[Pw_forum] Question on Construction of Cu(111) surface

[Paolo Giannozzi]

On Tuesday 21 February 2006 04:57, Clark Lee wrote:

> Thank you for your suggestion. I created a (111) surface correctely,
> however, when i run scf calculation it stoped withour any error message.

possible reasons for this are listed the manual

> And the programe also stoped for the case of 'nscf' calculation with 
> the error:

the non-scf calculation should be run AFTER a successful scf one. 
It is possible to do a non-scf calculation using the potential
generated by a superposition of atomic charge densities, but
more often than not the resulting charge will not integrate to 
the expected value and you will get an error message
(that you may easily remove, if you want)

Paolo

-- 
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513 
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