forked from materialsproject/pymatgen
-
Notifications
You must be signed in to change notification settings - Fork 0
/
lobsterout.twospins
42 lines (39 loc) · 1.79 KB
/
lobsterout.twospins
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
LOBSTER v3.1.0 (g++ 7.3.0)
Copyright (C) 2018 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, A. L. Tchougreeff and R. Dronskowski
starting on host mb-sab001.cism.ucl.ac.be on 2019-04-08 at 18:41:42 CEST using 8 threads
detecting used PAW program... VASP
initializing PW system...
initializing Augmentations...
recommended basis functions:
Ti 3d 3p 3s 4s
initializing LCAO system...
setting up local basis functions...
Ti (pbeVaspFit2015) 4s 4p_y 4p_z 4p_x 3d_xy 3d_yz 3d_z^2 3d_xz 3d_x^2-y^2
INFO: There are more PAW bands than local basis functions available.
INFO: To prevent trouble in orthonormalization and Hamiltonian reconstruction
INFO: the PAW bands from 19 and upwards will be ignored.
setting up CO interactions... found 1 interaction.
projecting...
calculating overlaps...
post-processing projection...
WARNING: 60 of 294 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: 25.67%
abs. charge spilling: 36.62%
spillings for spin channel 2
abs. total spilling: 25.67%
abs. charge spilling: 36.62%
calculating pDOS...
writing DOSCAR.lobster...
writing COOPCAR.lobster and ICOOPLIST.lobster...
calculating pCOHPs...
writing COHPCAR.lobster and ICOHPLIST.lobster...
writing CHARGE.lobster...
finished in 0 h 0 min 3 s 71 ms of wall time
0 h 0 min 22 s 660 ms of user time
0 h 0 min 0 s 310 ms of sys time