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Hello Jakob-- > > thank you Charles for the advice, after debugging it turns out that > all atoms have unknown coordinates! Does this mean that I have some > sort of energy blow up? > Maybe. Try passing verbose=2 to genExtendedStructure to get some further hints as to what might be going wrong. I suspect you may have a parameter problem. best regards-- Charles -----BEGIN PGP SIGNATURE----- Version: GnuPG v1.4.9 (GNU/Linux) Comment: Processed by Mailcrypt 3.5.8+ <http://mailcrypt.sourceforge.net/> iD8DBQFJEbOXPK2zrJwS/lYRAk7cAJ4wGteL7xl6G645RTpkpcf+FXP3cgCcD9C9 RbMxzxAt+Suri4hSNufH89A= =hHX8 -----END PGP SIGNATURE-----
