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["matthieu verstraete" <matthieu.jean.verstraete@gmail.com>]

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On Wed, Dec 17, 2008 at 4:22 AM, <watermall@126.com> wrote:

Dear abinit users,
     I have studied RF1 and 2 tutorials, and I try to calculate CaLi2 band
structure.  However,there are some errors following in my calculation.
==================================================================
-P-0000  hdr_check: WARNING -
-P-0000   Restart of self-consistent calculation need translated wavefunctions.
-P-0000   Indeed, critical differences between current calculation and
-P-0000   restart file have been detected in:
-P-0000         * the number, position, or weight of k-points
-P-0000         * the format of wavefunctions (istwfk)
-P-0000
================================================================================
-P-0000
-P-0000  inwffil: ERROR
-P-0000   The file pbando_DS1_WFK cannot be used to start the
-P-0000   present calculation. It was asked that the wavefunctions be accurate,
but
-P-0000   at least one of the k points could not be generated from a
symmetrical one.
-P-0000   dksqmax=    1.132759E-11
-P-0000   Action: check your wf file and k point input variables
-P-0000     (e.g. kptopt or shiftk might be wrong in the present dataset or the
preparatory one.
==================================================================

I have searched forum mailing lists, some other users have met this problem,
and some responses to solve this problem.  But I try to change the kpoint set,
and the problem is still. Any suggestion is appreciated. Thank you in advance.

Cheng YC
Nanjing University

-- 
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Dr. Matthieu Verstraete

European Theoretical Spectroscopy Facility (ETSF) 
Dpto. Fisica de Materiales, 
U. del Pais Vasco,            
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Mail : matthieu.jean.verstraete@gmail.com
http://www-users.york.ac.uk/~mjv500