Do not use that many processors for so few atoms. This may be the reason. A good advice is to use no more than the number of atoms in your system.
However, in your case you use a lot of k-points. Then look up the fdf flag Diag.ParallelOverK. 2015-08-26 15:13 GMT+02:00 Barnali Bhattacharya <[email protected]>: > Dear Sir/Madam, > > > > When I am trying to run the siesta parallel, I got the > following error- > > > > …………………………………………………………………………………………………………………………………………………………… > > New_DM. Step: 1 > > Initializing Density Matrix... > > > > InitMesh: MESH = 60 x 60 x 216 = 777600 > > InitMesh: Mesh cutoff (required, used) = 525.000 548.583 Ry > > > > * Maximum dynamic memory allocated = 21 MB > > > > stepf: Fermi-Dirac step function > > Fermid: Iteration has not converged. > > Fermid: Iteration has not converged. > > Fermid: Iteration has not converged. > > Fermid: Iteration has not converged. > > Fermid: Iteration has not converged. > > Fermid: Iteration has not converged. > > ERROR STOP from Node: 12 > > Fermid: Iteration has not converged. > > ERROR STOP from Node: 28 > > Fermid: Iteration has not converged. > > ERROR STOP from Node: 30 > > Fermid: Iteration has not converged. > > ERROR STOP from Node: 27 > > ERROR STOP from Node: 19 > > Fermid: Iteration has not converged. > > ERROR STOP from Node: 35 > > Fermid: Iteration has not converged. > > Fermid: Iteration has not converged. > > ERROR STOP from Node: 55 > > Fermid: Iteration has not converged. > > Fermid: Iteration has not converged. > > ERROR STOP from Node: 56 > > ………………………………………………………………………… > > I have taken different input file (which already run successfully in > another machine), but all the time same error appeared. Now my questions > are- > > Why this error appeared? Is there anything wrong in my installation? Do I > miss anything? > > Could anyone please guide me to fix this problem? Here I have attached > the output file for details information. > > Thanking you. > > > > Sincerely > > > > Barnali Bhattacharya > > Ph.D student, Physics Department > > Assam University, Silchar. > > > -- Kind regards Nick
