I would like to run P2Y on a spin-polarized system.
This is contained in the output of my non-self-consistent calculation:
Code: Select all
k = 0.0000 0.0000 0.0000 band energies (ev):
-9.0840 -9.0840 -9.0840 -9.0840 -9.0840 -9.0840 -8.9815 -8.9815
-8.9815 -8.9815 -5.2677 -5.2677 6.3682 6.3682 6.3682 6.3682
6.3682 6.3682 6.3792 6.3792 10.1578 10.1578 10.1578 10.1578
10.1578 10.1578 14.0564 14.0564 16.1538 16.1538 16.1538 16.1538
16.7874 16.7874 16.7874 16.7874 16.7874 16.7874 19.0500 19.0500
27.7204 27.7204 27.7204 27.7204 27.7204 27.7204 30.2887 30.2887
30.2887 30.2887 30.2887 30.2887 30.4757 30.4757 30.4757 30.4757
30.4757 30.4757 31.7307 31.7307 31.7307 31.7307 37.3278 37.3278
39.4511 39.4511 39.4511 39.4511 39.4511 39.4511 40.7486 40.7486
40.7486 40.7486 42.3634 42.3634 42.3634 42.3634 42.3634 42.3634
42.6256 42.6256 42.7820 42.7820 42.7820 42.7820 42.7820 42.7820
43.8169 43.8169 43.8169 43.8169 43.8169 43.8169 43.9464 43.9464
43.9464 43.9464 43.9464 43.9464
occupation numbers
0.0029 0.0029 0.0029 0.0029 0.0029 0.0029 0.0029 0.0029
0.0029 0.0029 0.0029 0.0029 0.0029 0.0029 0.0029 0.0029
0.0029 0.0029 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
Instead I find this in the r_setup file:
Code: Select all
[RD./SAVE//ns.db1]------------------------------------------
Bands : 100
K-points : 20
G-vectors [RL space]: 5715
Components [wavefunctions]: 4666
Symmetries [spatial+T-rev]: 48
Spinor components : 1
Spin polarizations : 1
Temperature [ev]: 0.000000
Electrons : 18.00000
WF G-vectors : 5715
Max atoms/species : 1
No. of atom species : 2
- S/N 000722 ---------------------------- v.03.02.02 r.633 -
[...]
[WARNING]Non zero Temp. is still unsupported in this version
Fermi Level [ev]:-8.972655
Electronic Temp. [ev K]:0.3700E-2 42.94
Bosonic Temp. [ev K]:0.3700E-2 42.94
States summary : Full Metallic Empty
0001-0006 0007-0010 0011-0100
N of e- - Metallic occ.: 18.00001 1.51956
X BZ K-points : 343
Energy unit is electronVolt [eV]
*X* K [1] : 0.000000 0.000000 0.000000 (iku) * Comp.s 4645 * weight 0.0029
E -0.1113 -0.1113 -0.1113 -0.1113 -0.1113 -0.1113 -0.0088 -0.0088
E -.8839E-2 -.8839E-2 3.705 3.705 15.34 15.34 15.34 15.34
E 15.34085 15.34085 15.35187 15.35187 19.13041 19.13041 19.13041 19.13041
E 19.13041 19.13041 23.02908 23.02908 25.12650 25.12650 25.12650 25.12650
E 25.76004 25.76004 25.76004 25.76004 25.76004 25.76004 28.02268 28.02268
E 36.69303 36.69303 36.69303 36.69303 36.69303 36.69303 39.26138 39.26138
E 39.26138 39.26138 39.26138 39.26138 39.44835 39.44835 39.44835 39.44835
E 39.44835 39.44835 40.70335 40.70335 40.70335 40.70335 46.30046 46.30046
E 48.42379 48.42379 48.42379 48.42379 48.42379 48.42379 49.72121 49.72121
E 49.72121 49.72121 51.33605 51.33605 51.33605 51.33605 51.33605 51.33605
Is there any flag, that I missed, to tell P2Y that the max occupation of my bands is 1.0 and not 2.0?
Thanks,
Marco