[Smeagol-discuss] supercell

[د.محمد مصطفي]

Hi Ivan
In all calculations I noticed that there are  Internal auxiliary
supercell.  For example
 Internal auxiliary supercell:     3 x     3 x     1  =       9
But in some cases I did not see this. I see that
siesta: k-grid: Number of k-points =    15
siesta: k-grid: Cutoff             =    14.319 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid:    5   0   0      0.000
siesta: k-grid:    0   5   0      0.000
siesta: k-grid:    0   0   1      0.000
siesta: overlap:  rmaxh   veclen  direction
siesta: overlap:  16.0896 16.2353   1
siesta: overlap:  rmaxh   veclen  direction
siesta: overlap:  16.0896 16.2353   2
siesta: overlap:  rmaxh   veclen  direction
siesta: overlap:  16.0896 54.1177   3

* Maximum dynamic memory allocated =     2 MB

siesta:                 ===============================
                            Begin MD step =      1
                        ===============================

xijorb: WARNING: orbital pair      1   744 is multiply connected


InitMesh: MESH =    80 x    80 x   250 =     1600000
InitMesh: Mesh cutoff (required, used) =   200.000   210.621 Ry

* Maximum dynamic memory allocated =   852 MB
 The leading minor of order           27  of B is not positive definite.
 The factorization of B could not be completed
  and no eigenvalues or eigenvectors were computed.
Terminating due to failed diagonalisation
Stopping Program

what is the meaning of there is no the supercellcalculation? and
because of there is no supercell calculation there is error.
Best regards

-- 
Mohamed M. Fadlallah
Assistant lecturer
Physics Department
Benha University
Benha, Egypt