[Smeagol-discuss] 64-bit installation

김명자 mjkim9799 at gmail.com
Tue Apr 7 16:56:04 IST 2009


Dear folks

Does Au wire electrode calculation in the Example directory show error in
64-bit machine?
Last part is as follows.
Can you guess that the compilation was successfully done?
It would be grateful If you supply any simple example.

siesta:                 ===============================
                            Begin MD step =      1
                        ===============================
superc: Internal auxiliary supercell:     5 x     5 x     3  =      75
superc: Number of atoms, orbitals, and projectors:    150   150   600
iodm: Reading Density Matrix from files
InitMesh: MESH =    32 x    32 x    48 =       49152
InitMesh: Mesh cutoff (required, used) =   300.000   338.365 Ry
* Maximum dynamic memory allocated =    13 MB
MKL ERROR : Parameter  1  was incorrect on entry to  ZHEGV
 cdiag: ERROR in routine zhegv:
           1 -th argument had an illegal value
Terminating due to failed diagonalisation
Stopping Program
Sincerely,

Joonho
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