LOBSTER v4.1.0 (g++ 7.5.0)
Copyright (C) 2021 by Chair of Solid-State and Quantum Chemistry, RWTH Aachen.
All rights reserved. Contributions by S. Maintz, V. L. Deringer, M. Esser, R. Nelson, C. Ertural, P. C. Mueller, A. L. Tchougreeff and R. Dronskowski
starting on host atlas on 2023-03-02 at 14:29:28 CET using 24 threads
detecting used PAW program... Quantum Espresso
initializing PW system...
initializing Augmentations...
recommended basis functions:
Ni 3d 4s 
initializing LCAO system...
setting up local basis functions...
WARNING: You did not specify your basis with the includeOrbitals in the lobsterin file.
WARNING: Thus I will default to includeOrbitals spdf. Make sure this is ok!
Ni (Bunge) 4s 3p_y 3p_z 3p_x 3d_xy 3d_yz 3d_z^2 3d_xz 3d_x^2-y^2 
setting up CO interactions... found 18 interactions.
projecting...
WARNING: Cannot use the tetrahedron method for k-space integration and must fall
WARNING: back to Gaussian smearing which can take significantly longer. Make
WARNING: sure to use the tetrahedron method whenever applicable.

calculating overlaps...
post-processing projection...
WARNING: 13 of 4104 k-points could not be orthonormalized with an accuracy of 1.0E-5.
WARNING: Generally, this is not a critical error. But to help you analyze it,
WARNING: I dumped the band overlap matrices to the file bandOverlaps.lobster.
WARNING: Please check how much they deviate from the identity matrix and decide to
WARNING: use your results only, if you are sure that this is ok.

spillings for spin channel 1
abs. total  spilling:  36.14%
abs. charge spilling:   4.02%

spillings for spin channel 2
abs. total  spilling:  36.11%
abs. charge spilling:   3.37%

calculating pDOS... using Gaussian smearing integration (sigma=0.2eV)
writing DOSCAR.lobster...
writing COOPCAR.lobster and ICOOPLIST.lobster...
SKIPPING writing COOPCAR.lobster and ICOOPLIST.lobster...
calculating pCOHPs... using Gaussian smearing integration (sigma=0.2eV)
writing COHPCAR.lobster and ICOHPLIST.lobster...
writing COBICAR.lobster and ICOBILIST.lobster...
SKIPPING writing COBICAR.lobster and ICOBILIST.lobster...
writing CHARGE.lobster...
SKIPPING writing GROSSPOP.lobster...
writing SitePotentials.lobster and MadelungEnergies.lobster...
skipping writing SitePotentials.lobster and MadelungEnergies.lobster...
finished in 0 h  0 min  7 s 705 ms of wall time
            0 h  2 min 49 s 300 ms of user time
            0 h  0 min  0 s 880 ms of sys  time
