Program WANNIER_HAM v.5.1rc1 (svn rev. 10908) starts on 29Apr2014 at 17:12:39 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 C.pz-rrkjus.UPF: wavefunction(s) 2S renormalized G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 349 349 151 24163 24163 6999 negative rho (up, down): 3.954E-05 0.000E+00 Spin 1 Wannier # 1 centered on atom C (position 0.00000 0.00000 0.00000 ) Bands for generation: from 0.073 to 0.588 Trial wavefunction ingredients: 1.0000000000 of l=0, m=1 Wannier # 2 centered on atom C (position 0.00000 0.00000 0.00000 ) Bands for generation: from 0.073 to 0.588 Trial wavefunction ingredients: 1.0000000000 of l=1, m=1 Wannier # 3 centered on atom C (position 0.00000 0.00000 0.00000 ) Bands for generation: from 0.073 to 0.588 Trial wavefunction ingredients: 1.0000000000 of l=1, m=2 Wannier # 4 centered on atom C (position 0.00000 0.00000 0.00000 ) Bands for generation: from 0.073 to 0.588 Trial wavefunction ingredients: 1.0000000000 of l=1, m=3 Wannier # 5 centered on atom C (position 0.50000-0.28868 0.00000 ) Bands for generation: from 0.073 to 0.588 Trial wavefunction ingredients: 1.0000000000 of l=0, m=1 Wannier # 6 centered on atom C (position 0.50000-0.28868 0.00000 ) Bands for generation: from 0.073 to 0.588 Trial wavefunction ingredients: 1.0000000000 of l=1, m=1 Wannier # 7 centered on atom C (position 0.50000-0.28868 0.00000 ) Bands for generation: from 0.073 to 0.588 Trial wavefunction ingredients: 1.0000000000 of l=1, m=2 Wannier # 8 centered on atom C (position 0.50000-0.28868 0.00000 ) Bands for generation: from 0.073 to 0.588 Trial wavefunction ingredients: 1.0000000000 of l=1, m=3 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine wannier_proj (1): wrong orthogonalization on k-point %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ...