Dear All, Good day all, I am a new user in quantum espresso, I am working on anatase TiO2 (with hexagonal structure) but? I have problem with convergence test? for lattice parameter for TiO2 system.? I have tried to vary celldm 1 from 8.2 to 9.0Bohr but I was unable get a convergence result. Also, I tried to vary celldm 3? from 0.2441 to 1.3441Bohr and? keeping celldm 1 constant, I was unable to get convergence as well. I have my input file below.
&control ? calculation = 'scf', ? restart_mode='from_scratch', ? prefix='TiO2' ? pseudo_dir='/home/funmilayo/espresso-4.2.1/pseudo', ? outdir='./', ??? tprnfor = .true. ? tstress = .true. / &system ? ibrav=6, celldm(1)= 8.6808, celldm(3)= 0.7450, ? nat=3, ntyp=2,occupations='smearing', smearing='marzari-vanderbilt', degauss=0.02 ? ecutwfc= 25.0, / &electrons ?mixing_beta = 0.7 ?diagonalization='davidson' conv_thr =? 1.0d-8 / ATOMIC_SPECIES Ti 47.867? Ti.blyp-sp-van_ak.UPF O? 15.994? O.blyp-van_ak.UPF ATOMIC_POSITIONS Ti 0.00000000?? 0.00000000?? 0.00000000 O? 0.33333333?? 0.33333333?? 0.33333333 O? 0.80000000?? 0.20000000?? 0.50000000 K_POINTS (automatic) 6 6 6? 0? 0? 0 Can anyone please tell me where I have gone wrong.? Thank you all. Ayedun Oluwafunmilayo, PhD student, Department of Physics, University of Agriculture, Abeokuta, Nigeria. -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120408/5b3a4687/attachment.htm
