Dear Riping Wang, Wannier orthogonalization procedure fails if there is no enough bands of selected symmetry within the selected bands set. In your case the 13th energy band (or even 12th one) in some k-points corresponds to a wavefunction without any Ni-p contribution (one can check this using projwfc.x). One should increase the energy window for wannier functions generation or exclude from the generation procedure the Ni-p Wannie functions. For Wannier90 code there is the disentanglement procedure that solve this problem. There is no public available similar procedure for wannier_ham.x code yet.
2016-04-20 16:36 GMT+05:00 Wang Riping <[email protected]>: > Dear Developer > > > > > I am now going to use wannier_ham.x > > I make wannier function using the same pw.x results for scf and nscf > calculation. > > > It is for the NiO case shipped as the example in quantum ESPRESSO. > > > When I use one the input file provided in the ESPRESSO example, it works. > > But when I make modification, many Wannier orthogonalization failed. > > The error report like this: > > Computing k-point 1715 > Computing k-point 1716 > > Wannier orthogonalization failed on k-point1716 with status 1 > > Computing k-point 1717 > > Wannier orthogonalization failed on k-point1717 with status 1 > > Computing k-point 1718 > Computing k-point 1719 > > > > I attached as bellow the input file for the case without error and with > error. > > > > wannier.in1 > > > &inputpp > prefix='NiO' > outdir='/home/riping/tmp/' > nwan = 8 > form = amulet > / > WANNIER_AC > Wannier# 1 2 9 > atom 1 > d 1 1.0 > Wannier# 2 2 9 > atom 1 > d 2 1.0 > Wannier# 3 2 9 > atom 1 > d 3 1.0 > Wannier# 4 2 9 > atom 1 > d 4 1.0 > Wannier# 5 2 9 > atom 1 > d 5 1.0 > Wannier# 6 2 9 > atom 2 > p 1 1.0 > Wannier# 7 2 9 > atom 2 > p 2 1.0 > Wannier# 8 2 9 > atom 2 > p 3 1.0 > / > > > > wannier.in2 > > > &inputpp > prefix='NiO' > outdir='outdir' > nwan = 13 > form = amulet > / > WANNIER_AC > Wannier# 1 1 13 > atom 1 > s 1 1.0 > Wannier# 2 1 13 > atom 1 > p 1 1.0 > Wannier# 3 1 13 > atom 1 > p 2 1.0 > Wannier# 4 1 13 > atom 1 > p 3 1.0 > Wannier# 5 1 13 > atom 1 > d 1 1.0 > Wannier# 6 1 13 > atom 1 > d 2 1.0 > Wannier# 7 1 13 > atom 1 > d 3 1.0 > Wannier# 8 1 13 > atom 1 > d 4 1.0 > Wannier# 9 1 13 > atom 1 > d 5 1.0 > Wannier# 10 1 13 > atom 2 > s 1 1.0 > Wannier# 11 1 13 > atom 2 > p 1 1.0 > Wannier# 12 1 13 > atom 2 > p 2 1.0 > Wannier# 13 1 13 > atom 2 > p 3 1.0 > / > > > > Thank you very much. > > > Riping Wang > > 2016.4.20 > > > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum -- С уважением, Дмитрий Коротин Best regards, Dr. Dmitry Korotin Institute of Metal Physics S. Kovalevskaya, 18 620990 Yekaterinburg Russia _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
