Program WANNIER_HAM v.5.0.99 starts on 8May2014 at 19:56:45 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 1 processors Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) Any further DFT definition will be discarded Please, verify this is what you really want file Ni.pz-nd-rrkjus.UPF: wavefunction(s) 4S renormalized file O.pz-rrkjus.UPF: wavefunction(s) 2S renormalized G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 379 379 139 5029 5029 1037 Check: negative/imaginary core charge= -0.000114 0.000000 negative rho (up, down): 3.224E-06 0.000E+00 Spin 1 Wannier # 1 centered on atom Ni (position 0.00000 0.00000 0.00000 ) Bands for generation: from 2 to 9 Trial wavefunction ingredients: 1.0000000000 of l=2, m=1 Wannier # 2 centered on atom Ni (position 0.00000 0.00000 0.00000 ) Bands for generation: from 2 to 9 Trial wavefunction ingredients: 1.0000000000 of l=2, m=2 Wannier # 3 centered on atom Ni (position 0.00000 0.00000 0.00000 ) Bands for generation: from 2 to 9 Trial wavefunction ingredients: 1.0000000000 of l=2, m=3 Wannier # 4 centered on atom Ni (position 0.00000 0.00000 0.00000 ) Bands for generation: from 2 to 9 Trial wavefunction ingredients: 1.0000000000 of l=2, m=4 Wannier # 5 centered on atom Ni (position 0.00000 0.00000 0.00000 ) Bands for generation: from 2 to 9 Trial wavefunction ingredients: 1.0000000000 of l=2, m=5 Wannier # 6 centered on atom O (position 0.50000 0.50000 0.50000 ) Bands for generation: from 2 to 9 Trial wavefunction ingredients: 1.0000000000 of l=1, m=1 Wannier # 7 centered on atom O (position 0.50000 0.50000 0.50000 ) Bands for generation: from 2 to 9 Trial wavefunction ingredients: 1.0000000000 of l=1, m=2 Wannier # 8 centered on atom O (position 0.50000 0.50000 0.50000 ) Bands for generation: from 2 to 9 Trial wavefunction ingredients: 1.0000000000 of l=1, m=3 Spin 1: Wannier# 1 occupation:0.653 energy: 10.268 eV Wannier# 2 occupation:0.989 energy: 9.947 eV Wannier# 3 occupation:0.989 energy: 9.947 eV Wannier# 4 occupation:0.653 energy: 10.268 eV Wannier# 5 occupation:0.989 energy: 9.947 eV Wannier# 6 occupation:0.909 energy: 6.721 eV Wannier# 7 occupation:0.909 energy: 6.721 eV Wannier# 8 occupation:0.909 energy: 6.721 eV Wannier occupation matrix: 0.653 -0.000 0.000 0.000 0.000 -0.005 -0.003 -0.003 -0.000 0.989 -0.000 -0.000 -0.000 0.001 -0.001 -0.012 0.000 -0.000 0.989 0.000 -0.000 0.001 -0.012 -0.001 0.000 -0.000 0.000 0.653 0.000 0.000 0.005 -0.005 0.000 -0.000 -0.000 0.000 0.989 -0.012 0.001 0.001 -0.005 0.001 0.001 0.000 -0.012 0.909 -0.000 0.000 -0.003 -0.001 -0.012 0.005 0.001 -0.000 0.909 0.000 -0.003 -0.012 -0.001 -0.005 0.001 0.000 0.000 0.909 Hamiltonian is in the JK format, 1728 k-points ATTENTION: All k-points weights are real weights Projected Hamiltonian eigenvalues (eV): spin1 6.7186 6.7208 6.7208 9.9472 9.9472 9.9495 10.2680 10.2680