[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>
>
>
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