Arun, Two questions, 1. Are you using MPI? and 2. Are you running the code with stderr redirected to your output file? i.e: siesta <in.fdf >& logfile
Regards, Marty 2008/10/21 Arun Kumar Manna <[EMAIL PROTECTED]> > Dear All, > I am facing problem with Optical Conductivity calculation using > siesta2.0 package. After scf calculation, the programme suddenly stops. > And also, I am not getting any error message. My input file structure is > as follows: > > opticalcalculation .true. > optical.Broaden 0.05 eV > optical.EnergyMinimum 0eV > Optical.EnergyMaximum 150eV > optical.polarizationtype unpolarized > %block optical.vector > 0.000 1.000 0.000 > %endblock optical.vector > > And programme stops by writing the following last few lines in output > file: > siesta: Stress tensor (static) (eV/Ang**3): > siesta: -0.004591 0.001509 -0.003361 > siesta: 0.001509 -0.004573 -0.003421 > siesta: -0.003361 -0.003421 -0.007421 > > siesta: Cell volume = 3742.787580 Ang**3 > > siesta: Pressure (static): > siesta: Solid Molecule Units > siesta: 0.00006021 -0.00000053 Ry/Bohr**3 > siesta: 0.00552868 -0.00004848 eV/Ang**3 > siesta: 8.85801365 -0.07766841 kBar > > siesta: Total spin polarization (Qup-Qdown) = 0.008491 > > siesta: Electric dipole (a.u.) = -2.862047 0.000000 2.393311 > siesta: Electric dipole (Debye) = -7.274602 0.000000 6.083193 > > Could anybody please help me by having a look at my input/output file? > > Thanks > Arun > > > > > -- > PhD Student > JNCASR, Bangalore-560064 > India >
