Dear All, Good day to you all. When I was working on TiO2 .scf.in, I have succeded in getting convergency? for celldium 1 (i.e. a) and celldium 3 which is c/a. I am now on TiO2.nscf.in. The system is complaining about my nbnd., calculation. I am not even too sure of my high symmetric?? values? of my K points. Please? assist me am still fresh in the use of quantum espresso.
&control ? calculation = 'nscf', ? 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)= 8.9300,celldm(3)= 0.6943, nspin =2, starting_magnetization(1) = 0.7, ? nat=3, ntyp=2,occupations='smearing', nbnd =16. smearing='marzari-vanderbilt', degauss= 0.06 ? ecutwfc= 50.0, ecutrho = 200.0 / &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 ?10 0.1250000? 0.1250000? 0.1250000? 1.00 0.1250000? 0.1250000? 0.3750000? 3.00 0.1250000? 0.1250000? 0.6250000? 3.00 0.1250000? 0.1250000? 0.8750000? 3.00 0.1250000? 0.3750000? 0.3750000? 3.00 0.1250000? 0.3750000? 0.6250000? 6.00 0.1250000? 0.3750000? 0.8750000? 6.00 0.1250000? 0.6250000? 0.6250000? 3.00 Thank you all and stay blessed. Ayedun Funmilayo, PhD Student, Department of Physics, Federal University of Agriculture, Abeokuta, Nigeria. -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120609/36b32986/attachment.htm
