Error while running anaddb on elastics

ilukacevic · Post by **ilukacevic** » Fri Apr 23, 2010 1:13 pm

Dear colleagues,

I am having troubles using anaddb to obtain relaxed ion elastic constants. Running anaddb ends with a note:

** On entry to ZHPEV parameter number 7 had an illegal value

Could anyone help me and explain what this error means and give me suggestions how to continue my calcs?
I read that it is connected with zhpev.f90 routine which diagonalizes matrices, but nothing more.
My rf elastic clalc ends without warnings and I merged ddbs from datasets 1 (gs) and 3 (rf) before running anaddb.

I am interested in metallic Ce, and using abinit 5.8.4 on a Linux cluster.

Thank you all in advance!

Yours,
Igor Lukacevic

PS. Input file is attached

mverstra · Post by **mverstra** » Tue May 04, 2010 1:50 am

Hello Igor,

argument 7 is the dimension of the eigenvalue matrix. I see that

src/77_ddb/piezo9.F90

has a call with arg7 = 3*natom-3 = 0 in your case. I believe the piezo constants have no meaning if you only have 1 atom (no internal degrees of freedom to relax). There should be a check in the code to avoid this, but basically it probably means there is no "relaxed ion" you can define here.

ciao!

Matthieu

ilukacevic · Post by **ilukacevic** » Tue May 04, 2010 9:29 am

Dear Matthieu,

thank You for the explanation. That solves the issue. Actually, a part of this answer was given to me last week by Razvan, but I hadn't time to put it on the forum.

Cheers!

Igor L.

alejandro.bautista · Post by **alejandro.bautista** » Sun Jun 13, 2010 6:29 am

You can try the unit cell. With more than two atoms per cell, anddb works well!

regards

alejandro

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Error while running anaddb on elastics

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