Dear Quantum espresso users, I am not able to run the example code using cp. I am getting the error ' Error in routine tqli (200): too many iterations". I tried reducing the maxiter from 200 to 100 but I still get the same error. Also I changed the time-step but it is no use. The input script I am using is
&CONTROL calculation = 'cp', restart_mode = 'from_scratch', nstep = 5, iprint = 10, isave = 10, tstress = .TRUE., tprnfor = .TRUE., dt = 1.0d0, prefix = 'Si_dimer', pseudo_dir = '/home/ras256us/calc/pspot', outdir = '/home/ras256us/calc/pspot/temp', / &SYSTEM ibrav = 8, celldm(1) = 10., celldm(2) = 1.0, celldm(3) = 1.5, celldm(4) = 0.0, celldm(5) = 0.0, celldm(6) = 0.0, nbnd=8, nat =2, ntyp =1, ecutwfc = 15, ecutrho = 60, nr1b=20,nr2b=20,nr3b=20 occupations = 'ensemble', smearing='fd', degauss=0.025, nspin=1, / &ELECTRONS emass = 1000.d0, emass_cutoff = 4.d0, orthogonalization = 'Gram-Schmidt', startingwfc = 'random', ampre = 0.02, n_inner = 8, tcg = .true., passop=0.3, maxiter = 100, conv_thr=1.d-6 / &IONS ion_dynamics = 'damp', ion_damping = 0., ion_positions = 'from_input', greasp=1.0, ion_radius(1) = 0.8d0, ion_temperature = 'not_controlled', / ATOMIC_SPECIES Si 28.086 Si.pbe-rrkj.UPF ATOMIC_POSITIONS (bohr) Si 0. 0. 0. 1 1 1 Si 0. 0. 5.5 1 1 1 -- Thanks Ravi -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140805/571768bd/attachment.html
