[CP2K-user] [CP2K:14439] GEOMETRY wrong or EMAX_SPLINE too small!
DMITRII Drugov
dresear... at gmail.com
Fri Jan 1 10:23:55 UTC 2021
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>
>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20210101/5fda2365/attachment.htm>
More information about the CP2K-user
mailing list