<div dir="ltr">Hello All,<div>I am trying to produce<span style="color:rgb(0,0,0);white-space:pre-wrap"> the Hamiltonian for NiO using wannier_ham.x executable. However, I am facing an error</span></div><div>Wannier orthogonalization failed on k-point  1 with status 1</div><div>Wannier orthogonalization failed on k-point  22 with status 1<br></div><div><div data-smartmail="gmail_signature" class="gmail_signature" dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr">Wannier orthogonalization failed on k-point  66 with status 1<br></div><div dir="ltr">Wannier orthogonalization failed on k-point  87 with status 1</div><div>i am using below the input file:&inputPP</div> prefix='NiO'<br> plot_bands = .true.<br> form='amulet'<br> nwan = 16<br>/<br>WANNIER_AC<br> Wannier# 1  3 18<br> atom 1 <br> d 1 1.0<br> Wannier# 2  3 18<br> atom 1 <br> d 2 1.0<br> Wannier# 3  3 18<br> atom 1 <br> d 3 1.0<br> Wannier# 4  3 18<br> atom 1 <br> d 4 1.0<br> Wannier# 5  3 18<br> atom 1 <br> d 5 1.0<br> Wannier# 6  3 18<br> atom 2<br> d 1 1.0<br> Wannier# 7  3 18<br> atom 2 <br> d 2 1.0<br> Wannier# 8  3 18<br> atom 2 <br> d 3 1.0<br> Wannier# 9  3 18<br> atom 2 <br> d 4 1.0<br> Wannier# 10  3 18<br> atom 2 <br> d 5 1.0<br> Wannier# 11  3 18<br> atom 3 <br> p 1 1.0<br> Wannier# 12  3 18<br> atom 3<br> p 2 1.0<br> Wannier# 13  3 18<br> atom 3<br> p 3 1.0<br> Wannier# 14  3 18<br> atom 4 <br> p 1 1.0<br> Wannier# 15  3 18<br> atom 4<br> p 2 1.0<br> Wannier# 16  3 18<br> atom 4<br> p 3 1.0<br> Spin#2:<br> Wannier# 1  3 18<br> atom 1<br> d 1 1.0<br> Wannier# 2  3 18<br> atom 1<br> d 2 1.0<br> Wannier# 3  3 18<br> atom 1<br> d 3 1.0<br> Wannier# 4  3 18<br> atom 1<br> d 4 1.0<br> Wannier# 5  3 18<br> atom 1<br> d 5 1.0<br> Wannier# 6  3 18<br> atom 2<br> d 1 1.0<br> Wannier# 7  3 18<br> atom 2<br> d 2 1.0<br> Wannier# 8  3 18<br> atom 2<br> d 3 1.0<br> Wannier# 9  3  18<br> atom 2<br> d 4 1.0<br> Wannier# 10 3 18<br> atom 2<br> d 5 1.0<br> Wannier# 11 3 18<br> atom 3<br> p 1 1.0<br> Wannier# 12 3 18<br> atom 3<br> p 2 1.0<br> Wannier# 13 3 18<br> atom 3<br> p 3 1.0<br> Wannier# 14 3 18<br> atom 4<br> p 1 1.0<br> Wannier# 15 3 18<br> atom 4<br> p 2 1.0<br> Wannier# 16 3 18<br> atom 4<br> p 3 1.0<br><div><br></div><div><br></div><div>i read the previous messages to correct this error, i converted this input file in energy form:</div><div>&inputPP<br> prefix='NiO'<br> plot_bands = .true.<br> form='amulet'<br> use_energy_int=.true.<br>/<br>WANNIER_AC<br> Wannier# 1 -7.8 20.7<br> atom 1 <br> d 1 1.0<br> Wannier# 2 -7.8 20.7<br> atom 1 <br> d 2 1.0<br> Wannier# 3 -7.8 20.7<br> atom 1 <br> d 3 1.0<br> Wannier# 4 -7.8 20.7<br> atom 1 <br> d 4 1.0<br> Wannier# 5 -7.8 20.7<br> atom 1 <br> d 5 1.0<br> Wannier# 6 -7.8 20.7<br> atom 2<br> d 1 1.0<br> Wannier# 7 -7.8 20.7<br> atom 2 <br> d 2 1.0<br> Wannier# 8 -7.8 20.7<br> atom 2 <br> d 3 1.0<br> Wannier# 9 -7.8 20.7<br> atom 2 <br> d 4 1.0<br> Wannier# 10 -7.8 20.7<br> atom 2 <br> d 5 1.0<br> Wannier# 11 -7.8 20.7<br> atom 3 <br> p 1 1.0<br> Wannier# 12 -7.8 20.7<br> atom 3<br> p 2 1.0<br> Wannier# 13 -7.8 20.7<br> atom 3<br> p 3 1.0<br> Wannier# 14 -7.8 20.7<br> atom 4 <br> p 1 1.0<br> Wannier# 15 -7.8 20.7<br> atom 4<br> p 2 1.0<br> Wannier# 16 -7.8 20.7<br> atom 4<br> p 3 1.0<br> Spin#2:<br> Wannier# 1 -7.8 20.7<br> atom 1<br> d 1 1.0<br> Wannier# 2 -7.8 20.7<br> atom 1<br> d 2 1.0<br> Wannier# 3 -7.8 20.7<br> atom 1<br> d 3 1.0<br> Wannier# 4 -7.8 20.7<br> atom 1<br> d 4 1.0<br> Wannier# 5 -7.8 20.7<br> atom 1<br> d 5 1.0<br> Wannier# 6 -7.8 20.7<br> atom 2<br> d 1 1.0<br> Wannier# 7 -7.8 20.7<br> atom 2<br> d 2 1.0<br> Wannier# 8 -7.8 20.7<br> atom 2<br> d 3 1.0<br> Wannier# 9 -7.8 20.7<br> atom 2<br> d 4 1.0<br> Wannier# 10 -7.8 20.7<br> atom 2<br> d 5 1.0<br> Wannier# 11 -7.8 20.7<br> atom 3<br> p 1 1.0<br> Wannier# 12 -7.8 20.7<br> atom 3<br> p 2 1.0<br> Wannier# 13 -7.8 20.7<br> atom 3<br> p 3 1.0<br> Wannier# 14 -7.8 20.7<br> atom 4<br> p 1 1.0<br> Wannier# 15 -7.8 20.7<br> atom 4<br> p 2 1.0<br> Wannier# 16 -7.8 20.7<br> atom 4<br> p 3 1.0<br></div><div><br></div><div>i selected this emin and emax from scf.out file, but after doing this i am getting this error:</div><div>Warning: card  WANNIER# 1 -7.8 20.7 ignored<br>Warning: card  ATOM 1 ignored<br>Warning: card  D 1 1.0 ignored<br>Warning: card  WANNIER# 2 -7.8 20.7 ignored<br>Warning: card  ATOM 1 ignored<br>Warning: card  D 2 1.0 ignored<br>Warning: card  WANNIER# 3 -7.8 20.7 ignored<br>Warning: card  ATOM 1 ignored<br>Warning: card  D 3 1.0 ignored<br>Warning: card  WANNIER# 4 -7.8 20.7 ignored<br></div><div>......................................</div><div>........................................</div><div> Error in routine wannier_check (1):<br></div><div>   wrong # of atomic wfcs?<br></div><div><br></div><div><br></div><div>I don't understand what wrong i am doing. please give your useful suggestions.</div><div>Thanks in advance.</div><div><br></div><div><br></div><div>With regards,</div><div>Poonam</div><div><br></div><div dir="ltr">-------------------------------------------------------------------------------------------------<br></div><div dir="ltr">Poonam Sharma<div>Research Scholar </div><div>Department of Physics</div><div>Indian Institute of <span>Technology Bombay</span></div><div><div>Mumbai - 400076<br></div>India.<br></div><div><br></div></div></div></div></div></div></div></div></div>