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 calculations and mesh rebuilding.
please do help us out. regards swaroop > Dear M. Swaroop, > > Did you compile siesta with a 64 bit compiler? I think you used > a 32 bit and you have overflown the number of grid points. > (64000 x829440 x984150= 7.05E17) > > So you have to reduce the mesh cutoff and/or use a 64 bits compiler. > > The system is really big, where you able to diagonalize > the hamiltoninan in a different CG step? If yes why it is rebuilding > the mesh, are you using variable cell CG? > > For such a big system do you need so many kpoints? > > Best regards, > Eduardo > > On 22/05/2008, at 11:20, M.Sairam Swaroop wrote: > >> Dear SIESTA Users, >> >> We are facing an annoying problem for CG runs on a HPMPI intel >> machine. >> The siesta job runs fine for the first CG step and then crashes for >> the >> next step. On analysis we found an unreasonable value for MESH = >> -460324864(large & -ve ) . >> >> Could anybody help us out. >> >> OUT PUT FILE >> ................ >> siesta: k-point coordinates (Bohr**-1) and weights: >> siesta: 1 -0.073104 -0.000015 -0.000002 0.111111 >> siesta: 2 0.000000 0.000000 0.000000 0.111111 >> siesta: 3 0.073104 0.000015 0.000002 0.111111 >> siesta: 4 -0.073086 0.084214 -0.000005 0.222222 >> siesta: 5 0.000018 0.084230 -0.000003 0.222222 >> siesta: 6 0.073122 0.084245 -0.000001 0.222222 >> >> siesta: k-grid: Number of k-points = 6 >> siesta: k-grid: Cutoff = 15.075 Ang >> siesta: k-grid: Supercell and displacements >> siesta: k-grid: 3 0 0 0.000 >> siesta: k-grid: 0 3 0 0.000 >> siesta: k-grid: 0 0 1 0.000 >> >> superc: Internal auxiliary supercell: 2 x 2 x 1 >> = 4 >> superc: Number of atoms, orbitals, and projectors: 736 9232 >> 11272 >> >> outcell: Unit cell vectors (Ang): >> 15.160609 -0.003215 -0.000482 >> -0.002785 13.158104 0.000469 >> -0.000960 0.001078 30.149929 >> >> outcell: Cell vector modules (Ang) : 15.160610 13.158104 >> 30.149929 >> outcell: Cell angles (23,13,12) (deg): 89.9959 90.0036 >> 90.0243 >> outcell: Cell volume (Ang**3) : 6014.4545 >> >> InitMesh: MESH =864000 x829440 x984150 = -460324864 >> InitMesh: Mesh cutoff (required, used) = 400.000 414.060 Ry >> >> thanks >> >> swaroop >> >> -- >> M.Sairam Swaroop >> Theoretical Sciences Unit >> JNCASR,Jakkur >> Bangalore-64 >> INDIA >> >> > -- M.Sairam Swaroop Theoretical Sciences Unit JNCASR,Jakkur Bangalore-64 INDIA
