
>> C 13.572400 6.411300 2.171250
>> C 12.338450 4.274200 6.513750
>> C 13.572400 6.411300 6.513750
>> C 13.572400 4.986623 2.171250
>> C 12.338450 7.123724 2.171250
>> C 12.338450 5.698876 6.513750
>> C 13.572400 7.835977 6.513750
>> C 12.338450 4.274200 10.856251
>> C 13.572400 6.411300 10.856251
>> C 12.338450 4.274200 15.198750
>> C 13.572400 6.411300 15.198750
>> C 13.572400 4.986623 10.856251
>> C 12.338450 7.123724 10.856251
>> C 12.338450 5.698876 15.198750
>> C 13.572400 7.835977 15.198750
>> C 12.338450 8.548400 2.171250
>> C 13.572400 10.685500 2.171250
>> C 12.338450 8.548400 6.513750
>> C 13.572400 10.685500 6.513750
>> C 13.572400 9.260824 2.171250
>> C 12.338450 11.397924 2.171250
>> C 12.338450 9.973076 6.513750
>> C 13.572400 12.110176 6.513750
>> C 12.338450 8.548400 10.856251
>> C 13.572400 10.685500 10.856251
>> C 12.338450 8.548400 15.198750
>> C 13.572400 10.685500 15.198750
>> C 13.572400 9.260824 10.856251
>> C 12.338450 11.397924 10.856251
>> C 12.338450 9.973076 15.198750
>> C 13.572400 12.110176 15.198750
>> C 12.338450 12.822599 2.171250
>> C 13.572400 14.959700 2.171250
>> C 12.338450 12.822599 6.513750
>> C 13.572400 14.959700 6.513750
>> C 13.572400 13.535024 2.171250
>> C 12.338450 15.672124 2.171250
>> C 12.338450 14.247275 6.513750
>> C 13.572400 16.384377 6.513750
>> C 12.338450 12.822599 10.856251
>> C 13.572400 14.959700 10.856251
>> C 12.338450 12.822599 15.198750
>> C 13.572400 14.959700 15.198750
>> C 13.572400 13.535024 10.856251
>> C 12.338450 15.672124 10.856251
>> C 12.338450 14.247275 15.198750
>> C 13.572400 16.384377 15.198750
>> C -1.233800 0.712424 2.171250
>> C 0.000000 -1.424676 2.171250
>> C -1.233800 17.809223 2.171250
>> C 1.233801 17.809223 2.171250
>> C 14.806200 -1.424676 2.171250
>> C 16.040001 0.712424 2.171250
>> C 13.572400 17.809223 2.171250
>> C 16.040001 17.809223 2.171250
>> C -1.233800 -0.712423 6.513750
>> C 1.233801 -0.712423 6.513750
>> C -1.233800 16.384377 6.513750
>> C 0.000000 18.521477 6.513750
>> C 13.572400 -0.712423 6.513750
>> C 16.040001 -0.712423 6.513750
>> C 16.040001 16.384377 6.513750
>> C 14.806200 18.521477 6.513750
>> C 16.040001 2.137100 2.171250
>> C -1.233800 0.712424 10.856251
>> C 0.000000 -1.424676 10.856251
>> C -1.233800 17.809223 10.856251
>> C 1.233801 17.809223 10.856251
>> C 14.806200 -1.424676 10.856251
>> C 16.040001 0.712424 10.856251
>> C 13.572400 17.809223 10.856251
>> C 16.040001 17.809223 10.856251
>> C -1.233800 -0.712423 15.198750
>> C 1.233801 -0.712423 15.198750
>> C -1.233800 16.384377 15.198750
>> C 0.000000 18.521477 15.198750
>> C 13.572400 -0.712423 15.198750
>> C 16.040001 -0.712423 15.198750
>> C 16.040001 16.384377 15.198750
>> C 14.806200 18.521477 15.198750
>> C 16.040001 2.137100 10.856251
>> C -1.233800 4.986623 2.171250
>> C -1.233800 3.561776 6.513750
>> C 16.040001 3.561776 6.513750
>> C 16.040001 6.411300 2.171250
>> C -1.233800 4.986623 10.856251
>> C -1.233800 3.561776 15.198750
>> C 16.040001 3.561776 15.198750
>> C 16.040001 6.411300 10.856251
>> C -1.233800 9.260824 2.171250
>> C -1.233800 7.835977 6.513750
>> C 16.040001 7.835977 6.513750
>> C 16.040001 10.685500 2.171250
>> C -1.233800 9.260824 10.856251
>> C -1.233800 7.835977 15.198750
>> C 16.040001 7.835977 15.198750
>> C 16.040001 10.685500 10.856251
>> C -1.233800 13.535024 2.171250
>> C -1.233800 12.110176 6.513750
>> C 16.040001 12.110176 6.513750
>> C -1.233800 13.535024 10.856251
>> C -1.233800 12.110176 15.198750
>> C 16.040001 12.110176 15.198750
>> C 2.467749 -1.424676 2.171250
>> C 3.701550 17.809223 2.171250
>> C 3.701550 -0.712423 6.513750
>> C 2.467749 18.521477 6.513750
>> C 2.467749 -1.424676 10.856251
>> C 3.701550 17.809223 10.856251
>> C 3.701550 -0.712423 15.198750
>> C 2.467749 18.521477 15.198750
>> C 4.935351 -1.424676 2.171250
>> C 6.169299 17.809223 2.171250
>> C 6.169299 -0.712423 6.513750
>> C 4.935351 18.521477 6.513750
>> C 4.935351 -1.424676 10.856251
>> C 6.169299 17.809223 10.856251
>> C 6.169299 -0.712423 15.198750
>> C 4.935351 18.521477 15.198750
>> C 7.403100 -1.424676 2.171250
>> C 8.636900 17.809223 2.171250
>> C 8.636900 -0.712423 6.513750
>> C 7.403100 18.521477 6.513750
>> C 7.403100 -1.424676 10.856251
>> C 8.636900 17.809223 10.856251
>> C 8.636900 -0.712423 15.198750
>> C 7.403100 18.521477 15.198750
>> C 9.870850 -1.424676 2.171250
>> C 11.104650 17.809223 2.171250
>> C 11.104650 -0.712423 6.513750
>> C 9.870850 18.521477 6.513750
>> C 9.870850 -1.424676 10.856251
>> C 11.104650 17.809223 10.856251
>> C 11.104650 -0.712423 15.198750
>> C 9.870850 18.521477 15.198750
>> C 12.338450 -1.424676 2.171250
>> C 12.338450 18.521477 6.513750
>> C 12.338450 -1.424676 10.856251
>> C 12.338450 18.521477 15.198750
>>
>> On Monday, December 28, 2020 at 9:48:12 PM UTC+11 tkuehne wrote:
>>
>>> Dear Dmitrii,
>>>
>>> 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)?
>>>
>>>
>>> no this is definitely not the way to go. How did you obtain the given
>>> lattice vectors in the first place?
>>> Since the cell has to be commensurate wrt to your periodic boundary
>>> conditions, they can not be
>>> simply obtained by "visual inspection“.
>>>
>>> Greetings,
>>> Thomas
>>>
>>>
>>> Thank you,
>>> Dmitrii
>>>
>>> ...
>>> [a.u./Bohr**2] -> [1/cm]
>>> 5.14048714338585E+03
>>>
>>>
>>> CELL_TOP| Volume [angstrom^3]:
>>> 21621.753
>>> CELL_TOP| Vector a [angstrom 23.070 0.000 0.000 |a| =
>>> 23.070
>>> CELL_TOP| Vector b [angstrom -10.822 18.744 0.000 |b| =
>>> 21.644
>>> CELL_TOP| Vector c [angstrom 0.000 0.000 50.000 |c| =
>>> 50.000
>>> CELL_TOP| Angle (b,c), alpha [degree]:
>>> 90.000
>>> CELL_TOP| Angle (a,c), beta [degree]:
>>> 90.000
>>> CELL_TOP| Angle (a,b), gamma [degree]:
>>> 120.000
>>> CELL_TOP| Numerically orthorhombic:
>>> NO
>>> WARNING| Particles: 114 10 at distance [au]: 0.00000000
>>> less than: 0.01889726; increase EMAX_SPLINE.
>>>
>>>
>>> *******************************************************************************
>>> * ___
>>> *
>>> * / \
>>> *
>>> * [ABORT]
>>> *
>>> * \___/ GEOMETRY wrong or EMAX_SPLINE too small!
>>> *
>>> * |
>>> *
>>> * O/|
>>> *
>>> * /| |
>>> *
>>> * / \
>>> fist_neighbor_lists.F:607 *
>>>
>>> *******************************************************************************
>>>
>>> --
>>> You received this message because you are subscribed to the Google
>>> Groups "cp2k" group.
>>> To unsubscribe from this group and stop receiving emails from it, send
>>> an email to cp... at googlegroups.com.
>>> To view this discussion on the web visit
>>> https://groups.google.com/d/msgid/cp2k/219773d5-1896-4798-9aaa-c6bd8fbce1acn%40googlegroups.com
>>> <https://groups.google.com/d/msgid/cp2k/219773d5-1896-4798-9aaa-c6bd8fbce1acn%40googlegroups.com?utm_medium=email&utm_source=footer>
>>> .
>>> <Au111_geometry.inp>
>>>
>>>
>>>
>>>
>>> ==============================
>>> Thomas D. Kühne
>>> Dynamics of Condensed Matter
>>> Chair of Theoretical Chemistry
>>> University of Paderborn
>>> Warburger Str. 100
>>> D-33098 Paderborn
>>> Germany
>>> td... at mail.upb.de
>>> +49/(0)5251/60-5726 <+49%205251%20605726>
>>>
>>>
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