LOBSTER v5.1.1 (g++ 9.3.0)
Copyright (C) 2024 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, M. Pauls, L. Sann, D. Schnieders, A. L. Tchougreeff, and R. Dronskowski
starting on host VDI0120.zit.bam.de on 2024-09-30 at 10:54:36 CEST using 8 threads
detecting used PAW program... VASP
initializing PW system...
initializing Augmentations...
recommended basis functions:
Cl 3p 3s 
Na 2p 3s 
initializing LCAO system...
setting up local basis functions...
Cl (bunge) 3s 3p_y 3p_z 3p_x 
Na (bunge) 3s 2p_y 2p_z 2p_x 
setting up CO interactions... found 48 interactions.
projecting...
calculating overlaps...
post-processing projection...
abs. charge spilling:   0.30%

NOTE: The spilling is a measure for the relocation, *not* the absence of electrons.
number of electrons recovered by projection: 56.0000 of 56

calculating pDOS...
writing DOSCAR.lobster...
writing COOPCAR.lobster...
Writing ICOOPLIST.lobster
calculating pCOHPs...
writing COHPCAR.lobster...
Writing ICOHPLIST.lobster
writing COBICAR.lobster...
Writing ICOBILIST.lobster
writing CHARGE.lobster and GROSSPOP.lobster...
writing polarization to POLARIZATION.lobster...
calculating Madelung energies...
writing SitePotentials.lobster and MadelungEnergies.lobster...
Setting up molecule fragments... found 2 manually defined molecule fragments...
INFO: No errors detected in LCFO definition...
automatically searching point group for molecule NaCl
point group of molecule NaCl is Cuv
automatically searching point group for molecule Na2
point group of molecule Na2 is Duh
INFO: Some atoms were missing in the LCFO basis you defined.
INFO: In order to avoid problems with matrix handling later, 
INFO: I added each remaining atom as a new fragment.
INFO: This is NOT an error. 
Transforming AO basis to MO basis...
Writing fragment molecular orbitals
INFO: You did not specify a value for the point density
INFO: using the gridDensityForPrinting keyword.
INFO: Therefore, I will use the default value of 0.05.
INFO: You did not specify a value for the point density
INFO: using the gridBufferForPrinting keyword.
INFO: Therefore, I will use the default value of 2.00 Angstroms.
Setting up molecular interactions... found 32 interactions.
calculating pMODOS...
writing DOSCAR.LCFO.lobster...
writing COHPCAR.LCFO.lobster...
writing ICOHPLIST.LCFO.lobster...
writing COBICAR.LCFO.lobster...
writing ICOBILIST.LCFO.lobster...
Writing MOFECAR.lobster and IMOFELIST.lobster...
finished in 0 h  3 min  3 s 415 ms of wall time
            0 h 14 min  2 s  50 ms of user time
            0 h  0 min  4 s  90 ms of sys  time
