Re: [SIESTA-L] negative value for MESH

[Eduardo Anglada]

Clearly there is something wrong going on.
Can you send me (privately) the hole output
(including the output files with coordinates and
cell)
Best,
Eduardo

On 23/05/2008, at 18:26, M.Sairam Swaroop wrote:

Dear Eduardo

After you mentioned i noticed tha the mesh does not change ... i have

grepped the "InitMesh: MESH =" from my output file and here is the output

InitMesh: MESH =   180 x   160 x   384 =    11059200
InitMesh: MESH =   180 x   160 x   384 =    11059200
InitMesh: MESH =   180 x   160 x   384 =    11059200
InitMesh: MESH =   180 x   160 x   384 =    11059200
InitMesh: MESH =   180 x   160 x   384 =    11059200
InitMesh: MESH =   180 x   160 x   384 =    11059200
InitMesh: MESH =   180 x   160 x   384 =    11059200
InitMesh: MESH =   180 x   160 x   384 =    11059200
InitMesh: MESH =   180 x   160 x   384 =    11059200
InitMesh: MESH =   180 x   160 x   384 =    11059200
InitMesh: MESH =   180 x   160 x   384 =    11059200
InitMesh: MESH =153600 x145800 x182250 = -1886683136

I really do not understand what is going on ... another anamoly that i see

is that i have supplied the following lattice vectors as the input

block LatticeVectors
14.982891    0.000680    0.015378
0.000589   12.947787   -0.003033
0.031384   -0.007147   30.441943
%endblock LatticeVectors

but for CG =0 i get the following in the output file
outcell: Unit cell vectors (Ang):
      14.700000    0.000000    0.000000
       0.000000   12.730580    0.000000
       0.000000    0.000000   30.000000

I notice that the job crashed when the cell vector became more then the

input specified
ie

grep "outcell: Cell vector modules (Ang)   :" *.out

outcell: Cell vector modules (Ang) : 14.700000 12.730580 30.000000 outcell: Cell vector modules (Ang) : 14.917065 12.920354 30.024935 outcell: Cell vector modules (Ang) : 14.905544 12.910281 30.023611 outcell: Cell vector modules (Ang) : 14.919716 12.900398 30.139252 outcell: Cell vector modules (Ang) : 14.942395 12.884584 30.324281 outcell: Cell vector modules (Ang) : 14.928030 12.894601 30.207079 outcell: Cell vector modules (Ang) : 14.801968 13.042322 30.402947 outcell: Cell vector modules (Ang) : 14.896749 12.931255 30.255680 outcell: Cell vector modules (Ang) : 14.904436 12.918676 30.309642 outcell: Cell vector modules (Ang) : 14.916736 12.898548 30.395983 outcell: Cell vector modules (Ang) : 14.908514 12.912003 30.338265 outcell: Cell vector modules (Ang) : 14.982899 12.947787 30.441960

Could you help me out with what is going on here.

regards

swaroop