[Smeagol-discuss] Still problems with ZGETRF error

[zx3 at rice.edu]

Dear all:

(1)    I tried to study the conductance between graphene planes, where both the
electrodes and conductor are graphene layers (two plane, A B stacking). (It's
not metal, so this model maybe questionable, but i think it doesn't have
relation wit the ZGETRF error I want to solve).
    Using 10x10x100 k-points sampling good convergence and charge density was
obtained in the BulkTransport calculation. Later EMTransport is performed,
where 4 unit cells (4 A-B bilayers) was used for the scattering part. K-points
sampling was chosen to be 10x10x1. However error was reported as
--------------------------------------------------------------------------
" ** On entry to ZGETRF parameter number  4 had an illegal value" from lapack
--------------------------------------------------------------------------
provided by Ubuntu resposity or
--------------------------------------------------------------------------
"MKL ERROR : Parameter  4  was incorrect on entry to  ZGETRF
MKL ERROR : Parameter  4  was incorrect on entry to  ZGECON
MKL ERROR : Parameter  13  was incorrect on entry to  ZGESVD
MKL ERROR : Parameter  8  was incorrect on entry to  ZGEMM
..."
--------------------------------------------------------------------------
from MKL lapack.
    Thanks to previous discussion between Simon, Ivan and Victor, I know this
should be a supercell mismatch problem. From the output I knew 3X3X3 and 3X3X1
super cell was used for the Bulk and EM Transport respectively. I am quite
confusing that my system is quite similar the Example for Au-Infinite-K
provided by Smeagol expected for the electronic structure. In the example 5x5X3
and 5X5X1 was used for the supercells and it runs properly.
    I change k-points sampling in EMTransport to 10x10x2 but it doesn't work.
(2)    Also I want to know why there is gensvd output as in my system which does
not show up in the Au-infinite-K example
----------------------------------------------
gensvd: Leads decimation
gensvd: Dim of H1 and S1 :     52
gensvd: Rank of H1:             0
gensvd: Rank of (H1,S1):        0
gensvd: Decimated states:      52
gensvd: Decimation from the left
----------------------------------------------.

      For reference, the input file for Bulk/EM Transport calculation were
attached. Thanks a lot.

Zhiping
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