ABINIT Discussion Forums

Dear Abinitiers

I have been running a calculation to obtain the elastic constants from response theory. After I did run my selfconsistent calculation and obtain the
corresponding DDB, I did calculate the elastic constant through the anaddb facility. But I am getting the following error


Elastic Tensor (relaxed ion) (unit:10^2GP):
(at fixed electric field boundary condition)

1.3389475 0.8551265 0.8533415 0.0000097 -0.0000015 0.0000072
0.8551265 1.3389780 0.8533415 0.0000031 -0.0000014 0.0000072
0.8533192 0.8533564 1.2750271 -0.0000021 0.0000068 -0.0000125
-0.0000038 0.0000051 -0.0000002 0.5463930 0.0000033 -0.0000066
-0.0000029 0.0000035 -0.0000000 0.0000033 0.5465175 0.0000021
-0.0000004 -0.0000004 0.0000000 -0.0000066 0.0000021 0.5575427

Compliance Tensor (relaxed ion) (unit: 10^-2GP^-1):
(at fixed electric field boundary condition)

1.5087627 -0.5580331 -0.6362978 -0.0000260 0.0000106 -0.0000265
-0.5580821 1.5087519 -0.6362579 -0.0000010 0.0000101 -0.0000266
-0.6362321 -0.6363181 1.6359809 0.0000211 -0.0000236 0.0000531
0.0000154 -0.0000183 0.0000023 1.8301846 -0.0000110 0.0000218
0.0000114 -0.0000126 0.0000008 -0.0000110 1.8297676 -0.0000069
0.0000007 0.0000006 -0.0000009 0.0000218 -0.0000069 1.7935845

matrginv : BUG -
The matrix that has been passed in argument of this subroutine
is probably either singular or nearly singular.
The LAPACK routine dgetrf failed.
Action : Contact ABINIT group
Action : contact ABINIT group.


is there anything weird I should be aware? any info you need from my side to get more feedback from your side ?

Regards and thanks!

-aldo.

looks like this failed on the third call to matrginv, for the stress corrected value of the compliance tensor

is your residual stress large? Try without elaflag 5 (no input file, Aldo? Shame on you!)

Matthieu