Re: [SIESTA-L] negative value for MESH

Dear Eduardo We have compiled siesta with a 64 bit compiler and we have allowed for a variable cell CG minimization. siesta was able to diagonalize the hamiltonian in the first CG step. We need these many k-points due to the periodicity in the system. Are there any issues with variable cell

Re: [SIESTA-L] negative value for MESH

Dear Swaroop, Which are the values of the mesh in the previous CG steps? Are they very different? Maybe we can guess what is going on. Regards, Eduardo On 23/05/2008, at 14:24, M.Sairam Swaroop wrote: Dear Eduardo We have compiled siesta with a 64 bit compiler and we have allowed for a

Re: [SIESTA-L] negative value for MESH

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

Re: [SIESTA-L] negative value for MESH

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

Re: [SIESTA-L] negative value for MESH

Dear Swaroop Please look for an .XV file (or maybe a .STRUCT one) to see if the cell sizes you are writing are there (.XV is in Bohr!) all the best lucas On Fri, 23 May 2008, M.Sairam Swaroop wrote: Dear Eduardo After you mentioned i noticed tha the mesh does not change ... i have

Re: [SIESTA-L] negative value for MESH

Dear Eduardo We have compiled siesta with a 64 bit compiler and we have allowed for a variable cell CG minimization. siesta was able to diagonalize the hamiltonian in the first CG step. We need these many k-points due to the periodicity in the system. Are there any issues with variable cell