The ABINIT Users Mailing List ( CLOSED )

["D. R. Hamann" <drhamann@mat-simresearch.com>]

Dear Yong Liu,

Your problem is that Al has one atom per unit cell, and therefore there 
are no relaxed-ion corrections.  When you set elaflag>=2 with one atom 
per cell, the code tries to compute the eigenvalues of a 
zero-dimensional matrix.  Maybe a test should have been included to 
abort with this kind of an error message, but I guess we never thought 
anyone would try this.

Best regards,
Don Hamann


yongliu.yl@gmail.com wrote:
> Dear abinitors,
>  
> When I want to calculate the elastic constants of aluminium using telast_6
> files, an unexpected error occurs. I can not use parameters elaflag 3 and
> instrflag 1 to generate the relaxed- and clamped-ion elastic values. It stops
> unexpectedly with a comment "** On entry to ZHPEV  parameter number  7 had an
> illegal value". But when I set elaflag 1 and instrflag 0, it works well. I
> believe I have set rfatpol and rfdir to do a full calculation at Q=0 point. I
> have no idea what's wrong with it. Please find the input and output files in
> the attachment. Thank you in advance.
>  
> Sincerely,
> Yong
>
>   

--
D. R. Hamann
Mat-Sim Research LLC    | Department of Physics
P.O. Box 742            |  and Astronomy
Murray Hill, NJ 07974   | Rutgers University
phone: 908-370-8079     | 732-445-5500, x4381

email: drhamann@mat-simresearch.com